Gaussian 09 GINC-KIMIK2033 CBGUSER 000261635 EM64L-G09RevD.01 8-Mar-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 281.07259999999985 0 1 AuxInfo=1/0/N:17,19,12,16,9,10,14,15,6,7,18,8,5,11,13,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;s1s8;s8;s3s4s6;s9;s10;s11;s12;s2s14s15;s16s17;s5;s6;s6;s9;s10;s12;s14;s15;s16;s17;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21234.inp" -scrdir="/scratch/" chk=000261635.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 000261635 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 35 16 14 12 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 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 19 11 18 13 13 31 32 6 7 8 20 13 21 22 9 10 11 12 14 23 15 24 16 17 25 18 26 18 27 19 28 19 29 30 1.7254 1.7239 1.2186 1.3952 1.0048 1.0094 1.5413 1.5176 1.5179 1.1294 1.5173 1.1078 1.1175 1.4054 1.404 1.4057 1.4029 1.3964 1.0914 1.3967 1.0919 1.3968 1.398 1.091 1.3971 1.0906 1.3965 1.0903 1.3972 1.0907 1.3979 1.0897 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 31 6 6 6 7 7 8 5 5 5 13 13 21 5 5 9 5 5 11 7 7 14 7 7 15 1 1 8 8 8 17 3 3 4 9 9 18 10 10 18 11 11 19 12 12 19 2 2 14 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 32 32 7 8 20 8 20 20 13 21 22 21 22 22 9 10 10 11 12 12 14 23 23 15 24 24 8 16 16 17 25 25 4 6 6 18 26 26 18 27 27 19 28 28 19 29 29 14 15 15 17 30 30 123.3159 119.2361 116.2552 113.1912 109.3864 107.2649 111.7532 107.0205 107.9693 113.0899 111.4476 109.4176 110.7162 106.9529 104.7729 118.6584 121.9958 119.3454 120.351 122.1936 117.4541 120.6231 120.0547 119.3215 120.6846 119.9366 119.3784 120.1183 117.598 122.2822 120.9661 120.0798 118.9531 119.4762 123.3007 117.168 118.7934 120.6331 120.5734 118.7621 120.6543 120.5832 119.1167 120.3047 120.5785 120.4185 119.6662 119.9153 119.1155 119.0949 121.7896 119.7608 119.9466 120.2926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 31 31 32 32 7 7 7 8 8 8 20 20 20 6 6 8 8 20 20 6 6 7 7 20 20 5 5 21 21 22 22 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 6 3 6 13 21 22 13 21 22 13 21 22 9 10 9 10 9 10 11 12 11 12 11 12 3 4 3 4 3 4 14 23 14 23 15 24 15 24 1 16 1 16 17 25 17 25 18 26 18 26 18 27 18 27 19 28 19 28 19 29 19 29 2 15 2 15 2 14 2 14 17 30 17 30 16 30 16 30 172.3596 -10.2495 5.319 -177.2901 -78.2287 47.2668 162.6686 156.4487 -78.0558 37.3461 39.5864 165.0819 -79.5162 143.9511 -36.2905 -92.0101 87.7483 25.9935 -154.2481 -79.4139 100.1764 154.4369 -25.9729 37.0025 -143.4072 -114.2337 68.484 119.8782 -57.4041 6.2823 -171.0 -179.8586 0.4579 0.3765 -179.307 179.7655 -0.4753 -0.4777 179.2815 0.542 -179.9171 -179.0673 0.4737 179.9748 0.3457 -0.4236 179.9473 -0.0283 -179.9329 179.6576 -0.2471 0.2269 -179.993 -179.5337 0.2464 179.3408 -0.5744 -0.2111 179.8737 0.1203 -179.8292 179.7535 -0.196 179.7876 -0.2304 -0.3077 179.6743 -179.8861 0.1319 0.3336 -179.6484 -0.1117 179.9457 179.8032 -0.1394 0.1561 -179.9015 -179.8946 0.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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= 11026 NPrTT= 55051 LenC2= 9719 LenP2D= 31178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.34D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00335 0.00647 0.00978 0.01381 0.01468 0.01501 0.01772 0.02017 0.02043 0.02083 0.02085 0.02101 0.02113 0.02118 0.02122 0.02124 0.02128 0.02130 0.02133 0.02134 0.02159 0.02277 0.02448 0.03703 0.04311 0.04709 0.04814 0.05741 0.06671 0.09376 0.12361 0.15042 0.15281 0.15924 0.15987 0.16000 0.16001 0.16008 0.16017 0.16082 0.16138 0.17299 0.19360 0.20250 0.21935 0.22002 0.22161 0.22655 0.23191 0.24290 0.24879 0.24984 0.25164 0.26222 0.26988 0.28067 0.28790 0.29935 0.30671 0.31326 0.31985 0.32436 0.33061 0.33570 0.34551 0.34666 0.34732 0.34750 0.34775 0.34857 0.34904 0.35110 0.37125 0.41729 0.41850 0.42411 0.42755 0.44345 0.45483 0.45565 0.45659 0.45721 0.46082 0.46172 0.46307 0.46868 0.46886 0.50487 0.89081 RFO step: Lambda=-2.00086718D-07. 1 2 0.00142315 0.00000071 0.00000058 0.00000044 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 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.49264 3.45159 2.39534 2.61740 1.92822 1.92708 2.95954 2.90261 2.89966 2.09446 2.90153 2.08331 2.08921 2.68633 2.67746 2.67457 2.68438 2.66389 2.07243 2.67515 2.06858 2.65798 2.66626 2.06986 2.66300 2.06693 2.65483 2.06696 2.67070 2.06679 2.67111 2.06927 2.06906 2.12516 2.07214 2.08579 2.00368 1.88333 1.86869 1.97359 1.86605 1.86041 1.99692 1.92509 1.88610 1.88764 1.89045 1.87366 2.06652 2.15154 2.06466 2.12816 2.12503 2.02802 2.12173 2.08755 2.07389 2.11072 2.10970 2.06220 2.08992 2.03597 2.15728 2.12405 2.06385 2.09522 2.13252 2.15191 1.99872 2.06853 2.11042 2.10424 2.07826 2.10066 2.10420 2.07043 2.10052 2.11223 2.09726 2.09039 2.09553 2.07770 2.08310 2.12237 2.08925 2.08730 2.10664 3.10420 -0.02816 -0.02282 3.12800 -1.25869 0.87395 2.91729 2.80629 -1.34426 0.69908 0.80958 2.94221 -1.29764 3.13445 0.02650 -0.97741 2.19783 1.06470 -2.04324 -1.45394 1.61772 2.59369 -0.61784 0.54826 -2.66327 1.93835 -1.21259 -0.21457 2.91767 -2.24003 0.89221 -3.12228 0.02633 -0.01264 3.13598 3.12288 0.01799 0.01490 -3.08999 -0.04453 3.09004 -3.11985 0.01472 -3.08344 0.07037 -0.00799 -3.13736 0.00111 3.14097 3.13574 -0.00759 -0.00569 -3.13581 3.10018 -0.02994 3.12373 -0.01637 -0.01104 3.13204 -0.00196 -3.14156 3.12719 -0.01241 -3.13896 0.00862 0.00436 -3.13125 3.14121 -0.00638 -0.01188 3.12371 0.00018 -3.14153 3.14027 -0.00144 0.00604 -3.13543 -3.13755 0.00416 0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00007 0.00000 -0.00007 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00004 -0.00004 -0.00010 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00011 0.00012 -0.00001 0.00009 -0.00010 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00008 -0.00013 0.00006 -0.00007 0.00006 -0.00003 0.00004 -0.00012 0.00003 0.00003 -0.00003 0.00002 0.00000 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00006 0.00000 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0.00006 0.00000 0.00000 -0.00006 -0.00007 0.00003 -0.00005 -0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00005 0.00000 0.00004 0.00001 0.00000 -0.00007 0.00011 -0.00004 0.00020 0.00018 -0.00027 -0.00024 -0.00015 0.00028 -0.00019 0.00027 -0.00022 0.00017 -0.00012 0.00008 -0.00029 0.00032 -0.00003 0.00025 -0.00021 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00005 -0.00007 0.00002 -0.00003 0.00002 -0.00001 -0.00008 0.00009 0.00005 0.00006 -0.00011 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00006 -0.00038 -0.00011 -0.00027 0.00000 0.00008 0.00039 0.00051 0.00011 0.00041 0.00054 -0.00017 0.00014 0.00026 0.00077 0.00054 0.00098 0.00075 0.00109 0.00086 -0.00115 -0.00029 -0.00137 -0.00052 -0.00123 -0.00038 0.00061 0.00034 0.00026 -0.00002 0.00013 -0.00015 -0.00010 0.00024 0.00013 0.00047 0.00006 0.00044 -0.00016 0.00022 -0.00002 0.00050 -0.00082 -0.00030 -0.00034 -0.00043 0.00047 0.00038 0.00002 0.00017 -0.00032 -0.00017 0.00005 0.00022 -0.00032 -0.00014 0.00047 0.00035 -0.00004 -0.00016 -0.00032 -0.00020 -0.00023 -0.00011 -0.00004 -0.00014 -0.00019 -0.00029 0.00000 0.00010 -0.00017 -0.00007 0.00021 -0.00003 0.00033 0.00009 -0.00004 0.00021 -0.00016 0.00009 -0.00006 -0.00013 -0.00008 0.00006 0.00002 -0.00001 0.00024 -0.00003 -0.00016 -0.00006 0.00012 -0.00003 -0.00009 -0.00002 0.00005 -0.00001 0.00003 -0.00002 0.00000 -0.00005 -0.00006 0.00003 -0.00005 0.00000 -0.00003 0.00001 0.00004 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00000 -0.00007 0.00011 -0.00004 0.00024 0.00021 -0.00019 -0.00037 -0.00009 0.00020 -0.00013 0.00024 -0.00018 0.00005 -0.00009 0.00011 -0.00031 0.00035 -0.00002 0.00028 -0.00028 0.00004 0.00002 -0.00004 0.00002 0.00000 0.00007 -0.00008 0.00006 -0.00002 -0.00004 -0.00002 -0.00008 0.00010 0.00004 0.00005 -0.00009 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00006 -0.00005 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00005 -0.00026 0.00002 -0.00031 -0.00003 0.00031 0.00047 0.00064 0.00046 0.00062 0.00078 0.00021 0.00038 0.00054 0.00121 0.00077 0.00138 0.00093 0.00136 0.00092 -0.00001 0.00082 -0.00021 0.00062 -0.00002 0.00081 0.00076 0.00048 0.00050 0.00021 0.00039 0.00010 -0.00024 0.00012 0.00019 0.00055 0.00017 0.00051 -0.00027 0.00007 0.00023 0.00046 -0.00054 -0.00032 -0.00040 -0.00034 0.00039 0.00046 0.00003 0.00016 -0.00033 -0.00020 0.00013 0.00021 -0.00019 -0.00011 0.00027 0.00017 0.00005 -0.00005 -0.00021 -0.00009 -0.00028 -0.00015 -0.00003 -0.00017 -0.00016 -0.00030 -0.00005 0.00009 -0.00013 0.00001 0.00015 -0.00007 0.00025 0.00003 -0.00007 0.00015 -0.00020 0.00003 3.49258 3.45145 2.39526 2.61747 1.92824 1.92707 2.95979 2.90258 2.89950 2.09440 2.90165 2.08328 2.08912 2.68631 2.67751 2.67457 2.68442 2.66387 2.07243 2.67510 2.06851 2.65801 2.66621 2.06987 2.66296 2.06694 2.65487 2.06696 2.67065 2.06679 2.67115 2.06928 2.06906 2.12509 2.07224 2.08576 2.00392 1.88354 1.86851 1.97321 1.86596 1.86061 1.99679 1.92533 1.88592 1.88770 1.89036 1.87377 2.06621 2.15189 2.06463 2.12844 2.12476 2.02807 2.12175 2.08751 2.07391 2.11072 2.10977 2.06212 2.08998 2.03595 2.15723 2.12404 2.06376 2.09532 2.13256 2.15196 1.99862 2.06854 2.11041 2.10423 2.07828 2.10066 2.10418 2.07043 2.10051 2.11224 2.09724 2.09046 2.09549 2.07770 2.08313 2.12234 2.08928 2.08732 2.10659 3.10395 -0.02813 -0.02313 3.12798 -1.25838 0.87442 2.91792 2.80675 -1.34364 0.69986 0.80979 2.94259 -1.29709 3.13566 0.02727 -0.97603 2.19876 1.06606 -2.04233 -1.45394 1.61854 2.59348 -0.61722 0.54824 -2.66246 1.93912 -1.21211 -0.21407 2.91789 -2.23964 0.89232 -3.12253 0.02645 -0.01245 3.13653 3.12305 0.01850 0.01463 -3.08992 -0.04430 3.09049 -3.12039 0.01440 -3.08384 0.07003 -0.00760 -3.13691 0.00114 3.14113 3.13540 -0.00779 -0.00556 -3.13560 3.09999 -0.03005 3.12400 -0.01620 -0.01099 3.13199 -0.00217 3.14154 3.12692 -0.01256 -3.13898 0.00845 0.00420 -3.13155 3.14116 -0.00629 -0.01201 3.12372 0.00033 3.14158 3.14052 -0.00141 0.00597 -3.13528 -3.13774 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000025 0.005854 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.804603e-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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 19 11 18 13 13 31 32 6 7 8 20 13 21 22 9 10 11 12 14 23 15 24 16 17 25 18 26 18 27 19 28 19 29 30 1.8482 1.8265 1.2676 1.3851 1.0204 1.0198 1.5661 1.536 1.5344 1.1083 1.5354 1.1024 1.1056 1.4215 1.4169 1.4153 1.4205 1.4097 1.0967 1.4156 1.0946 1.4065 1.4109 1.0953 1.4092 1.0938 1.4049 1.0938 1.4133 1.0937 1.4135 1.095 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 13 31 6 6 6 7 7 8 5 5 5 13 13 21 5 5 9 5 5 11 7 7 14 7 7 15 1 1 8 8 8 17 3 3 4 9 9 18 10 10 18 11 11 19 12 12 19 2 2 14 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 32 32 7 8 20 8 20 20 13 21 22 21 22 22 9 10 10 11 12 12 14 23 23 15 24 24 8 16 16 17 25 25 4 6 6 18 26 26 18 27 27 19 28 28 19 29 29 14 15 15 17 30 30 121.7629 118.7247 119.5071 114.8023 107.907 107.0681 113.0782 106.9166 106.5938 114.415 110.2997 108.0654 108.154 108.3147 107.3528 118.4027 123.2741 118.2961 121.9348 121.7554 116.1972 121.566 119.6079 118.8249 120.9354 120.877 118.1554 119.7434 116.6526 123.6029 121.6992 118.2496 120.0474 122.1842 123.2954 114.5182 118.5178 120.918 120.5642 119.0756 120.3592 120.562 118.6267 120.3511 121.0221 120.164 119.7708 120.0652 119.0433 119.353 121.6028 119.7051 119.5934 120.7014 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 31 31 32 32 7 7 7 8 8 8 20 20 20 6 6 8 8 20 20 6 6 7 7 20 20 5 5 21 21 22 22 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 3 6 3 6 13 21 22 13 21 22 13 21 22 9 10 9 10 9 10 11 12 11 12 11 12 3 4 3 4 3 4 14 23 14 23 15 24 15 24 1 16 1 16 17 25 17 25 18 26 18 26 18 27 18 27 19 28 19 28 19 29 19 29 2 15 2 15 2 14 2 14 17 30 17 30 16 30 16 177.8577 -1.6133 -1.3077 179.2213 -72.1174 50.0736 167.1484 160.7888 -77.0203 40.0545 46.3853 168.5762 -74.349 179.5907 1.5184 -56.0014 125.9264 61.0029 -117.0693 -83.3044 92.6884 148.6074 -35.3998 31.4131 -152.5941 111.0595 -69.4761 -12.294 167.1704 -128.3444 51.12 -178.8936 1.5087 -0.724 179.6783 178.9277 1.0306 0.8536 -177.0436 -2.5516 177.0462 -178.7545 0.8433 -176.6682 4.032 -0.458 -179.7577 0.0637 179.9645 179.6645 -0.4347 -0.3259 -179.6686 177.6271 -1.7157 178.9768 -0.9381 -0.6324 179.4526 -0.1123 180.0017 179.1751 -0.7109 -179.8491 0.4938 0.2498 -179.4073 179.9782 -0.3657 -0.6804 178.9757 0.0101 180.0034 179.9245 -0.0822 0.3462 -179.647 -179.7682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.07259999999985 AuxInfo=1/0/N:17,19,12,16,9,10,14,15,6,7,18,8,5,11,13,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;s1s8;s8;s3s4s6;s9;s10;s11;s12;s2s14s15;s16s17;s5;s6;s6;s9;s10;s12;s14;s15;s16;s17;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.883713 0.000000 4.068923 8.218374 0.000000 5.220565 6.185145 2.259405 0.000000 3.044014 6.026212 3.467260 3.141831 0.000000 3.400180 6.802790 2.411968 2.486355 1.541313 0.000000 4.476438 4.509137 4.374570 3.184673 1.517552 2.553591 0.000000 2.717917 6.741794 4.573547 4.598939 1.517916 2.496579 2.512856 0.000000 4.999728 3.988886 5.203721 3.920825 2.514692 3.766292 1.405369 3.348946 0.000000 5.580432 3.988370 4.902275 3.371204 2.555759 2.988880 1.403967 3.353871 2.424893 0.000000 1.725359 8.054687 4.834141 5.429804 2.537045 3.231752 3.785613 1.405746 4.437180 4.731864 0.000000 4.001116 6.423264 5.747378 5.457910 2.557596 3.441639 2.895467 1.402900 3.701043 3.303916 2.400562 0.000000 4.056470 7.068962 1.218633 1.395205 2.551885 1.517292 3.251788 3.825318 4.187173 3.688733 4.410065 4.868798 0.000000 6.392465 2.695850 6.303983 4.664080 3.809004 4.916162 2.433974 4.580778 1.396383 2.804816 5.742883 4.640248 5.234960 0.000000 6.859730 2.695073 6.055281 4.208411 3.836972 4.345538 2.433813 4.585560 2.805596 1.396744 5.976044 4.329711 4.842326 2.440847 0.000000 2.676002 8.939204 6.126928 6.784364 3.837102 4.487671 4.930067 2.454533 5.519955 5.755414 1.396834 2.799319 5.745531 6.732318 6.929281 0.000000 4.495621 7.487358 6.870430 6.802251 3.841518 4.634344 4.271667 2.437394 4.936675 4.636663 2.770771 1.398026 6.101574 5.807807 5.555187 2.417715 0.000000 7.183578 1.723924 6.652567 4.767414 4.302360 5.126732 2.785220 5.067260 2.404387 2.403793 6.382704 4.885736 5.488581 1.397100 1.396500 7.336732 6.064238 0.000000 3.978895 8.682699 7.036975 7.378414 4.345329 5.066235 5.121910 2.827660 5.725339 5.711836 2.408834 2.426472 6.475729 6.755912 6.746058 1.397166 1.397946 7.194822 0.000000 2.619645 6.427160 3.288757 3.234464 1.129429 2.164385 2.140555 2.153480 2.579565 3.408688 2.680190 3.382853 2.626726 3.958027 4.545998 4.044756 4.536666 4.740124 4.803984 0.000000 4.332015 6.571528 3.132070 2.777029 2.202625 1.107804 2.743879 2.916489 4.114882 2.628851 3.850477 3.442445 2.172228 5.065598 3.946487 4.941883 4.620736 4.975649 5.260733 3.095353 0.000000 2.839789 7.850043 2.515316 3.384640 2.183968 1.117506 3.487950 2.569424 4.649770 3.979249 2.839136 3.602036 2.130682 5.882922 5.365434 3.978052 4.549556 6.157760 4.708438 2.629454 1.762779 0.000000 4.549706 4.848267 5.261497 4.333732 2.707582 4.080878 2.168544 3.414097 1.091403 3.416403 4.208961 3.996548 4.421396 2.152603 3.896974 5.281100 5.105846 3.393275 5.661632 2.341615 4.664123 4.809644 0.000000 5.624348 4.848845 4.716366 3.411141 2.773996 2.699173 2.166454 3.421218 3.416327 1.091929 4.745139 3.317476 3.541917 3.896718 2.153974 5.710004 4.575930 3.393587 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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 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 0.74382 1.22404 0.97461 1.00927 1.08871 0.92791 1.80307 1.79267 1.79321 0.22681 0.22767 0.22783 0.93286 0.80020 0.80483 0.92904 0.72745 0.75327 0.74381 1.22405 0.97431 1.01000 1.08723 0.92427 1.78732 1.79878 1.80292 0.22812 0.22765 0.22694 0.73232 0.87290 0.92985 0.61577 0.87699 0.93814 1.13243 0.85926 0.97215 0.82602 1.27251 1.09659 1.04462 0.40613 0.26602 0.33580 1.15915 0.83127 0.82924 0.71830 0.96240 1.03892 1.14404 0.17093 0.28397 0.47628 1.17425 0.81392 0.71402 0.71000 0.86550 0.86381 0.92332 0.04404 0.05283 0.23708 1.17424 0.81408 0.72438 0.67104 0.93139 0.85708 0.90133 0.24757 0.06342 0.15849 1.17436 0.81386 0.75192 0.40387 0.87780 0.81308 0.91036 -0.07795 0.10038 -0.28566 1.17436 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0.22981 0.51664 0.23018 0.51788 0.22215 0.51768 0.22097 0.51332 0.22907 0.51365 0.22601 0.51398 0.23024 0.51826 0.24789 0.51782 0.24390 0.49819 0.17053 0.49528 0.17798 1.0483 -3.3183 -1.6383 3.8463 -120.8611 -141.6227 -119.0620 15.6726 4.5060 -4.7756 6.3208 -14.4407 8.1199 15.6726 4.5060 -4.7756 -57.9480 -132.1795 14.5787 28.7981 -17.4608 14.8098 19.3458 -24.2239 -14.6722 -3.5416 -5494.8789 -2938.1885 -833.0983 483.2841 364.6366 484.1954 -319.4911 336.4962 -272.6744 -1285.5945 -1066.3290 -562.8131 -88.0971 205.8625 96.0478 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 0 281.07259999999985 AuxInfo=1/0/N:17,19,12,16,9,10,14,15,6,7,18,8,5,11,13,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;s1s8;s8;s3s4s6;s9;s10;s11;s12;s2s14s15;s16s17;s5;s6;s6;s9;s10;s12;s14;s15;s16;s17;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.023141 0.000000 5.594432 7.045805 0.000000 3.881352 8.032306 2.322801 0.000000 3.159081 6.187874 3.539547 3.156846 0.000000 3.607924 7.033692 2.470024 2.457845 1.566122 0.000000 4.555161 4.653241 3.783137 4.034737 1.535995 2.613470 0.000000 2.831007 6.922415 4.865880 4.348517 1.534434 2.506991 2.561544 0.000000 4.986157 4.105404 5.114407 5.118317 2.541120 3.920711 1.421544 3.082027 0.000000 5.731405 4.115048 3.274419 4.315553 2.598991 2.979960 1.416851 3.722146 2.436750 0.000000 1.848226 8.198101 5.696388 4.659331 2.579749 3.299882 3.829001 1.415324 4.191992 5.047357 0.000000 4.128852 6.695942 5.633960 5.563825 2.581988 3.389106 2.998567 1.420515 3.324060 3.934704 2.407512 0.000000 4.330687 7.239577 1.267558 1.385071 2.607328 1.535423 3.285772 3.883903 4.586764 3.283259 4.550722 4.856803 0.000000 6.381264 2.796614 5.870855 6.194547 3.855612 5.084346 2.471024 4.419458 1.409667 2.831528 5.565554 4.406107 5.587824 0.000000 6.986302 2.797399 4.348999 5.546831 3.894298 4.394862 2.464477 4.891108 2.818744 1.415628 6.241673 4.885511 4.571306 2.456500 0.000000 2.779671 9.118161 6.981893 5.993486 3.891984 4.532240 5.003473 2.486959 5.202485 6.205150 1.406544 2.822795 5.863545 6.491143 7.326873 0.000000 4.634925 7.773568 6.924678 6.725960 3.884366 4.588801 4.384623 2.472825 4.517456 5.320111 2.787594 1.410923 6.101266 5.511660 6.190758 2.444405 0.000000 7.241418 1.826502 5.531743 6.356412 4.361553 5.250745 2.826744 5.150773 2.422774 2.431177 6.436398 5.061486 5.559085 1.409197 1.404875 7.428624 6.254199 0.000000 4.104754 8.922837 7.518851 6.912974 4.400859 5.063423 5.223520 2.867626 5.333035 6.313906 2.424964 2.448033 6.533741 6.462484 7.299523 1.413274 1.413491 7.344043 0.000000 2.625710 6.568849 3.791888 2.762697 1.108339 2.167970 2.139726 2.134074 2.797686 3.258605 2.674172 3.408473 2.723006 4.125547 4.454546 4.064966 4.582471 4.779247 4.846695 0.000000 4.537548 6.841545 2.584638 3.358626 2.205926 1.102442 2.808189 2.895012 4.172359 2.795892 3.887472 3.323488 2.151210 5.174761 4.136187 4.948429 4.500954 5.135126 5.199547 3.083818 0.000000 3.057506 8.064543 3.202083 2.658771 2.179187 1.105562 3.525017 2.560326 4.703981 4.054768 2.897707 3.530780 2.155604 5.968391 5.468987 4.009146 4.483412 6.262825 4.685698 2.572627 1.778955 0.000000 4.463893 4.960056 5.775788 5.367952 2.723343 4.267670 2.182653 2.869272 1.096684 3.433330 3.689564 3.223769 5.047647 2.163469 3.915391 4.590267 4.215032 3.413806 4.808477 2.739028 4.679460 4.846829 0.000000 5.865767 4.956962 2.404037 3.907991 2.842378 2.603664 2.190340 4.034246 3.440022 1.094643 5.295427 4.319207 2.682076 3.925237 2.159782 6.475827 5.686851 3.412407 6.636411 3.543141 2.230341 3.683584 4.354559 0.000000 4.995202 5.847454 5.429216 5.774464 2.768585 3.506203 2.653182 2.165752 3.013082 3.291577 3.401058 1.095324 4.870781 3.850360 4.070514 3.918081 2.176711 4.288066 3.440414 3.740464 3.187940 3.924111 3.237794 3.732251 0.000000 6.936072 2.926351 6.922644 7.091878 4.724480 6.060270 3.463556 5.106077 2.183560 3.925274 6.120532 5.029073 6.589299 1.093771 3.445413 6.922603 5.963442 2.179385 6.847829 4.879333 6.198930 6.882282 2.500518 5.018810 4.551454 0.000000 7.898843 2.929462 4.513789 6.065565 4.779255 5.015061 3.454629 5.817748 3.912474 2.183014 7.182209 5.761741 5.011647 3.446052 1.093787 8.268386 7.047108 2.175478 8.204003 5.364532 4.617119 6.103037 5.009109 2.485228 4.881699 4.346321 0.000000 2.876830 10.106596 7.707596 6.472726 4.754104 5.310741 5.951246 3.467931 6.119608 7.181666 2.174665 3.916328 6.530835 7.423938 8.329810 1.093696 3.443186 8.414442 2.187857 4.749533 5.820372 4.651601 5.421862 7.422784 5.011590 7.802327 9.280735 0.000000 5.729879 7.867996 7.627417 7.658684 4.754199 5.406943 5.020266 3.457944 5.071562 5.794075 3.882571 2.173480 6.919252 5.859209 6.497690 3.438027 1.095012 6.508828 2.178955 5.536004 5.143220 5.375579 4.860044 6.178483 2.503107 6.246175 7.282008 4.352899 0.000000 4.952983 9.801732 8.569721 7.946624 5.495670 6.113933 6.288191 3.962510 6.324999 7.359033 3.418656 3.444048 7.588123 7.388318 8.297898 2.173589 2.185657 8.291477 1.094901 5.919890 6.206868 5.673267 5.755547 7.681877 4.350322 7.692096 9.189914 2.517683 2.521104 0.000000 2.967108 8.421645 3.241894 1.020372 3.039749 2.613740 4.172015 3.980816 5.109916 4.755977 4.010707 5.313778 2.108911 6.313776 6.031524 5.305638 6.357089 6.688742 6.358319 2.438679 3.661177 2.511645 5.149113 4.505798 5.707700 7.129559 6.679627 5.672854 7.359599 7.357797 0.000000 4.722852 8.411844 2.556667 1.019768 4.086009 3.400216 4.782769 5.341992 5.816498 4.902999 5.642218 6.550127 2.077499 6.775679 6.006030 6.975730 7.735354 6.839468 7.924078 3.624390 4.202141 3.635571 6.112495 4.446764 6.707200 7.657466 6.416428 7.409278 8.660047 8.955438 1.762409 0.000000 0.4131987 0.1877107 0.1461402 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= 223 223 223 223 223 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 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 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= 11026 NPrTT= 55051 LenC2= 9637 LenP2D= 30865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1628.00393048981 -1628.01828936195 -0.014358872141 -1628.27588835167 -0.257598989728 -1628.13530537215 0.140582979526 -1628.37453318945 -0.239227817298 -1628.38345615903 -0.008922969582 -1628.38533624324 -0.001880084210 -1628.38544460586 -0.000108362623 -1628.38545554002 -0.000010934156 -1628.38545320412 0.000002335895 -1628.38545314490 0.000000059218 -1628.38545341162 -0.000000266720 -1628.38545369009 -0.000000278466 -1628.38545371791 -0.000000027817 -1628.38545371958 -0.000000001677 -1628.38545371986 -0.000000000273 -1628.38545371982 0.000000000032 -1628.38545371989 -0.000000000061 -1628.38545372 18 1.623285555974e+03 -7.023237182975e+03 2.177319117877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.12448170e-01 -1.30551470e+00 -6.44547962e-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 17 8 7 6 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 1 1 -0.006258833 0.033662420 0.033926864 0.041140749 -0.020198493 -0.008092518 -0.037316139 0.051021428 0.030382989 -0.003141928 -0.006020450 -0.000561323 0.004878364 -0.000565230 0.012019774 -0.016593889 0.005313580 -0.008844786 -0.007375269 0.006105216 0.005940807 0.004315135 0.000491506 0.002869296 -0.001932224 -0.001133064 0.004141572 -0.003501401 0.003090855 -0.004847928 0.000423279 -0.021506903 -0.019513551 0.004496813 -0.002976337 -0.005752570 0.038100037 -0.029770075 -0.025456431 0.001248132 -0.003837791 0.007269665 0.001654007 0.001020900 -0.007685951 -0.007565352 -0.001166565 0.001984754 0.001299522 -0.007453918 -0.008460742 -0.019783379 0.009804807 0.003657769 -0.007835013 -0.006350542 -0.002266321 -0.001927963 -0.001820741 -0.012452962 0.001354581 -0.000777019 0.002112566 0.009939367 0.000121337 0.003231189 -0.001677984 0.000717797 0.002527382 0.000553457 0.000538014 -0.002199874 0.002247092 -0.000003858 0.000509713 0.001903525 -0.001259910 0.001226682 0.001773095 -0.000281680 -0.002144114 -0.001735504 0.000928510 0.001674363 0.000304513 -0.002792280 -0.002642226 -0.003238948 -0.002239253 -0.000411741 0.003870257 -0.012623300 -0.007191908 0.000381900 0.009961041 0.005049562 0.051021428 0.012808958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1628.40695996095 -1628.40715139986 -0.000191438909 -1628.40715095186 0.000000447997 -1628.40715189512 -0.000000943259 -1628.40718327676 -0.000031381641 -1628.40718262663 0.000000650134 -1628.40718365381 -0.000001027181 -1628.40718383021 -0.000000176404 -1628.40718386805 -0.000000037834 -1628.40718386887 -0.000000000823 -1628.40718386905 -0.000000000185 -1628.40718386902 0.000000000035 -1628.40718386907 -0.000000000051 -1628.40718387 13 1.622204940784e+03 -6.961415033526e+03 2.147183566051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724031 -100.700493 -18.737689 -14.026473 -10.010758 -9.983065 -9.967358 -9.945819 -9.940849 -9.934913 -9.930792 -9.928350 -9.927218 -9.926852 -9.922161 -9.919783 -9.919473 -9.918570 -9.913473 -9.202962 -9.179513 -7.028247 -7.015238 -7.015002 -7.005216 -6.991595 -6.991232 -0.948961 -0.833505 -0.827988 -0.809903 -0.777978 -0.770091 -0.740790 -0.695456 -0.689064 -0.681484 -0.669574 -0.612128 -0.569903 -0.564399 -0.551333 -0.542624 -0.524964 -0.498481 -0.482000 -0.466490 -0.443122 -0.433763 -0.428902 -0.421623 -0.413976 -0.399337 -0.396048 -0.393010 -0.382679 -0.377020 -0.362775 -0.354094 -0.350144 -0.340318 -0.338964 -0.331697 -0.329394 -0.312389 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0.875396 0.889829 0.895290 0.918131 0.935603 0.949174 0.958972 0.965400 0.989591 1.005236 1.012629 1.023351 1.053113 1.065688 1.088479 1.112941 1.125424 1.147235 1.154498 1.184900 1.195629 1.232317 1.242878 1.286025 1.311853 1.351496 1.404111 1.442746 1.471834 1.519377 1.703745 5.870728 5.877551 5.899090 5.908828 5.913297 5.947909 8.803874 8.839684 22.258743 22.360597 22.447706 22.517568 22.539916 22.556700 22.565496 22.621242 22.640653 22.645945 22.664625 22.698563 22.717739 22.762419 22.776508 31.440036 41.556307 217.704906 217.746599 137.016882 137.016901 29.117595 22.045988 15.958497 15.955257 15.956513 15.954481 15.956798 15.954562 15.955980 15.954855 15.954392 15.955449 15.954596 15.955243 15.954495 15.954332 15.954002 21.398292 21.398081 20.479894 20.497081 20.497319 20.479139 20.497468 20.497529 2.490946 2.056738 1.915948 1.852796 2.328844 1.979286 1.866757 1.619650 1.669031 1.957586 1.864226 1.657873 1.532427 1.472848 1.644397 1.672750 1.456970 1.321319 1.154331 1.287888 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22.36060 22.44771 22.51757 22.53992 22.55670 22.56550 22.62124 22.64065 22.64594 22.66463 22.69856 22.71774 22.76242 22.77651 31.44004 41.55631 217.70491 217.74660 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97470 1.00999 1.08562 0.93383 1.80283 1.79225 1.79244 0.22737 0.22835 0.22841 0.92312 0.78656 0.78855 0.96859 0.78861 0.78915 0.74383 1.22402 0.97455 1.01045 1.08722 0.92786 1.78776 1.79769 1.80212 0.22862 0.22789 0.22765 0.73100 0.85692 0.91215 0.68477 0.87438 0.96272 1.13252 0.85919 0.97278 0.85654 1.04954 1.17554 1.15241 0.30239 0.39928 0.36333 1.15914 0.83129 0.82686 0.72411 1.07295 1.06417 1.00193 0.34348 0.34832 0.22967 1.17428 0.81391 0.71738 0.67940 0.85746 0.85584 0.92289 0.02827 0.06186 0.20987 1.17426 0.81409 0.72380 0.68502 0.91071 0.84725 0.92185 0.21067 0.09938 0.22097 1.17439 0.81388 0.75030 0.44625 0.87011 0.86677 0.84579 -0.06057 -0.07865 -0.03967 1.17440 0.81386 0.75394 0.38066 0.87715 0.85570 0.84849 -0.14807 -0.01453 -0.14703 1.17438 0.81401 0.75141 0.55147 0.89004 0.87192 0.85418 0.11875 0.10074 0.23318 1.17438 0.81397 0.75138 0.58873 0.86995 0.90319 0.84209 0.06827 0.20086 0.19371 1.17451 0.81378 0.74027 0.76336 0.94513 0.78916 0.79145 0.11334 0.12600 0.10150 1.17438 0.81398 0.75356 0.55738 0.92104 0.83995 0.85217 0.13491 0.11598 0.19905 1.17461 0.81406 0.79339 0.24917 0.80872 0.83341 0.81386 0.10396 0.13203 0.04762 1.17437 0.81408 0.75153 0.53249 0.87654 0.89634 0.84645 0.02747 0.19832 0.11324 1.17438 0.81405 0.75215 0.53465 0.89839 0.85997 0.85892 0.14731 0.02181 0.17529 1.17438 0.81406 0.75389 0.52719 0.89952 0.84600 0.87171 0.11049 0.09329 0.15014 1.17440 0.81413 0.75516 0.53023 0.88819 0.85749 0.86248 0.00505 0.18941 0.16182 1.17452 0.81397 0.75019 0.65962 0.77447 0.86695 0.88817 0.02039 0.06010 0.10579 1.17442 0.81415 0.75567 0.54306 0.91324 0.84656 0.84310 0.12359 0.14790 0.07243 0.50906 0.23865 0.50978 0.23263 0.51040 0.22699 0.51497 0.23855 0.51011 0.19799 0.51286 0.22145 0.51197 0.23291 0.51131 0.23099 0.51128 0.23043 0.51466 0.24921 0.51433 0.24683 0.48928 0.18773 0.48811 0.17651 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 Cl O N C 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 H H -0.088212 -0.061600 -0.263529 -0.601928 -0.321162 -0.607989 0.411389 0.605429 -0.360072 -0.406522 -0.358494 -0.362410 0.229184 -0.230842 -0.236912 -0.240679 -0.238366 -0.114164 -0.234126 0.252290 0.257591 0.262609 0.246480 0.291900 0.265690 0.255122 0.257693 0.258298 0.236129 0.238841 0.322991 0.335372 0.00000 -1.80913253e+00 -4.11410243e-01 7.76427073e-01 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0.000007850 -0.000029351 -0.000010477 0.000082977 0.000015254 -0.000049257 0.000000898 0.000007332 -0.000010202 -0.000022338 0.000022392 -0.000015605 -0.000011730 -0.000007322 -0.000004529 0.000024471 0.000011532 -0.000004987 0.000015694 -0.000027987 0.000015939 -0.000007642 0.000026371 0.000023771 0.000012891 0.000010212 -0.000027641 -0.000019136 0.000012612 0.000009459 0.000024509 0.000004560 0.000002360 -0.000016030 -0.000007997 -0.000011381 0.000029811 -0.000018813 0.000016152 0.000016906 0.000007523 0.000012339 -0.000003024 -0.000008976 -0.000002038 -0.000000416 -0.000006573 -0.000000713 -0.000000525 0.000004638 0.000004056 -0.000011146 -0.000000195 0.000004803 -0.000000803 0.000002088 0.000001257 0.000003482 -0.000013474 0.000002109 0.000003823 -0.000009021 0.000003820 281.07259999999985 AuxInfo=1/0/N:17,19,12,16,9,10,14,15,6,7,18,8,5,11,13,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;s1s8;s8;s3s4s6;s9;s10;s11;s12;s2s14s15;s16s17;s5;s6;s6;s9;s10;s12;s14;s15;s16;s17;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000261635 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:17,19,12,16,9,10,14,15,6,7,18,8,5,11,13,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;s1s8;s8;s3s4s6;s9;s10;s11;s12;s2s14s15;s16s17;s5;s6;s6;s9;s10;s12;s14;s15;s16;s17;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22972.inp" -scrdir="/scratch/" chk=000261635-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 000261635 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 35 16 14 12 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 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000190 0.000060 0.043634 0.017975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.437451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.6193364847 232 532 232 76 76 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 0 281.07259999999985 AuxInfo=1/0/N:17,19,12,16,9,10,14,15,6,7,18,8,5,11,13,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;s1s8;s8;s3s4s6;s9;s10;s11;s12;s2s14s15;s16s17;s5;s6;s6;s9;s10;s12;s14;s15;s16;s17;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.023141 0.000000 5.594431 7.045806 0.000000 3.881352 8.032307 2.322800 0.000000 3.159080 6.187874 3.539547 3.156846 0.000000 3.607924 7.033692 2.470024 2.457845 1.566121 0.000000 4.555161 4.653241 3.783137 4.034737 1.535996 2.613470 0.000000 2.831007 6.922415 4.865880 4.348518 1.534434 2.506991 2.561544 0.000000 4.986157 4.105404 5.114407 5.118318 2.541120 3.920711 1.421545 3.082026 0.000000 5.731404 4.115049 3.274419 4.315553 2.598990 2.979959 1.416850 3.722146 2.436750 0.000000 1.848225 8.198102 5.696387 4.659331 2.579749 3.299882 3.829002 1.415325 4.191992 5.047357 0.000000 4.128851 6.695942 5.633960 5.563825 2.581988 3.389106 2.998568 1.420514 3.324060 3.934704 2.407512 0.000000 4.330687 7.239577 1.267558 1.385071 2.607327 1.535423 3.285771 3.883903 4.586763 3.283258 4.550722 4.856803 0.000000 6.381264 2.796615 5.870855 6.194547 3.855612 5.084346 2.471024 4.419457 1.409667 2.831529 5.565553 4.406106 5.587824 0.000000 6.986302 2.797399 4.348999 5.546831 3.894299 4.394862 2.464477 4.891108 2.818744 1.415628 6.241674 4.885511 4.571306 2.456500 0.000000 2.779672 9.118161 6.981893 5.993486 3.891984 4.532240 5.003474 2.486959 5.202484 6.205149 1.406544 2.822795 5.863545 6.491143 7.326873 0.000000 4.634925 7.773569 6.924678 6.725960 3.884366 4.588801 4.384623 2.472825 4.517457 5.320111 2.787595 1.410924 6.101266 5.511659 6.190758 2.444405 0.000000 7.241418 1.826502 5.531743 6.356412 4.361553 5.250745 2.826743 5.150773 2.422775 2.431178 6.436398 5.061486 5.559085 1.409198 1.404875 7.428625 6.254199 0.000000 4.104754 8.922838 7.518851 6.912975 4.400859 5.063424 5.223521 2.867626 5.333035 6.313906 2.424964 2.448033 6.533741 6.462483 7.299523 1.413274 1.413491 7.344043 0.000000 2.625710 6.568850 3.791888 2.762697 1.108340 2.167970 2.139726 2.134075 2.797686 3.258605 2.674172 3.408473 2.723005 4.125547 4.454547 4.064966 4.582471 4.779247 4.846695 0.000000 4.537548 6.841545 2.584638 3.358626 2.205926 1.102442 2.808190 2.895013 4.172360 2.795892 3.887473 3.323489 2.151210 5.174761 4.136187 4.948429 4.500955 5.135127 5.199547 3.083819 0.000000 3.057505 8.064543 3.202083 2.658771 2.179187 1.105562 3.525017 2.560327 4.703980 4.054767 2.897707 3.530780 2.155604 5.968391 5.468986 4.009146 4.483412 6.262824 4.685698 2.572627 1.778955 0.000000 4.463893 4.960057 5.775788 5.367952 2.723344 4.267670 2.182653 2.869271 1.096684 3.433331 3.689563 3.223769 5.047647 2.163469 3.915391 4.590267 4.215032 3.413807 4.808476 2.739029 4.679461 4.846829 0.000000 5.865766 4.956962 2.404038 3.907991 2.842378 2.603664 2.190339 4.034246 3.440022 1.094643 5.295427 4.319206 2.682075 3.925238 2.159782 6.475827 5.686851 3.412407 6.636411 3.543141 2.230341 3.683583 4.354560 0.000000 4.995201 5.847454 5.429216 5.774464 2.768584 3.506202 2.653182 2.165750 3.013082 3.291577 3.401058 1.095324 4.870781 3.850360 4.070514 3.918080 2.176711 4.288066 3.440413 3.740464 3.187940 3.924111 3.237793 3.732250 0.000000 6.936072 2.926352 6.922644 7.091879 4.724481 6.060270 3.463557 5.106077 2.183560 3.925275 6.120532 5.029073 6.589298 1.093771 3.445414 6.922602 5.963443 2.179386 6.847829 4.879334 6.198931 6.882282 2.500518 5.018811 4.551454 0.000000 7.898843 2.929462 4.513790 6.065565 4.779254 5.015061 3.454628 5.817747 3.912474 2.183014 7.182209 5.761741 5.011646 3.446052 1.093786 8.268385 7.047107 2.175478 8.204003 5.364532 4.617119 6.103037 5.009109 2.485228 4.881699 4.346321 0.000000 2.876831 10.106596 7.707595 6.472726 4.754104 5.310740 5.951246 3.467931 6.119607 7.181665 2.174664 3.916328 6.530835 7.423937 8.329809 1.093695 3.443185 8.414442 2.187856 4.749533 5.820372 4.651600 5.421861 7.422783 5.011589 7.802327 9.280734 0.000000 5.729878 7.867997 7.627417 7.658684 4.754199 5.406944 5.020266 3.457943 5.071563 5.794075 3.882572 2.173481 6.919252 5.859209 6.497690 3.438026 1.095012 6.508829 2.178955 5.536004 5.143220 5.375579 4.860044 6.178484 2.503107 6.246175 7.282008 4.352898 0.000000 4.952983 9.801733 8.569720 7.946624 5.495670 6.113933 6.288191 3.962510 6.324999 7.359033 3.418656 3.444048 7.588122 7.388318 8.297898 2.173589 2.185657 8.291478 1.094901 5.919890 6.206869 5.673267 5.755547 7.681877 4.350322 7.692096 9.189913 2.517682 2.521103 0.000000 2.967108 8.421645 3.241894 1.020373 3.039748 2.613740 4.172015 3.980816 5.109916 4.755977 4.010707 5.313777 2.108911 6.313776 6.031524 5.305637 6.357089 6.688742 6.358319 2.438679 3.661177 2.511645 5.149113 4.505798 5.707699 7.129560 6.679627 5.672854 7.359599 7.357797 0.000000 4.722852 8.411844 2.556667 1.019768 4.086010 3.400216 4.782770 5.341993 5.816498 4.902999 5.642218 6.550127 2.077499 6.775679 6.006030 6.975730 7.735355 6.839468 7.924078 3.624390 4.202141 3.635571 6.112496 4.446764 6.707200 7.657467 6.416429 7.409278 8.660048 8.955438 1.762410 0.000000 C15H13Cl2NO 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 0 281.07259999999985 AuxInfo=1/0/N:17,19,12,16,9,10,14,15,6,7,18,8,5,11,13,2,1,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,19.1/rA:32ClClO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s7;s1s8;s8;s3s4s6;s9;s10;s11;s12;s2s14s15;s16s17;s5;s6;s6;s9;s10;s12;s14;s15;s16;s17;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4131987 0.1877107 0.1461402 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= 11026 NPrTT= 55051 LenC2= 9637 LenP2D= 30865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1628.04612897404 -1627.33292218407 0.713206789972 -1628.06600521806 -0.733083033987 -1628.36192858125 -0.295923363196 -1628.36642442317 -0.004495841913 -1628.40467470659 -0.038250283423 -1628.40682393028 -0.002149223687 -1628.40700914461 -0.000185214332 -1628.40704284499 -0.000033700379 -1628.40714806523 -0.000105220244 -1628.40714578344 0.000002281796 -1628.40714880785 -0.000003024418 -1628.40714875639 0.000000051460 -1628.40714888167 -0.000000125275 -1628.40714888506 -0.000000003391 -1628.40714888550 -0.000000000443 -1628.40714888557 -0.000000000069 -1628.40714888553 0.000000000044 -1628.40714889 18 1.622205056465e+03 -6.961415066969e+03 2.147183525133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604075. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 4.24D+02 7.95D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 8.61D+01 1.34D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 5.46D-01 1.43D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 6.49D-04 3.66D-03. 79 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 1.25D-07 2.43D-05. 13 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 1.23D-11 2.76D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 2.79D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.310 5.928 184.026 -18.555 6.281 130.723 426.735 8.609 327.362 -70.798 4.046 263.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2606.600S Thu Mar 8 12:28:13 2018 -100.72403 -100.70050 -18.73769 -14.02647 -10.01075 -9.98307 -9.96736 -9.94582 -9.94085 -9.93491 -9.93079 -9.92834 -9.92722 -9.92686 -9.92216 -9.91977 -9.91947 -9.91857 -9.91347 -9.20296 -9.17952 -7.02825 -7.01523 -7.01500 -7.00522 -6.99160 -6.99124 -0.94896 -0.83351 -0.82799 -0.80990 -0.77798 -0.77009 -0.74079 -0.69546 -0.68907 -0.68148 -0.66958 -0.61213 -0.56990 -0.56440 -0.55133 -0.54262 -0.52496 -0.49848 -0.48199 -0.46648 -0.44312 -0.43376 -0.42890 -0.42162 -0.41398 -0.39934 -0.39605 -0.39301 -0.38268 -0.37702 -0.36278 -0.35409 -0.35015 -0.34032 -0.33896 -0.33170 -0.32939 -0.31239 -0.30861 -0.30452 -0.29259 -0.28308 -0.26652 -0.24914 -0.23881 -0.23845 -0.23386 -0.21708 -0.20569 -0.06358 -0.06292 -0.05185 -0.04655 -0.03852 -0.02822 -0.01247 0.05157 0.07144 0.07843 0.09697 0.09726 0.10077 0.10663 0.11300 0.11629 0.12297 0.12885 0.14088 0.14516 0.15085 0.15492 0.15758 0.17080 0.18246 0.19015 0.19744 0.20897 0.22039 0.22440 0.23301 0.24214 0.25085 0.25382 0.26726 0.27226 0.28408 0.29078 0.29795 0.30326 0.30519 0.31450 0.32152 0.32962 0.33502 0.34663 0.34788 0.35184 0.35260 0.35659 0.36527 0.37483 0.37930 0.38829 0.39245 0.40461 0.40998 0.41177 0.41658 0.41986 0.42775 0.43024 0.44311 0.45107 0.45956 0.47269 0.47477 0.48558 0.49945 0.51263 0.52032 0.53127 0.53572 0.54492 0.54916 0.55827 0.55949 0.59221 0.59888 0.61105 0.62236 0.63242 0.64725 0.66407 0.67469 0.69006 0.69405 0.71054 0.71338 0.72751 0.74276 0.75453 0.78270 0.79778 0.81307 0.81732 0.83802 0.85617 0.87538 0.88981 0.89528 0.91812 0.93560 0.94918 0.95897 0.96540 0.98958 1.00522 1.01266 1.02331 1.05307 1.06569 1.08847 1.11292 1.12539 1.14723 1.15450 1.18490 1.19564 1.23234 1.24289 1.28601 1.31185 1.35150 1.40411 1.44276 1.47184 1.51939 1.70374 5.87068 5.87753 5.89909 5.90888 5.91329 5.94789 8.80387 8.83969 22.25874 22.36060 22.44771 22.51757 22.53992 22.55670 22.56550 22.62125 22.64066 22.64594 22.66462 22.69857 22.71774 22.76242 22.77651 31.44003 41.55631 217.70490 217.74660 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 Cl O N C 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 H H -0.088199 -0.061554 -0.263551 -0.601952 -0.321149 -0.607678 0.411216 0.605264 -0.359959 -0.406317 -0.358391 -0.362396 0.229162 -0.230856 -0.236831 -0.240762 -0.238356 -0.114271 -0.234104 0.252261 0.257545 0.262510 0.246439 0.291850 0.265731 0.255089 0.257647 0.258323 0.236112 0.238831 0.322980 0.335368 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 Cl Cl O N C C C C C C C C C C C C C C C -0.088199 -0.061554 -0.263551 0.056395 -0.068888 -0.087623 0.411216 0.605264 -0.113521 -0.114467 -0.358391 -0.096665 0.229162 0.024233 0.020816 0.017561 -0.002244 -0.114271 0.004727 0.00000 -1.76573951e+00 -8.80391077e-01 3.90065170e-01 2.41309601e+02 5.92807985e+00 1.84026106e+02 -1.85545428e+01 6.28119912e+00 1.30722561e+02 -9.0520 -4.1131 -0.0023 0.0016 0.0027 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