Gaussian 09 GINC-KIMIK2025 CBGUSER 000233228 EM64L-G09RevD.01 14-Dec-2017 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 261.0398999999998 0 1 AuxInfo=1/0/N:17,16,10,15,11,12,7,8,9,6,14,13,1,2,5,4,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s4s13;s10s14;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9455.inp" -scrdir="/scratch/" chk=000233228.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 000233228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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 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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 11 12 13 16 14 17 6 7 8 9 10 11 18 19 12 20 21 13 22 15 23 24 25 26 27 14 15 28 29 30 31 32 33 34 1.7861 1.7861 1.3686 1.4521 1.3941 1.4524 1.4216 1.4845 1.4844 1.4074 1.4181 1.5328 1.1181 1.1154 1.5327 1.1155 1.1182 1.405 1.0884 1.3902 1.0868 1.1098 1.1077 1.1081 1.1095 1.4136 1.3997 1.0908 1.0966 1.0928 1.0958 1.0928 1.0927 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 14 6 6 7 5 5 9 5 5 5 11 11 18 5 5 5 12 12 20 6 6 13 6 6 15 1 1 1 7 7 24 2 2 2 8 8 26 3 3 9 4 4 13 10 10 14 3 3 3 29 29 30 4 4 4 32 32 33 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 7 8 8 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 13 22 22 15 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 14 14 13 15 15 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.4871 113.7455 118.8529 119.1498 114.6851 120.381 120.171 119.3104 113.5348 108.4824 108.643 110.1119 110.222 105.5163 113.6757 108.4902 108.4963 110.2318 110.1065 105.4964 120.104 122.2853 117.5962 120.2087 120.7598 119.0211 108.1473 108.0625 108.1004 112.0928 112.2303 108.0564 108.127 108.0784 108.0159 112.2165 112.1635 108.0835 112.1153 127.7388 120.134 120.0041 120.3958 119.4294 120.8071 120.2158 118.9759 110.4702 109.5779 101.719 110.7984 111.9624 111.9634 110.185 110.4622 102.1778 111.1316 110.9791 111.5778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 17 17 14 14 14 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 6 6 23 23 3 3 9 9 4 4 13 13 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 16 16 16 14 14 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 9 14 29 30 31 13 15 32 33 34 9 10 9 10 11 18 19 11 18 19 12 20 21 12 20 21 13 22 13 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 3 14 3 14 14 28 14 28 4 15 4 15 10 28 10 28 -177.1891 1.543 53.033 -69.3131 172.0546 115.4365 -69.3388 65.4686 -57.7027 -176.5248 164.0844 -20.208 15.5167 -168.7756 -68.4126 54.3411 168.574 81.5046 -155.7417 -41.5088 69.9512 -167.0393 -52.9016 -79.8705 43.139 157.2767 174.8043 -3.7767 -0.9401 -179.5211 -175.0552 3.7561 0.6983 179.5096 -179.9502 -60.9258 60.8958 58.1986 177.223 -60.9554 -57.8087 61.2157 -176.9627 178.0028 -62.892 59.0067 55.9528 175.0581 -63.0433 -60.0328 59.0724 -179.0289 179.3549 0.5142 -1.9987 179.1606 -0.0217 -179.6287 -178.8535 1.5395 -3.2062 -178.4771 175.4356 0.1647 -175.6631 3.9487 -0.4111 179.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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= 10440 NPrTT= 51127 LenC2= 9078 LenP2D= 28814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.03D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00333 0.00349 0.00398 0.00473 0.00669 0.00837 0.01013 0.01687 0.01884 0.01964 0.01998 0.02053 0.02131 0.02147 0.02308 0.02469 0.02760 0.03230 0.04325 0.04766 0.05326 0.05374 0.05448 0.05724 0.05737 0.05757 0.08905 0.09268 0.10108 0.10322 0.10619 0.10690 0.12324 0.12954 0.14413 0.15034 0.15618 0.15710 0.15871 0.15992 0.16018 0.16044 0.16060 0.16272 0.16461 0.16599 0.17114 0.17429 0.19139 0.20789 0.21913 0.22427 0.23106 0.23561 0.24084 0.24276 0.24951 0.25947 0.26068 0.27355 0.28127 0.28599 0.29359 0.29515 0.31829 0.31977 0.32026 0.32393 0.32598 0.32645 0.32811 0.32992 0.33049 0.34027 0.34189 0.34241 0.34303 0.34562 0.34650 0.34802 0.34969 0.35291 0.35991 0.37498 0.38939 0.40353 0.40729 0.41404 0.43864 0.44205 0.45653 0.47389 0.49589 0.54599 0.60019 RFO step: Lambda=-1.35935556D-07. 1 2 0.00149817 0.00000085 0.00000060 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.57713 3.57590 2.67283 2.80138 2.67974 2.79964 2.68150 2.78050 2.78059 2.69523 2.70010 2.91429 2.08884 2.08643 2.91459 2.08660 2.08856 2.66215 2.06580 2.66245 2.06559 2.07866 2.07767 2.07768 2.07866 2.68886 2.66171 2.06912 2.09125 2.08690 2.07982 2.09159 2.08940 2.08041 2.00701 1.98801 2.10579 2.11013 2.06721 2.11261 2.11780 2.05278 1.95356 1.92955 1.90369 1.91032 1.90292 1.86133 1.95307 1.90327 1.92942 1.90343 1.91038 1.86184 2.11622 2.13800 2.02896 2.10537 2.11525 2.06245 1.90737 1.84265 1.84700 1.96580 1.96221 1.93084 1.90786 1.84784 1.84294 1.96161 1.96463 1.93119 2.04275 2.13463 2.10489 2.13579 2.08158 2.06507 2.12058 2.10109 2.06150 1.91849 1.93741 1.83837 1.91714 1.91771 1.93345 1.92339 1.93639 1.84261 1.91439 1.91834 1.92776 -2.11593 1.07141 1.13558 -0.98902 -3.08260 1.19949 -1.98427 1.09461 -1.02916 -3.11792 -3.13464 0.00818 -0.00424 3.13858 -1.43396 0.70063 2.74196 1.71856 -2.43004 -0.38871 1.43939 -2.73647 -0.69484 -1.71315 0.39417 2.43580 3.10922 -0.03454 -0.03355 3.10587 -3.09478 0.02997 0.04800 -3.11043 3.06311 -1.17794 1.01775 0.91758 2.95972 -1.12778 -1.11236 0.92978 3.12547 -3.07866 -1.03231 1.16241 1.09729 -3.13954 -0.94482 -0.93359 1.11277 -2.97569 -3.10885 -0.01218 0.03479 3.13146 -0.01711 3.11919 3.14082 -0.00606 -0.04549 3.13790 -3.13974 0.04364 -3.13032 0.01645 -0.02918 3.11758 0.00003 0.00001 -0.00007 0.00000 0.00015 0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00005 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00003 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00008 0.00001 -0.00005 0.00004 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00006 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00005 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00005 -0.00006 0.00001 0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00007 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00009 0.00002 -0.00005 0.00000 0.00011 -0.00002 0.00004 0.00005 0.00002 -0.00001 -0.00007 0.00033 0.00024 0.00059 0.00070 0.00060 -0.00048 -0.00031 0.00049 0.00046 0.00049 0.00061 0.00056 0.00051 0.00046 -0.00045 -0.00046 -0.00050 -0.00036 -0.00037 -0.00040 -0.00041 -0.00046 -0.00047 -0.00051 -0.00055 -0.00057 0.00000 -0.00007 0.00004 -0.00003 0.00010 -0.00003 0.00005 -0.00008 -0.00013 -0.00014 -0.00014 -0.00011 -0.00012 -0.00012 -0.00014 -0.00015 -0.00015 -0.00011 -0.00011 -0.00016 -0.00004 -0.00004 -0.00009 -0.00008 -0.00008 -0.00013 -0.00020 -0.00011 -0.00014 -0.00005 -0.00008 -0.00011 0.00005 0.00002 0.00035 0.00018 0.00026 0.00009 -0.00016 -0.00013 0.00001 0.00004 0.00010 0.00003 -0.00005 0.00004 0.00030 0.00011 -0.00021 -0.00010 0.00000 -0.00010 0.00008 0.00003 -0.00001 -0.00003 -0.00008 -0.00006 0.00002 0.00005 0.00002 -0.00015 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00008 0.00007 0.00001 0.00009 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00011 0.00007 0.00002 0.00004 -0.00013 0.00009 -0.00017 -0.00032 0.00024 -0.00002 0.00013 0.00017 -0.00042 -0.00001 0.00032 0.00016 0.00001 -0.00004 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00004 0.00004 0.00009 0.00002 -0.00003 0.00003 -0.00015 0.00009 -0.00006 0.00018 0.00002 -0.00013 -0.00008 -0.00004 0.00010 -0.00006 0.00011 -0.00015 0.00003 0.00001 -0.00002 0.00001 -0.00010 0.00038 -0.00005 -0.00018 -0.00002 -0.00003 0.00009 -0.00010 -0.00010 0.00012 0.00000 -0.00002 -0.00009 0.00010 0.00018 0.00021 0.00008 -0.00071 -0.00116 0.00149 0.00135 0.00149 0.00154 0.00169 0.00052 0.00067 -0.00065 -0.00103 -0.00087 0.00034 -0.00004 0.00012 -0.00051 -0.00059 -0.00046 -0.00150 -0.00158 -0.00145 0.00019 0.00013 0.00004 -0.00001 -0.00001 0.00028 0.00013 0.00043 -0.00005 0.00007 -0.00012 0.00049 0.00062 0.00042 0.00023 0.00036 0.00016 0.00000 -0.00001 -0.00020 0.00017 0.00017 -0.00002 0.00013 0.00013 -0.00007 -0.00016 -0.00034 -0.00011 -0.00029 0.00000 -0.00003 -0.00029 -0.00032 -0.00019 0.00027 0.00001 0.00046 0.00014 0.00017 -0.00029 -0.00026 0.00012 0.00004 -0.00006 0.00004 0.00027 0.00010 -0.00018 -0.00007 0.00002 -0.00005 0.00004 0.00002 -0.00001 0.00000 -0.00010 -0.00005 0.00002 0.00004 0.00001 -0.00012 0.00002 0.00000 0.00002 0.00000 0.00000 0.00008 0.00006 0.00001 0.00010 -0.00006 -0.00002 -0.00001 -0.00003 0.00003 -0.00007 -0.00005 -0.00009 0.00002 0.00006 0.00000 -0.00010 0.00009 -0.00018 -0.00033 0.00021 -0.00002 0.00019 0.00016 -0.00042 -0.00006 0.00032 0.00015 0.00006 -0.00003 -0.00005 0.00000 0.00006 -0.00004 -0.00003 0.00007 0.00006 0.00005 0.00005 0.00002 -0.00003 -0.00014 0.00012 -0.00006 0.00019 -0.00002 -0.00011 -0.00011 -0.00004 0.00007 -0.00004 0.00018 -0.00020 0.00001 0.00000 0.00000 -0.00001 -0.00009 0.00029 -0.00003 -0.00022 -0.00002 0.00008 0.00006 -0.00006 -0.00005 0.00014 -0.00001 -0.00009 0.00024 0.00033 0.00076 0.00091 0.00068 -0.00119 -0.00147 0.00198 0.00180 0.00198 0.00214 0.00225 0.00103 0.00114 -0.00111 -0.00150 -0.00137 -0.00002 -0.00041 -0.00028 -0.00092 -0.00104 -0.00093 -0.00201 -0.00213 -0.00202 0.00018 0.00006 0.00008 -0.00004 0.00008 0.00024 0.00019 0.00035 -0.00018 -0.00006 -0.00026 0.00038 0.00050 0.00030 0.00009 0.00021 0.00001 -0.00011 -0.00012 -0.00036 0.00013 0.00013 -0.00011 0.00005 0.00005 -0.00020 -0.00036 -0.00046 -0.00025 -0.00034 -0.00008 -0.00014 -0.00024 -0.00030 0.00017 0.00045 0.00027 0.00055 -0.00002 0.00004 -0.00028 -0.00022 3.57725 3.57594 2.67277 2.80142 2.68001 2.79974 2.68132 2.78043 2.78061 2.69518 2.70014 2.91430 2.08884 2.08643 2.91450 2.08655 2.08858 2.66219 2.06580 2.66234 2.06561 2.07865 2.07769 2.07768 2.07866 2.68894 2.66177 2.06913 2.09134 2.08684 2.07980 2.09158 2.08937 2.08044 2.00694 1.98796 2.10570 2.11015 2.06727 2.11262 2.11770 2.05287 1.95337 1.92922 1.90390 1.91030 1.90310 1.86149 1.95265 1.90321 1.92974 1.90358 1.91044 1.86181 2.11617 2.13799 2.02902 2.10533 2.11522 2.06252 1.90743 1.84270 1.84704 1.96582 1.96219 1.93070 1.90798 1.84778 1.84313 1.96159 1.96452 1.93108 2.04271 2.13470 2.10485 2.13597 2.08138 2.06508 2.12059 2.10110 2.06149 1.91840 1.93771 1.83834 1.91692 1.91769 1.93353 1.92345 1.93634 1.84256 1.91453 1.91833 1.92767 -2.11569 1.07174 1.13634 -0.98811 -3.08192 1.19830 -1.98574 1.09659 -1.02736 -3.11595 -3.13249 0.01043 -0.00321 3.13972 -1.43507 0.69914 2.74059 1.71854 -2.43045 -0.38899 1.43847 -2.73751 -0.69577 -1.71516 0.39204 2.43378 3.10941 -0.03448 -0.03347 3.10583 -3.09469 0.03022 0.04819 -3.11009 3.06293 -1.17800 1.01749 0.91796 2.96021 -1.12748 -1.11227 0.92998 3.12547 -3.07878 -1.03243 1.16205 1.09743 -3.13941 -0.94493 -0.93354 1.11282 -2.97589 -3.10922 -0.01264 0.03454 3.13112 -0.01719 3.11905 3.14059 -0.00636 -0.04532 3.13835 -3.13947 0.04419 -3.13034 0.01649 -0.02947 3.11736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000021 0.005226 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.209527e-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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 11 12 13 16 14 17 6 7 8 9 10 11 18 19 12 20 21 13 22 15 23 24 25 26 27 14 15 28 29 30 31 32 33 34 1.8929 1.8923 1.4144 1.4824 1.4181 1.4815 1.419 1.4714 1.4714 1.4263 1.4288 1.5422 1.1054 1.1041 1.5423 1.1042 1.1052 1.4087 1.0932 1.4089 1.0931 1.1 1.0995 1.0995 1.1 1.4229 1.4085 1.0949 1.1066 1.1043 1.1006 1.1068 1.1057 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 14 6 6 7 5 5 9 5 5 5 11 11 18 5 5 5 12 12 20 6 6 13 6 6 15 1 1 1 7 7 24 2 2 2 8 8 26 3 3 9 4 4 13 10 10 14 3 3 3 29 29 30 4 4 4 32 32 33 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 7 8 8 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 13 22 22 15 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 14 14 13 15 15 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 114.9933 113.9047 120.653 120.9015 118.4425 121.0438 121.3408 117.6154 111.9305 110.5549 109.0733 109.4532 109.029 106.6461 111.9028 109.0494 110.5475 109.0587 109.4564 106.6755 121.2505 122.4983 116.2511 120.629 121.1947 118.1696 109.2841 105.5759 105.8251 112.6319 112.4265 110.6293 109.3122 105.8732 105.5926 112.3921 112.5649 110.6492 117.0408 122.3055 120.6013 122.3719 119.2657 118.3197 121.5005 120.3838 118.115 109.9214 111.0056 105.3308 109.844 109.8765 110.7783 110.2019 110.9473 105.5737 109.6867 109.9126 110.4525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 16 16 13 13 13 17 17 14 14 14 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 6 6 23 23 3 3 9 9 4 4 13 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 13 13 16 16 16 14 14 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 9 14 29 30 31 13 15 32 33 34 9 10 9 10 11 18 19 11 18 19 12 20 21 12 20 21 13 22 13 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 3 14 3 14 14 28 14 28 4 15 4 15 10 28 10 -121.2337 61.3874 65.064 -56.6668 -176.6201 68.7259 -113.6902 62.7164 -58.9668 -178.6439 -179.6015 0.4686 -0.2429 179.8273 -82.1598 40.1433 157.1027 98.4661 -139.2308 -22.2714 82.4711 -156.7881 -39.8116 -98.1564 22.5845 139.561 178.1454 -1.9792 -1.9222 177.9532 -177.3176 1.7174 2.7502 -178.2147 175.5033 -67.4909 58.3128 52.5735 169.5792 -64.6171 -63.7335 53.2723 179.076 -176.3945 -59.147 66.6014 62.8701 -179.8825 -54.134 -53.4906 63.7568 -170.4947 -178.1241 -0.6979 1.9931 179.4193 -0.9804 178.7165 179.956 -0.3471 -2.6061 179.7882 -179.8937 2.5006 -179.354 0.9425 -1.672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0398999999998 AuxInfo=1/0/N:17,16,10,15,11,12,7,8,9,6,14,13,1,2,5,4,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s4s13;s10s14;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278742 0.000000 8.187731 6.062496 0.000000 8.102638 8.184743 2.951781 0.000000 4.067545 4.067962 4.752745 5.632787 0.000000 4.769835 4.798700 3.615841 4.212742 1.421555 0.000000 2.691591 4.776771 6.070296 6.488742 1.484499 2.502249 0.000000 4.801619 2.691210 4.953035 6.502109 1.484430 2.506009 2.499576 0.000000 6.043283 4.657200 2.301119 3.713394 2.454633 1.407385 3.784398 2.877586 0.000000 4.642106 6.108276 4.166975 3.697351 2.461365 1.418141 2.885820 3.803468 2.438437 0.000000 1.786061 4.879484 6.475615 6.718555 2.523929 3.159107 1.532755 3.257792 4.333645 3.334860 0.000000 4.884611 1.786062 5.101840 6.765645 2.525860 3.180249 3.243684 1.532705 3.315628 4.399515 3.287987 0.000000 7.001467 5.874429 1.368624 2.431618 3.737028 2.436905 4.933202 4.281736 1.405038 2.806501 5.354882 4.586628 0.000000 6.912285 6.983394 2.497969 1.394076 4.239557 2.820646 5.134102 5.146032 2.442692 2.425845 5.458904 5.501815 1.413634 0.000000 5.826842 7.065420 3.732755 2.424274 3.730437 2.434658 4.272856 4.938548 2.806735 1.390167 4.574092 5.408026 2.429375 1.399677 0.000000 9.328402 7.421765 1.452072 2.653338 6.097141 4.853584 7.342782 6.391524 3.653856 5.114390 7.667528 6.480936 2.424338 2.930897 4.326079 0.000000 8.867905 9.278575 3.920925 1.452406 6.390631 5.023557 7.191729 7.367439 4.651014 4.352297 7.606816 7.854626 3.446420 2.384025 3.051714 3.478087 0.000000 2.867576 5.845552 6.333031 6.317223 2.122774 2.740551 1.118074 3.405541 4.127833 2.630357 2.185859 4.287096 5.085619 5.022289 3.961283 7.503559 6.831057 0.000000 2.864755 4.692879 6.874673 7.513215 2.122820 3.410662 1.115364 2.618720 4.575031 3.936020 2.185232 3.470150 5.823647 6.139989 5.325482 8.208903 8.172271 1.778014 0.000000 4.753184 2.847594 6.007882 7.517768 2.120888 3.409479 2.626534 1.115498 3.930645 4.581320 3.511367 2.185414 5.333394 6.143235 5.816244 7.451486 8.302214 3.531375 2.254170 0.000000 5.867645 2.884099 4.418225 6.323107 2.123022 2.736192 3.410313 1.118245 2.633342 4.125687 4.294102 2.185875 3.971212 5.026731 5.072720 5.866749 7.121692 4.146272 3.541476 1.778022 0.000000 6.504407 3.905560 2.443694 4.568111 2.725861 2.191312 4.169584 2.551502 1.088434 3.442377 4.752877 2.899764 2.139082 3.412082 3.894394 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22406 0.97376 1.01194 1.08110 0.92310 1.79530 1.79049 1.80284 0.22794 0.22825 0.22743 0.82864 0.76840 0.92314 0.79445 0.69014 0.97114 0.74381 1.22406 0.97377 1.01194 1.08129 0.92279 1.79867 1.78728 1.80267 0.22773 0.22846 0.22744 0.87093 0.72816 0.92105 0.86664 0.62151 0.96609 1.13227 0.85940 0.94304 0.88954 1.05587 1.11226 1.28692 0.21121 0.32027 0.44867 1.13227 0.85945 0.93641 0.91275 0.99191 1.31396 1.14735 0.19102 0.43249 0.39394 1.15921 0.83103 0.81365 0.76105 0.93451 0.91835 1.20731 0.06879 0.05608 0.42516 1.17438 0.81406 0.76566 0.30509 0.83146 0.95328 0.79871 -0.07157 -0.26278 0.15257 1.17435 0.81421 0.73248 0.63408 0.88664 0.85949 0.88023 0.17426 0.14412 0.08680 1.17435 0.81421 0.73264 0.63430 0.92428 0.81855 0.88376 0.19833 0.11882 0.09259 1.17421 0.81401 0.73994 0.55231 0.89745 0.93164 0.84509 0.13996 0.16263 0.27216 1.17424 0.81411 0.74172 0.52595 0.91712 0.91271 0.83472 0.08581 0.11285 0.27797 1.17436 0.81409 0.73102 0.77915 0.88407 0.82380 0.92685 0.21657 0.14677 0.13472 1.17435 0.81409 0.73042 0.78264 0.92472 0.78235 0.92866 0.26061 0.10274 0.13537 1.17438 0.81381 0.77162 0.32339 0.91094 0.82372 0.82692 -0.02071 0.01085 0.18984 1.17428 0.81401 0.75768 0.30628 0.78464 0.93272 0.87151 -0.00967 -0.05191 0.20200 1.17433 0.81401 0.74924 0.53928 0.91754 0.93205 0.78907 0.09151 0.11931 0.24984 1.17434 0.81422 0.75358 0.67899 0.70773 0.98478 0.95131 0.06304 0.18825 0.19073 1.17436 0.81424 0.75168 0.67168 0.85354 0.92408 0.86553 0.14862 0.17274 0.14673 0.50905 0.25016 0.50873 0.24809 0.50872 0.24622 0.50836 0.24541 0.51490 0.22106 0.52056 0.24500 0.51319 0.22612 0.50751 0.19230 0.50762 0.18727 0.51352 0.22701 0.51594 0.24672 0.51175 0.23560 0.52052 0.26478 0.51748 0.25960 0.51955 0.25589 0.51835 0.26465 0.51645 0.24957 -2.7730 -1.1351 -0.9775 3.1518 -110.0407 -124.0741 -118.3267 1.6852 -0.7032 2.0591 7.4398 -6.5936 -0.8462 1.6852 -0.7032 2.0591 -320.0671 -51.1126 -30.3178 -126.7079 -3.3790 -34.4953 -56.8143 -4.0531 -19.3855 -5.0186 -6077.8277 -2704.8276 -396.8124 102.2936 -26.8907 47.0943 -4.4056 16.0696 -9.6214 -1607.4857 -1098.4938 -509.5381 36.6579 -45.3515 12.3708 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 0 261.0398999999998 AuxInfo=1/0/N:17,16,10,15,11,12,7,8,9,6,14,13,1,2,5,4,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s4s13;s10s14;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.085919 0.000000 8.577097 6.218743 0.000000 8.351144 8.409753 2.938536 0.000000 4.159215 4.159516 4.883029 5.709107 0.000000 4.921048 4.934348 3.733332 4.290692 1.418991 0.000000 2.808857 5.075642 6.213786 6.575524 1.471378 2.511460 0.000000 5.084087 2.808907 5.105865 6.592795 1.471425 2.514599 2.528309 0.000000 6.290726 4.738535 2.407657 3.770274 2.476912 1.426253 3.824386 2.910458 0.000000 4.717051 6.304214 4.233428 3.741534 2.482783 1.428832 2.912700 3.831265 2.442336 0.000000 1.892936 5.474345 6.853426 7.006784 2.497638 3.276831 1.542173 3.437713 4.551846 3.408890 0.000000 5.481244 1.892286 5.340668 7.035646 2.497407 3.282853 3.434532 1.542336 3.415573 4.558829 3.729136 0.000000 7.255668 5.964683 1.414400 2.489200 3.768397 2.470521 4.981708 4.318644 1.408749 2.820377 5.601938 4.725364 0.000000 7.129535 7.151233 2.485205 1.418057 4.291515 2.873041 5.199288 5.201009 2.459672 2.458198 5.697309 5.704198 1.422884 0.000000 5.950813 7.266145 3.746521 2.438782 3.767681 2.465327 4.320692 4.979395 2.808854 1.408910 4.726504 5.605214 2.431053 1.408515 0.000000 9.326317 6.957473 1.482426 3.077944 5.919323 4.740983 7.203806 6.166534 3.509538 5.070406 7.592310 6.103024 2.443341 3.090402 4.394054 0.000000 9.365619 9.031225 3.185560 1.481507 6.456255 5.085605 7.379748 7.219691 4.424220 4.673792 8.040995 7.828907 3.134828 2.430711 3.465431 3.531783 0.000000 2.905802 6.063350 6.361125 6.313393 2.128116 2.702087 1.105369 3.365792 4.086566 2.640849 2.176138 4.431677 5.048501 5.013542 3.968337 7.398304 7.040640 0.000000 3.003079 4.922012 6.957909 7.547052 2.108481 3.384826 1.104091 2.584582 4.562510 3.947489 2.169709 3.569370 5.815627 6.157031 5.344263 8.024829 8.254439 1.772022 0.000000 4.938097 2.995472 6.138153 7.558296 2.108286 3.385866 2.585278 1.104181 3.942983 4.568073 3.576587 2.170301 5.341945 6.156764 5.812138 7.248191 8.130101 3.430727 2.160641 0.000000 6.070275 2.914343 4.538524 6.338837 2.127949 2.704775 3.367079 1.105217 2.636026 4.093578 4.433820 2.176209 3.963410 5.013499 5.041164 5.723019 6.770853 3.999206 3.434071 1.772311 0.000000 6.801409 3.902462 2.550924 4.618511 2.761264 2.214632 4.226435 2.598975 1.093172 3.456370 4.992720 2.926206 2.131175 3.421863 3.900242 3.654012 5.131559 4.677926 4.768456 3.638455 2.073690 0.000000 3.862575 6.790166 5.326229 4.591044 2.747217 2.203228 2.580103 4.212946 3.447956 1.093063 2.900253 4.979021 3.912732 3.430096 2.152639 6.127244 5.528729 2.062088 3.621448 4.752562 4.667426 4.390344 0.000000 2.431327 4.861153 7.161840 7.646032 2.856203 3.801808 2.212193 3.355310 4.887312 4.213584 1.099978 3.251267 6.031275 6.318951 5.505532 7.832160 8.707444 3.105509 2.502091 3.424367 4.438592 5.123460 3.878604 0.000000 2.434563 5.922305 6.424198 6.288470 2.782875 3.076743 2.209252 3.909875 4.297902 2.903489 1.099454 4.068406 5.139671 5.065318 4.056259 7.012445 7.439525 2.576578 3.103770 4.306397 4.804195 4.896322 2.410868 1.808569 0.000000 5.934362 2.434675 4.573096 6.327383 2.788217 3.089352 3.914530 2.208977 2.915022 4.312415 4.076634 1.099463 4.055253 5.077813 5.150736 5.164018 7.187836 4.811126 4.305968 3.104012 2.570638 2.431885 4.894661 3.695341 4.123375 0.000000 4.862631 2.430986 6.229482 7.655135 2.847976 3.796398 3.343239 2.211511 4.211104 4.880821 3.241667 1.099981 5.495713 6.314324 6.025067 6.894667 8.568469 4.427233 3.410216 2.506858 3.105907 3.898672 5.095197 2.501828 3.676815 1.808797 0.000000 6.183261 8.304252 4.631427 2.631811 4.656781 3.459127 4.962973 5.958692 3.903708 2.178168 5.231246 6.592115 3.417252 2.153210 1.094929 5.118832 3.639194 4.445723 5.999320 6.728118 6.077679 4.994715 2.478810 6.100379 4.476231 6.153642 6.921022 0.000000 8.979282 6.431203 2.130770 3.718768 5.724253 4.667692 6.993802 5.900325 3.513086 5.094138 7.202395 5.579258 2.763789 3.498829 4.607062 1.106640 4.454832 7.323864 7.813249 7.000030 5.593473 3.562182 6.103329 7.317516 6.605094 4.553529 6.286048 5.372878 0.000000 9.435663 7.847399 2.142621 2.364079 6.331558 5.031343 7.492734 6.798908 3.989220 5.048119 7.809232 6.813767 2.717314 2.816058 4.113339 1.104340 2.937157 7.560454 8.399433 7.878095 6.436237 4.385258 6.048731 8.157312 7.116280 5.881575 7.526052 4.633867 1.809401 0.000000 10.335053 7.373184 2.066793 3.890184 6.766132 5.652836 8.111032 6.852628 4.328728 6.076429 8.570507 6.763530 3.332930 4.051717 5.404591 1.100595 4.008190 8.327375 8.868917 7.908976 6.286023 4.277594 7.150107 8.764502 8.042852 5.839132 7.622182 6.118454 1.806699 1.814727 0.000000 9.123135 9.275471 3.849727 2.133644 6.373694 5.071659 7.162515 7.222371 4.631643 4.543503 7.940574 8.025082 3.543557 2.733242 3.412233 4.470431 1.106823 6.682503 7.991638 8.034550 6.782169 5.402526 5.278665 8.700604 7.410960 7.513385 8.744529 3.467567 5.354717 3.968787 4.973592 0.000000 9.668891 8.512505 2.522228 2.142099 6.371036 5.062857 7.453960 6.922679 4.150736 4.962195 8.213083 7.501104 2.883135 2.715897 3.948197 3.017396 1.105664 7.229105 8.251976 7.843900 6.336565 4.653260 5.923047 8.786343 7.700757 6.853437 8.339985 4.373169 4.048335 2.717872 3.290958 1.808887 0.000000 10.256921 10.005713 3.981961 2.069450 7.496930 6.106196 8.393386 8.274561 5.436604 5.610428 8.971519 8.812538 4.092133 3.329367 4.310958 3.987166 1.100903 8.035620 9.298197 9.204385 7.835812 6.124047 6.415597 9.641077 8.300565 8.112704 9.533854 4.296840 4.925037 3.198139 4.324887 1.807501 1.812500 0.000000 0.3829853 0.2021675 0.1390946 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= 209 209 209 209 209 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 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= 10440 NPrTT= 51127 LenC2= 9046 LenP2D= 28536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1591.46444765882 -1591.53362886753 -0.069181208713 -1591.65463859083 -0.121009723304 -1591.65472608402 -0.000087493192 -1591.68202192656 -0.027295842538 -1591.68332180156 -0.001299874995 -1591.68335546875 -0.000033667190 -1591.68336923516 -0.000013766412 -1591.68362738361 -0.000258148447 -1591.68362700472 0.000000378892 -1591.68362776814 -0.000000763428 -1591.68362793438 -0.000000166240 -1591.68362794276 -0.000000008375 -1591.68362794350 -0.000000000745 -1591.68362794354 -0.000000000038 -1591.68362794357 -0.000000000028 -1591.68362794 16 1.586613414546e+03 -6.648665092654e+03 2.022280871173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09099620e+00 -4.46584365e-01 -3.84560509e-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 17 8 8 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 1 1 1 1 0.023998169 -0.030497872 0.003398808 0.017978957 0.034374192 0.000525896 -0.002829047 0.009953649 0.000520535 -0.006207490 -0.002461947 0.009557282 0.013195523 0.001602450 0.008645708 0.011116723 0.001269770 -0.009343807 -0.008565732 0.001676606 -0.016776582 -0.008644713 -0.004795534 -0.016439212 0.002490560 -0.006091595 -0.001277126 0.005130865 -0.005335478 -0.002136365 -0.017822462 0.023521195 0.008349068 -0.013574425 -0.025244137 0.010707984 0.014693222 -0.003336122 -0.002929181 0.005802888 0.003910111 0.001998453 -0.000948260 -0.002368818 -0.000105428 0.000166300 0.012676624 0.006025703 -0.006947398 0.001131513 0.012133996 0.005580046 0.004794479 0.004549309 -0.004680184 -0.000040676 0.005077350 -0.004321687 -0.000531033 0.005440481 0.006196024 -0.003523303 0.004619661 -0.001426187 0.002305509 0.000614566 0.001422046 -0.003386379 -0.000032525 -0.001521352 -0.008812492 -0.003710366 0.002365461 0.001127411 -0.003945015 0.003008692 -0.001062043 -0.003785219 -0.003008598 0.007954837 -0.004472378 -0.001005797 -0.002766972 0.001351477 -0.004290738 0.001245397 0.001643872 -0.008627378 -0.000396433 -0.002354047 -0.007824180 0.002907679 0.001169209 -0.001088622 -0.008400139 -0.004632431 -0.002167343 0.002738089 -0.009571610 -0.007643880 -0.004138540 -0.004818067 0.034374192 0.008913009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1591.70692133847 -1591.70697687523 -0.000055536759 -1591.70716792504 -0.000191049809 -1591.70716697805 0.000000946983 -1591.70716871404 -0.000001735988 -1591.70716874387 -0.000000029830 -1591.70716880932 -0.000000065450 -1591.70716881369 -0.000000004370 -1591.70716881373 -0.000000000043 -1591.70716881378 -0.000000000049 -1591.70716881 10 1.585818947221e+03 -6.586777337664e+03 1.991810322154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22404 0.97399 1.01231 1.08157 0.92862 1.79602 1.78879 1.80256 0.22831 0.22885 0.22778 0.83261 0.74092 0.91580 0.84552 0.70262 0.98580 0.74383 1.22404 0.97399 1.01231 1.08173 0.92836 1.80121 1.78511 1.80104 0.22791 0.22912 0.22789 0.89869 0.69426 0.89660 0.94513 0.63588 0.95120 1.13233 0.85941 0.94078 0.91667 1.18908 1.14103 1.09477 0.34500 0.34474 0.33996 1.13234 0.85941 0.94068 0.91770 0.96868 1.34804 1.10691 0.19317 0.47515 0.36047 1.15909 0.83119 0.80447 0.73253 0.94380 0.93402 1.21159 0.07819 0.06980 0.42674 1.17440 0.81409 0.76480 0.31280 0.82273 0.94136 0.80575 -0.08821 -0.23056 0.17938 1.17432 0.81424 0.73481 0.62579 0.88349 0.86636 0.88883 0.15042 0.13994 0.08767 1.17432 0.81423 0.73482 0.62727 0.94772 0.79979 0.89132 0.19634 0.07149 0.10981 1.17426 0.81400 0.74069 0.56823 0.89710 0.92651 0.82946 0.11951 0.16377 0.28090 1.17429 0.81413 0.74333 0.54019 0.91910 0.90294 0.82078 0.09798 0.08588 0.27549 1.17450 0.81406 0.73776 0.77218 0.87666 0.77417 0.92428 0.22103 0.15577 0.13928 1.17450 0.81406 0.73768 0.77280 0.95244 0.70978 0.91322 0.27588 0.09521 0.14476 1.17443 0.81387 0.76512 0.35857 0.88275 0.82008 0.83202 -0.05213 -0.00974 0.20017 1.17436 0.81399 0.76010 0.33802 0.77246 0.92623 0.85688 -0.02311 -0.01523 0.21063 1.17438 0.81401 0.74982 0.56690 0.91552 0.93013 0.77226 0.05013 0.15343 0.24421 1.17437 0.81431 0.74661 0.69768 0.89732 0.96512 0.76375 0.17487 0.19274 0.10433 1.17438 0.81431 0.74664 0.69379 0.85645 0.97113 0.79696 0.15296 0.19910 0.12184 0.51187 0.23987 0.51336 0.24708 0.51336 0.24616 0.51180 0.23635 0.51243 0.22982 0.51751 0.24662 0.51200 0.22535 0.51088 0.19458 0.51121 0.19335 0.51207 0.22594 0.51168 0.24054 0.51292 0.26735 0.50878 0.23240 0.51406 0.25631 0.51274 0.26558 0.51042 0.24142 0.51420 0.25697 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 Cl O O 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 H H H H -0.059939 -0.058296 -0.303769 -0.302562 -0.191421 0.503458 -0.365869 -0.367116 -0.514430 -0.374109 -0.589689 -0.590342 0.214859 0.185666 -0.370795 -0.531122 -0.527556 0.248255 0.239558 0.240484 0.251852 0.257743 0.235879 0.262649 0.294542 0.295446 0.261995 0.247781 0.219737 0.258819 0.229628 0.221673 0.248162 0.228829 0.00000 -5.33006119e-01 -4.51008151e-02 -7.46202429e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3548 -0.1146 -0.1897 1.3728 -114.7010 -129.4074 -115.4822 -0.4992 -0.8085 6.5095 5.1625 -9.5438 4.3813 -0.4992 -0.8085 6.5095 -277.7356 -39.1351 -11.7387 -127.2401 23.2256 -25.3892 -53.4514 2.7564 -2.9672 -7.0361 -6070.9975 -3164.2652 -407.2355 182.6068 -3.0186 63.2533 120.6190 -16.5891 99.5252 -1756.7010 -1082.1468 -569.7965 135.4275 -47.6692 36.9277 0 -1591.7071688 9.656E-9 3.514E-5 3.8382028,-7.0956131,3.2574103,-0.3711199,-0.6011062,4.8396334 C01 [X(C12H17Cl2N1O2)] -0.5330061 -0.0451008 -0.0746202 @ 0.000011307 -0.000023793 0.000012857 -0.000000880 0.000005545 -0.000012466 0.000064432 -0.000038302 0.000015042 -0.000131213 -0.000074986 0.000059853 -0.000047979 -0.000052998 0.000057822 0.000010973 0.000006232 0.000009197 0.000040721 0.000011515 -0.000029305 0.000020493 0.000035439 -0.000017961 0.000014096 0.000007154 -0.000030653 -0.000042939 -0.000015907 0.000005790 -0.000012931 0.000012038 0.000006094 -0.000004904 -0.000021939 -0.000025196 -0.000073711 0.000098142 -0.000001698 0.000162199 0.000044093 -0.000059181 0.000033741 -0.000013242 0.000031735 -0.000053636 -0.000015754 -0.000080252 0.000016202 0.000016472 -0.000073055 -0.000026910 0.000005070 0.000018690 -0.000003838 -0.000012623 -0.000008691 -0.000005392 -0.000013202 -0.000000880 0.000013658 -0.000000387 -0.000013577 0.000004508 -0.000009810 -0.000006180 0.000009191 0.000002765 0.000016404 -0.000012967 -0.000001987 0.000014892 -0.000015627 0.000008667 0.000012213 0.000010959 0.000006008 0.000004759 -0.000012422 -0.000018390 0.000003188 -0.000002653 0.000002055 0.000005578 0.000014134 0.000001402 0.000028617 0.000027724 0.000041703 0.000027531 0.000015774 0.000005544 -0.000011273 -0.000017078 0.000006326 0.000013753 0.000001600 -0.000012672 0.000013442 -0.000006634 0.000009820 0.000012911 261.0398999999998 AuxInfo=1/0/N:17,16,10,15,11,12,7,8,9,6,14,13,1,2,5,4,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s4s13;s10s14;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000233228 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:17,16,10,15,11,12,7,8,9,6,14,13,1,2,5,4,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s4s13;s10s14;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11534.inp" -scrdir="/scratch/" chk=000233228-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 000233228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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 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| 0.000205 0.000069 0.091603 0.023791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.370657e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.4408444751 220 500 220 73 73 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 0 261.0398999999998 AuxInfo=1/0/N:17,16,10,15,11,12,7,8,9,6,14,13,1,2,5,4,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s4s13;s10s14;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.085920 0.000000 8.577097 6.218743 0.000000 8.351145 8.409753 2.938536 0.000000 4.159216 4.159516 4.883028 5.709107 0.000000 4.921049 4.934348 3.733332 4.290693 1.418990 0.000000 2.808857 5.075642 6.213786 6.575524 1.471378 2.511461 0.000000 5.084088 2.808908 5.105865 6.592795 1.471425 2.514598 2.528309 0.000000 6.290726 4.738536 2.407657 3.770274 2.476911 1.426252 3.824386 2.910458 0.000000 4.717051 6.304215 4.233428 3.741534 2.482784 1.428833 2.912701 3.831265 2.442336 0.000000 1.892936 5.474345 6.853426 7.006784 2.497638 3.276831 1.542173 3.437714 4.551845 3.408890 0.000000 5.481244 1.892286 5.340668 7.035647 2.497408 3.282854 3.434533 1.542337 3.415573 4.558830 3.729136 0.000000 7.255668 5.964683 1.414400 2.489201 3.768396 2.470521 4.981708 4.318643 1.408749 2.820376 5.601937 4.725364 0.000000 7.129535 7.151234 2.485206 1.418057 4.291515 2.873041 5.199288 5.201009 2.459671 2.458198 5.697309 5.704198 1.422883 0.000000 5.950812 7.266145 3.746521 2.438782 3.767681 2.465328 4.320692 4.979395 2.808854 1.408910 4.726503 5.605215 2.431053 1.408516 0.000000 9.326317 6.957473 1.482426 3.077944 5.919322 4.740983 7.203806 6.166534 3.509538 5.070406 7.592310 6.103024 2.443341 3.090403 4.394054 0.000000 9.365619 9.031225 3.185560 1.481507 6.456255 5.085605 7.379748 7.219691 4.424220 4.673792 8.040995 7.828907 3.134828 2.430711 3.465432 3.531783 0.000000 2.905802 6.063350 6.361125 6.313393 2.128116 2.702087 1.105369 3.365792 4.086566 2.640849 2.176137 4.431677 5.048499 5.013541 3.968336 7.398303 7.040640 0.000000 3.003079 4.922012 6.957908 7.547052 2.108481 3.384826 1.104091 2.584582 4.562509 3.947488 2.169708 3.569370 5.815626 6.157030 5.344262 8.024828 8.254438 1.772022 0.000000 4.938097 2.995473 6.138152 7.558296 2.108285 3.385865 2.585278 1.104181 3.942983 4.568073 3.576586 2.170302 5.341945 6.156764 5.812137 7.248190 8.130101 3.430726 2.160640 0.000000 6.070276 2.914343 4.538524 6.338837 2.127948 2.704774 3.367079 1.105217 2.636026 4.093578 4.433820 2.176210 3.963410 5.013499 5.041163 5.723019 6.770852 3.999205 3.434071 1.772311 0.000000 6.801409 3.902462 2.550924 4.618511 2.761263 2.214631 4.226435 2.598975 1.093172 3.456370 4.992719 2.926206 2.131175 3.421863 3.900242 3.654012 5.131559 4.677926 4.768456 3.638454 2.073690 0.000000 3.862575 6.790166 5.326229 4.591045 2.747217 2.203228 2.580102 4.212946 3.447955 1.093063 2.900252 4.979021 3.912731 3.430096 2.152639 6.127245 5.528729 2.062087 3.621447 4.752561 4.667426 4.390343 0.000000 2.431327 4.861154 7.161840 7.646032 2.856203 3.801808 2.212193 3.355311 4.887313 4.213585 1.099977 3.251267 6.031274 6.318952 5.505531 7.832161 8.707443 3.105509 2.502091 3.424367 4.438592 5.123460 3.878604 0.000000 2.434563 5.922306 6.424198 6.288470 2.782875 3.076744 2.209252 3.909876 4.297903 2.903490 1.099454 4.068406 5.139671 5.065318 4.056259 7.012446 7.439526 2.576577 3.103769 4.306397 4.804196 4.896322 2.410868 1.808569 0.000000 5.934362 2.434676 4.573095 6.327382 2.788217 3.089351 3.914530 2.208978 2.915022 4.312415 4.076633 1.099464 4.055252 5.077813 5.150736 5.164018 7.187836 4.811126 4.305967 3.104012 2.570638 2.431885 4.894661 3.695341 4.123375 0.000000 4.862632 2.430986 6.229481 7.655135 2.847976 3.796398 3.343240 2.211512 4.211104 4.880822 3.241667 1.099980 5.495713 6.314325 6.025067 6.894667 8.568469 4.427233 3.410217 2.506859 3.105907 3.898672 5.095197 2.501829 3.676815 1.808797 0.000000 6.183261 8.304253 4.631427 2.631811 4.656782 3.459127 4.962973 5.958692 3.903708 2.178168 5.231246 6.592116 3.417252 2.153209 1.094929 5.118832 3.639194 4.445723 5.999320 6.728118 6.077680 4.994715 2.478811 6.100380 4.476231 6.153642 6.921022 0.000000 8.979283 6.431203 2.130771 3.718768 5.724252 4.667692 6.993802 5.900325 3.513087 5.094138 7.202395 5.579258 2.763790 3.498830 4.607062 1.106640 4.454832 7.323864 7.813249 7.000030 5.593473 3.562182 6.103330 7.317517 6.605095 4.553529 6.286048 5.372878 0.000000 9.435663 7.847400 2.142621 2.364079 6.331558 5.031342 7.492734 6.798908 3.989220 5.048119 7.809231 6.813768 2.717315 2.816058 4.113339 1.104340 2.937158 7.560454 8.399432 7.878095 6.436237 4.385258 6.048731 8.157312 7.116280 5.881575 7.526052 4.633866 1.809401 0.000000 10.335053 7.373184 2.066793 3.890184 6.766132 5.652836 8.111032 6.852628 4.328728 6.076429 8.570506 6.763530 3.332930 4.051717 5.404591 1.100594 4.008191 8.327375 8.868916 7.908975 6.286023 4.277594 7.150107 8.764502 8.042852 5.839131 7.622182 6.118453 1.806699 1.814727 0.000000 9.123135 9.275472 3.849728 2.133644 6.373694 5.071659 7.162516 7.222371 4.631643 4.543502 7.940574 8.025083 3.543557 2.733242 3.412234 4.470431 1.106822 6.682503 7.991638 8.034550 6.782169 5.402526 5.278665 8.700605 7.410961 7.513385 8.744530 3.467567 5.354717 3.968787 4.973592 0.000000 9.668891 8.512505 2.522228 2.142100 6.371036 5.062857 7.453960 6.922679 4.150735 4.962195 8.213082 7.501104 2.883135 2.715897 3.948198 3.017396 1.105664 7.229105 8.251975 7.843900 6.336564 4.653260 5.923047 8.786343 7.700757 6.853436 8.339985 4.373169 4.048335 2.717873 3.290958 1.808887 0.000000 10.256922 10.005714 3.981962 2.069450 7.496931 6.106197 8.393387 8.274561 5.436605 5.610428 8.971519 8.812539 4.092134 3.329368 4.310959 3.987166 1.100904 8.035620 9.298197 9.204386 7.835812 6.124047 6.415598 9.641078 8.300566 8.112704 9.533854 4.296840 4.925038 3.198140 4.324888 1.807501 1.812501 0.000000 C12H17Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:17,16,10,15,11,12,7,8,9,6,14,13,1,2,5,4,3/E:(5,6)(7,8)(13,14)/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:34ClClOONC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s2s8;s3s9;s4s13;s10s14;s3;s4;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3829852 0.2021675 0.1390946 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= 10440 NPrTT= 51127 LenC2= 9046 LenP2D= 28536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1591.49943757084 -1591.56048126168 -0.061043690848 -1591.67820304655 -0.117721784865 -1591.68387084059 -0.005667794044 -1591.70566022499 -0.021789384400 -1591.70703292705 -0.001372702054 -1591.70708020848 -0.000047281433 -1591.70710252494 -0.000022316456 -1591.70709200838 0.000010516552 -1591.70709163263 0.000000375753 -1591.70709233095 -0.000000698324 -1591.70709249149 -0.000000160532 -1591.70709251353 -0.000000022046 -1591.70709251418 -0.000000000644 -1591.70709251430 -0.000000000121 -1591.70709251432 -0.000000000025 -1591.70709251 16 1.585819408631e+03 -6.586778291292e+03 1.991810945672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907130. 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= 24310 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= 1.07D-14 1.00D-09 XBig12= 3.87D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.07D+02 2.59D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.52D-01 4.75D-02. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.34D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.80D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.05D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.93D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.728 -3.641 188.626 -7.966 -0.144 99.706 365.749 -10.339 341.777 -25.598 -12.849 159.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2310.300S 2017-12-14T18:10:12.000+01:00 -100.69478 -100.69418 -18.78278 -18.77899 -14.04161 -9.96596 -9.96555 -9.96415 -9.96016 -9.95850 -9.95796 -9.95359 -9.94042 -9.93984 -9.91111 -9.90888 -9.90794 -9.17337 -9.17278 -6.99905 -6.99847 -6.98560 -6.98535 -6.98500 -6.98474 -0.96288 -0.94275 -0.88785 -0.78216 -0.78147 -0.76795 -0.70287 -0.69534 -0.68388 -0.64961 -0.63025 -0.61467 -0.58400 -0.57885 -0.55420 -0.52416 -0.49565 -0.46981 -0.45981 -0.44949 -0.43157 -0.42547 -0.42195 -0.41821 -0.40942 -0.39807 -0.38919 -0.38333 -0.38051 -0.37664 -0.37288 -0.36491 -0.35786 -0.35310 -0.33953 -0.33449 -0.32483 -0.29917 -0.29801 -0.26861 -0.26147 -0.26064 -0.25908 -0.25894 -0.24190 -0.22071 -0.20840 -0.17586 -0.04603 -0.04230 -0.02767 -0.02410 0.03199 0.05299 0.05574 0.06758 0.08404 0.08755 0.09373 0.10630 0.11030 0.11147 0.11502 0.12360 0.13099 0.14336 0.14501 0.15024 0.15924 0.16484 0.16618 0.16956 0.17091 0.17861 0.18511 0.19000 0.19991 0.21221 0.22094 0.22860 0.23259 0.23466 0.23951 0.25135 0.25911 0.26404 0.28365 0.28797 0.29085 0.29372 0.30106 0.31175 0.31743 0.32277 0.34563 0.34962 0.35831 0.36069 0.36627 0.37954 0.38449 0.39418 0.40535 0.41538 0.42291 0.43398 0.43792 0.44637 0.45429 0.46050 0.47061 0.49560 0.51414 0.52693 0.54382 0.58050 0.59004 0.60247 0.61145 0.62516 0.63767 0.64927 0.65424 0.67244 0.69923 0.70851 0.72581 0.74728 0.75422 0.77089 0.79268 0.82107 0.82862 0.84049 0.85670 0.87859 0.89252 0.89613 0.90442 0.91780 0.92209 0.95272 0.96183 0.98030 0.98555 0.98874 1.02034 1.02870 1.06295 1.06519 1.08121 1.09454 1.11244 1.11475 1.12008 1.12626 1.13762 1.15155 1.17679 1.18736 1.20194 1.22584 1.23433 1.28298 1.35540 1.44544 1.45584 1.54905 1.72569 1.76774 5.89831 5.89859 5.89934 5.90328 5.91606 5.92072 8.64499 8.67766 22.28395 22.46717 22.48947 22.51309 22.53519 22.55595 22.56597 22.59092 22.61883 22.63693 22.71937 22.78698 31.54204 41.55080 41.56813 217.51716 217.55493 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 Cl O O 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 H H H H -0.059899 -0.058293 -0.303775 -0.302588 -0.191343 0.503628 -0.366177 -0.367130 -0.514312 -0.374172 -0.589564 -0.590402 0.214894 0.185599 -0.370808 -0.531081 -0.527498 0.248332 0.239636 0.240513 0.251836 0.257680 0.235852 0.262615 0.294504 0.295440 0.261985 0.247789 0.219715 0.258791 0.229612 0.221662 0.248144 0.228812 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 Cl Cl O O N C C C C C C C C C C C C -0.059899 -0.058293 -0.303775 -0.302588 -0.191343 0.503628 0.121792 0.125219 -0.256632 -0.138320 -0.032445 -0.032976 0.214894 0.185599 -0.123019 0.177037 0.171119 0.00000 -5.27410903e-01 -8.47812809e-02 -7.83491620e-02 2.30727600e+02 -3.64058321e+00 1.88626148e+02 -7.96602438e+00 -1.44356921e-01 9.97058685e+01 -9.9728 -6.0492 -0.0023 -0.0017 -0.0015 3.4028 20.2789 34.8256 39.2156 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 19.7503 34.7418 39.2018 41.6799 71.4044 90.8356 101.0384 115.5230 133.6036 150.9648 158.9385 161.2420 202.6583 204.8461 220.6335 241.3930 256.6216 269.6582 315.9608 350.3091 384.6370 413.2968 433.9835 486.3880 516.1362 544.2662 585.3202 640.0200 661.7293 679.3229 700.6084 716.3781 730.0982 778.2973 788.8691 803.5351 846.4114 856.2878 930.5282 942.1529 950.8455 980.2145 998.6585 1030.2709 1042.2616 1044.7108 1090.6968 1111.8195 1112.4385 1121.2692 1147.9757 1154.8775 1157.8978 1195.0555 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