Gaussian 09 GINC-KIMIK2029 CBGUSER 000145818 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 261.0398999999998 0 1 AuxInfo=1/0/N:16,15,10,13,14,7,8,9,12,6,11,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s9;s11;s1s7;s2s8;s10s12;s12;s3s4s11;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25253.inp" -scrdir="/scratch/" chk=000145818.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145818 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 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 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 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 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 13 14 17 32 17 6 7 8 9 10 13 18 19 14 20 21 11 22 15 23 12 17 15 16 24 25 26 27 28 29 30 31 1.7814 1.7813 1.3603 0.9811 1.234 1.4104 1.4494 1.4494 1.395 1.3949 1.5206 1.0959 1.0976 1.5206 1.0959 1.0976 1.3949 1.0855 1.3949 1.0853 1.3949 1.4567 1.3948 1.494 1.0926 1.0945 1.0926 1.0945 1.0868 1.095 1.0962 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 7 5 5 9 5 5 5 13 13 18 5 5 5 14 14 20 6 6 11 6 6 15 9 9 12 11 11 15 1 1 1 7 7 24 2 2 2 8 8 26 10 10 12 12 12 12 29 29 30 3 3 4 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 32 7 8 8 9 10 10 13 18 19 18 19 19 14 20 21 20 21 21 11 22 22 15 23 23 12 17 17 15 16 16 7 24 25 24 25 25 8 26 27 26 27 27 12 28 28 29 30 31 30 31 31 4 11 11 111.8482 120.4203 120.4218 119.1549 120.042 119.9602 119.9977 111.0233 111.1133 110.8402 110.467 108.4851 104.7073 111.0211 111.1988 110.8148 110.4795 108.4965 104.6196 119.9898 120.581 119.3916 120.007 122.454 117.5288 120.0044 118.8743 121.1212 120.0069 121.0882 118.9048 111.4194 107.4289 106.9958 113.5281 109.7591 107.4207 111.4258 107.4626 107.009 113.4519 109.7676 107.4405 119.9941 119.0668 120.9388 111.224 111.2739 110.7493 106.2453 110.1856 106.9875 122.2787 112.3865 125.3347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 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 9 9 17 17 9 9 12 12 11 11 16 16 11 11 11 15 15 15 3 3 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 16 16 4 11 9 10 9 10 13 18 19 13 18 19 14 20 21 14 20 21 11 22 11 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 12 17 12 17 12 28 12 28 15 16 15 16 3 4 3 4 10 28 10 28 29 30 31 29 30 31 -0.0063 -179.9491 149.9322 -30.0092 -30.712 149.3465 -60.2204 63.1441 179.1326 120.4158 -116.2198 -0.2312 -60.2267 63.2135 179.1303 119.1371 -117.4227 -1.5058 -179.9395 -2.1838 0.0019 177.7577 179.9405 -1.2498 -0.001 178.8087 -60.3628 61.0847 -178.6927 175.9026 -62.6498 57.5728 61.6663 -176.8862 -56.6636 -60.3663 61.0749 -178.722 175.7821 -62.7767 57.4264 61.6374 -176.9214 -56.7183 -0.0018 -179.8826 -177.7843 2.3349 0.0 179.8078 -178.8673 0.9404 0.0008 -179.9068 179.8789 -0.0287 29.9443 -149.9965 -149.9352 30.1241 0.0001 -179.804 179.9097 0.1056 52.3935 170.6398 -70.4929 -127.515 -9.2688 109.5986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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= 9870 NPrTT= 48605 LenC2= 8803 LenP2D= 28123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.85D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00401 0.00463 0.00513 0.01050 0.01133 0.01178 0.01609 0.01933 0.02007 0.02047 0.02142 0.02152 0.02157 0.02163 0.02169 0.02208 0.02389 0.04057 0.04275 0.04904 0.05474 0.05544 0.05641 0.05692 0.05743 0.06049 0.06979 0.07173 0.09702 0.09848 0.13029 0.13500 0.14307 0.15221 0.15981 0.15997 0.16001 0.16007 0.16009 0.16045 0.16083 0.16209 0.16308 0.18533 0.21972 0.21992 0.22332 0.22392 0.23108 0.23625 0.24220 0.24994 0.25040 0.25115 0.25243 0.27662 0.28834 0.30000 0.30396 0.31392 0.33459 0.33949 0.34009 0.34060 0.34138 0.34202 0.34246 0.34300 0.34355 0.34494 0.34538 0.34772 0.35163 0.35414 0.35552 0.38190 0.38946 0.39674 0.40408 0.42631 0.43882 0.45319 0.46190 0.47304 0.48747 0.50703 0.51756 0.54841 0.88901 RFO step: Lambda=-1.07413944D-07. 1 2 0.00062755 0.00000031 0.00000028 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.57984 3.58321 2.67332 1.87944 2.37473 2.66158 2.77483 2.77636 2.68813 2.70286 2.90365 2.09739 2.08337 2.90241 2.09709 2.08346 2.68145 2.06062 2.65796 2.06692 2.70553 2.81100 2.67766 2.86574 2.07744 2.08142 2.07682 2.08094 2.07187 2.08710 2.08616 2.08674 1.87988 2.11172 2.11009 2.06136 2.12216 2.12745 2.03358 2.00411 1.92298 1.89649 1.87961 1.90964 1.84435 2.00258 1.92226 1.89632 1.87994 1.91086 1.84547 2.13076 2.11569 2.03673 2.11137 2.11078 2.06103 2.11670 2.06312 2.10335 2.02439 2.17228 2.08651 1.93337 1.83243 1.83546 1.97213 1.94569 1.93666 1.93188 1.83326 1.83531 1.97298 1.94633 1.93587 2.14954 2.06696 2.06667 1.95222 1.92149 1.95174 1.89722 1.84009 1.89834 2.09037 1.96835 2.22447 0.00619 -3.13618 3.13203 -0.01036 -0.00289 3.13790 -1.36831 0.75733 2.77030 1.76679 -2.39076 -0.37778 -1.36933 0.75507 2.76889 1.77875 -2.38003 -0.36621 -3.13810 0.00225 0.00426 -3.13858 3.14151 -0.00273 -0.00084 3.13810 -1.19097 0.85951 3.05473 2.94318 -1.28952 0.90570 0.94653 2.99701 -1.09095 -1.19137 0.85971 3.05506 2.94452 -1.28758 0.90777 0.94575 2.99684 -1.09100 -0.00354 3.14152 3.13924 0.00112 -0.00349 3.14114 3.14067 0.00212 -0.00073 -3.14051 3.13732 -0.00246 0.02857 -3.11387 -3.10958 0.03116 0.00421 -3.14042 -3.13910 -0.00055 1.02325 3.13458 -1.03617 -2.11647 -0.00514 2.10729 0.00001 0.00000 -0.00003 0.00000 -0.00006 0.00005 0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00008 0.00007 0.00001 0.00006 -0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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0.00005 -0.00005 0.00001 -0.00019 0.00006 -0.00014 -0.00033 -0.00020 -0.00039 0.00029 0.00033 0.00023 0.00035 0.00038 0.00029 0.00049 0.00048 0.00034 0.00044 0.00042 0.00029 -0.00009 -0.00011 0.00008 0.00007 0.00022 0.00015 0.00004 -0.00002 -0.00043 -0.00049 -0.00040 -0.00037 -0.00043 -0.00034 -0.00031 -0.00037 -0.00028 0.00000 -0.00002 0.00001 0.00005 0.00003 0.00006 0.00015 0.00013 0.00016 -0.00013 -0.00015 -0.00012 -0.00014 -0.00012 -0.00012 -0.00006 -0.00006 0.00006 0.00016 0.00007 0.00018 0.00085 0.00113 0.00084 0.00112 0.00007 0.00007 -0.00003 -0.00003 -0.00143 -0.00146 -0.00169 -0.00132 -0.00135 -0.00158 0.00001 -0.00005 -0.00006 0.00002 -0.00002 0.00010 0.00001 0.00005 0.00002 -0.00002 -0.00007 0.00002 0.00004 -0.00008 0.00003 0.00003 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00013 -0.00001 0.00005 0.00003 0.00001 0.00004 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00014 -0.00014 0.00020 -0.00007 0.00013 -0.00014 0.00002 -0.00004 -0.00007 -0.00015 0.00004 0.00014 0.00009 0.00004 0.00002 -0.00013 -0.00004 0.00011 0.00000 0.00003 0.00002 -0.00005 -0.00002 0.00003 0.00000 -0.00008 -0.00001 0.00008 0.00006 -0.00003 -0.00003 0.00009 -0.00002 0.00000 -0.00010 0.00008 -0.00006 0.00016 0.00000 -0.00004 -0.00009 0.00004 -0.00006 0.00000 0.00001 -0.00001 -0.00007 -0.00005 0.00002 0.00000 0.00010 0.00002 -0.00004 0.00002 0.00002 -0.00016 -0.00011 0.00027 0.00021 0.00048 0.00043 -0.00013 -0.00016 -0.00018 -0.00034 -0.00037 -0.00039 -0.00025 -0.00026 -0.00032 -0.00004 -0.00005 -0.00011 -0.00016 -0.00014 -0.00011 -0.00009 0.00008 0.00017 0.00003 0.00012 -0.00046 -0.00048 -0.00057 -0.00037 -0.00040 -0.00049 -0.00057 -0.00060 -0.00069 -0.00010 -0.00005 -0.00017 -0.00012 -0.00007 -0.00019 -0.00016 -0.00011 -0.00023 0.00007 0.00013 0.00005 0.00010 0.00011 0.00006 0.00002 -0.00003 0.00006 0.00000 0.00001 -0.00006 -0.00146 -0.00141 -0.00140 -0.00135 -0.00015 -0.00010 -0.00009 -0.00004 0.00102 0.00093 0.00093 0.00095 0.00086 0.00086 0.00010 0.00004 -0.00005 -0.00003 -0.00009 0.00013 0.00004 0.00008 -0.00002 -0.00009 -0.00010 -0.00002 0.00003 -0.00014 0.00000 0.00003 0.00008 -0.00002 0.00007 0.00002 -0.00006 0.00004 -0.00003 0.00008 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00005 0.00008 -0.00001 0.00021 -0.00026 0.00022 0.00004 0.00017 -0.00027 0.00010 -0.00012 -0.00014 -0.00002 0.00015 0.00016 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00021 -0.00014 0.00000 0.00001 -0.00001 -0.00005 0.00009 -0.00004 -0.00014 0.00004 0.00010 0.00018 -0.00009 -0.00009 0.00002 -0.00006 -0.00007 -0.00005 0.00026 -0.00013 0.00013 -0.00001 -0.00013 -0.00008 0.00022 -0.00015 -0.00008 0.00001 0.00007 0.00002 -0.00001 0.00001 -0.00010 0.00026 -0.00019 0.00001 -0.00003 0.00002 -0.00035 -0.00005 0.00012 -0.00012 0.00028 0.00004 0.00016 0.00016 0.00006 0.00001 0.00001 -0.00010 0.00024 0.00022 0.00002 0.00040 0.00037 0.00018 -0.00026 -0.00025 -0.00003 -0.00002 0.00029 0.00032 0.00007 0.00009 -0.00089 -0.00098 -0.00098 -0.00074 -0.00083 -0.00083 -0.00088 -0.00097 -0.00097 -0.00010 -0.00008 -0.00017 -0.00007 -0.00005 -0.00014 -0.00001 0.00002 -0.00007 -0.00006 -0.00002 -0.00008 -0.00003 0.00000 -0.00006 -0.00003 -0.00009 0.00012 0.00016 0.00008 0.00011 -0.00061 -0.00027 -0.00056 -0.00023 -0.00009 -0.00003 -0.00012 -0.00007 -0.00041 -0.00052 -0.00076 -0.00037 -0.00049 -0.00072 3.57994 3.58326 2.67327 1.87941 2.37464 2.66170 2.77486 2.77644 2.68810 2.70277 2.90354 2.09738 2.08340 2.90227 2.09710 2.08349 2.68153 2.06059 2.65803 2.06694 2.70546 2.81103 2.67763 2.86581 2.07747 2.08143 2.07686 2.08095 2.07184 2.08705 2.08624 2.08674 1.88010 2.11146 2.11031 2.06140 2.12233 2.12718 2.03368 2.00399 1.92285 1.89647 1.87977 1.90980 1.84433 2.00255 1.92226 1.89628 1.87994 1.91107 1.84533 2.13077 2.11570 2.03672 2.11132 2.11088 2.06098 2.11656 2.06316 2.10346 2.02457 2.17219 2.08642 1.93338 1.83237 1.83539 1.97208 1.94595 1.93653 1.93202 1.83325 1.83518 1.97290 1.94655 1.93572 2.14946 2.06698 2.06674 1.95224 1.92148 1.95175 1.89712 1.84035 1.89816 2.09038 1.96832 2.22449 0.00584 -3.13623 3.13215 -0.01048 -0.00261 3.13795 -1.36814 0.75750 2.77036 1.76680 -2.39074 -0.37788 -1.36909 0.75529 2.76891 1.77915 -2.37966 -0.36604 -3.13835 0.00201 0.00422 -3.13860 -3.14138 -0.00241 -0.00077 3.13820 -1.19186 0.85853 3.05376 2.94244 -1.29035 0.90488 0.94565 2.99604 -1.09192 -1.19148 0.85964 3.05490 2.94445 -1.28763 0.90763 0.94574 2.99685 -1.09107 -0.00360 3.14150 3.13917 0.00108 -0.00350 3.14108 3.14064 0.00203 -0.00061 -3.14035 3.13740 -0.00235 0.02797 -3.11414 -3.11015 0.03093 0.00412 -3.14046 -3.13923 -0.00062 1.02284 3.13405 -1.03693 -2.11684 -0.00563 2.10657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.002996 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488562e-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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 13 14 17 32 17 6 7 8 9 10 13 18 19 14 20 21 11 22 15 23 12 17 15 16 24 25 26 27 28 29 30 31 1.8944 1.8962 1.4147 0.9946 1.2567 1.4084 1.4684 1.4692 1.4225 1.4303 1.5365 1.1099 1.1025 1.5359 1.1097 1.1025 1.419 1.0904 1.4065 1.0938 1.4317 1.4875 1.417 1.5165 1.0993 1.1014 1.099 1.1012 1.0964 1.1044 1.1039 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 6 7 5 5 9 5 5 5 13 13 18 5 5 5 14 14 20 6 6 11 6 6 15 9 9 12 11 11 15 1 1 1 7 7 24 2 2 2 8 8 26 10 10 12 12 12 12 29 29 30 3 3 4 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 32 7 8 8 9 10 10 13 18 19 18 19 19 14 20 21 20 21 21 11 22 22 15 23 23 12 17 17 15 16 16 7 24 25 24 25 25 8 26 27 26 27 27 12 28 28 29 30 31 30 31 31 4 11 11 107.7093 120.9926 120.8992 118.1072 121.5907 121.8936 116.5157 114.8272 110.1789 108.6611 107.694 109.4142 105.6734 114.7392 110.1375 108.651 107.7124 109.4843 105.7375 122.0837 121.2201 116.6962 120.9726 120.9389 118.0883 121.2782 118.2081 120.5133 115.9892 124.4626 119.5481 110.7738 104.9903 105.164 112.9946 111.4799 110.9626 110.6888 105.038 105.1554 113.0436 111.5165 110.9169 123.1598 118.4282 118.4117 111.854 110.0933 111.8265 108.7026 105.4293 108.7671 119.7692 112.7781 127.4527 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 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 9 9 17 17 9 9 12 12 11 11 16 16 11 11 11 15 15 3 3 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 16 4 11 9 10 9 10 13 18 19 13 18 19 14 20 21 14 20 21 11 22 11 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 12 17 12 17 12 28 12 28 15 16 15 16 3 4 3 4 10 28 10 28 29 30 31 29 30 0.3546 -179.69 179.452 -0.5938 -0.1655 179.7887 -78.3981 43.3918 158.7267 101.2298 -136.9803 -21.6454 -78.4569 43.2624 158.6457 101.9148 -136.3659 -20.9825 -179.7996 0.1291 0.2438 -179.8275 -180.0046 -0.1563 -0.0482 179.8001 -68.2377 49.2461 175.0234 168.6319 -73.8843 51.893 54.2323 171.7161 -62.5066 -68.2605 49.2579 175.0421 168.7086 -73.773 52.0112 54.1877 171.7062 -62.5096 -0.2028 179.9957 179.8654 0.0639 -0.2002 179.9738 179.9473 0.1214 -0.0418 -179.938 179.7552 -0.141 1.6371 -178.4117 -178.166 1.7852 0.2409 -179.9331 -179.8574 -0.0315 58.6279 179.5981 -59.3684 -121.2648 -0.2947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0398999999998 AuxInfo=1/0/N:16,15,10,13,14,7,8,9,12,6,11,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s9;s11;s1s7;s2s8;s10s12;s12;s3s4s11;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.973980 0.000000 6.449793 6.224606 0.000000 7.028944 7.680179 2.272960 0.000000 3.098999 3.099084 4.966132 5.977096 0.000000 3.731173 3.731336 4.094292 4.766466 1.410408 0.000000 2.732081 3.666710 6.339248 7.128068 1.449368 2.481941 0.000000 3.687535 2.732086 4.864658 6.363925 1.449389 2.481978 2.499639 0.000000 4.268418 4.454687 2.724975 3.567025 2.430089 1.395010 3.703186 2.916535 0.000000 4.443809 4.259001 4.914819 5.070839 2.429034 1.394948 2.911610 3.700345 2.416147 0.000000 5.323689 5.475455 2.341355 2.392505 3.705579 2.416032 4.856194 4.287661 1.394927 2.789684 0.000000 5.845196 5.847705 3.588188 2.952932 4.200171 2.789764 5.089086 5.090716 2.416122 2.415836 1.394908 0.000000 1.781436 5.157553 6.656616 7.086516 2.448308 3.019590 1.520607 3.568089 4.055463 3.275785 5.038491 5.195968 0.000000 5.175718 1.781287 4.774090 6.474276 2.448324 3.019668 3.558320 1.520643 3.286810 4.048530 4.445205 5.199155 4.830016 0.000000 5.465370 5.317517 4.712949 4.325994 3.704970 2.416149 4.283382 4.854961 2.789994 1.394882 2.416014 1.394767 4.435240 5.034631 0.000000 7.171858 7.170597 4.169723 2.788919 5.693981 4.283603 6.542781 6.553676 3.793318 3.774914 2.515958 1.494016 6.550768 6.563432 2.488352 0.000000 6.232305 6.493333 1.360350 1.234022 4.885358 3.739664 6.124836 5.177865 2.455658 4.246202 1.456701 2.483583 6.253776 5.244223 3.757962 2.919429 0.000000 3.704890 3.531145 6.863548 7.528190 2.108572 2.818837 1.095936 3.208517 4.186449 2.771689 5.180809 5.155182 2.163042 3.904652 4.122838 6.544861 6.551500 0.000000 2.922583 3.671196 6.995537 7.996911 2.106498 3.398439 1.097609 2.557245 4.500182 3.967124 5.756778 6.109626 2.139007 3.651719 5.350481 7.581456 6.943544 1.736840 0.000000 3.569979 3.704817 4.314367 5.925483 2.109590 2.820610 3.216931 1.095872 2.776459 4.187348 4.127934 5.159176 3.929171 2.163184 5.183147 6.566826 4.769050 4.079341 3.298406 0.000000 3.688786 2.922551 5.895480 7.418589 2.106197 3.398231 2.556954 1.097600 3.970696 4.497377 5.353741 6.110611 3.659617 2.139179 5.755233 7.589392 6.244630 3.291777 2.134143 1.735756 0.000000 4.212407 4.589426 2.423736 3.805677 2.669099 2.159923 4.019036 2.637697 1.085529 3.403470 2.147206 3.395418 4.395463 3.091539 3.875037 4.661077 2.652072 4.692161 4.611150 2.125636 3.652614 0.000000 4.585941 4.231289 5.974630 6.134015 2.699234 2.179157 2.658703 4.047672 3.415475 1.085339 3.874181 3.382012 3.085690 4.417732 2.126759 4.614717 5.330829 2.149083 3.677902 4.721002 4.641841 4.324034 0.000000 2.352258 5.570922 6.344041 6.447393 2.767185 2.793876 2.198257 4.078673 3.762465 2.730079 4.489111 4.449599 1.092554 5.210959 3.667483 5.705306 5.736947 2.566720 3.079200 4.373507 4.413191 4.304060 2.630070 0.000000 2.347594 5.768229 7.748872 8.110096 3.389457 4.031536 2.152992 4.437142 5.132591 4.089668 6.074787 6.113400 1.094471 5.670714 5.223608 7.414787 7.314782 2.480170 2.444891 4.870861 4.330335 5.485551 3.660147 1.762819 0.000000 5.589154 2.352598 3.924111 5.609605 2.766004 2.792625 4.068633 2.197377 2.742414 3.753772 3.679011 4.452726 5.210597 1.092567 4.483895 5.721361 4.390113 4.348163 4.405470 2.566606 3.078738 2.651233 4.319561 5.376932 6.141191 0.000000 5.794514 2.347661 5.120924 7.053567 3.389578 4.031534 4.429596 2.153150 4.100379 5.125919 5.234021 6.116847 5.675533 1.094496 6.070983 7.432825 5.823128 4.847646 4.324084 2.479584 2.445589 3.669547 5.508334 6.146222 6.487090 1.763074 0.000000 6.207603 5.969611 5.680048 5.038707 4.571654 3.394664 4.923543 5.792871 3.876719 2.144746 3.407150 2.164549 5.003433 5.927377 1.086833 2.701922 4.644806 4.568040 5.995653 6.202552 6.630749 4.961775 2.424616 4.160848 5.633025 5.400276 6.984156 0.000000 7.895123 7.316283 3.880496 2.600037 6.182858 4.796237 7.180213 6.855905 4.122022 4.452131 2.792211 2.148390 7.342219 6.660369 3.260035 1.094999 2.800821 7.195804 8.170389 6.828711 7.930439 4.864006 5.331741 6.576999 8.257086 5.708212 7.434042 3.531138 0.000000 7.697651 7.477402 5.208321 3.866689 6.163385 4.780170 6.851072 7.144457 4.562460 3.971110 3.420707 2.149943 6.861428 7.113258 2.579987 1.096226 3.993941 6.686620 7.918055 7.292453 8.138811 5.521505 4.608070 5.964032 7.622103 6.308936 8.042476 2.331325 1.752808 0.000000 7.198911 7.981490 4.381143 2.546894 6.172472 4.786765 6.970186 7.051152 4.194235 4.367108 2.903256 2.142174 6.755512 7.237902 3.148020 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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 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 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22407 0.97355 1.01234 1.08119 0.91645 1.80319 1.80235 1.78316 0.22758 0.22745 0.22870 0.92603 0.91720 0.67697 0.97236 0.95892 0.52955 0.74381 1.22407 0.97354 1.01233 1.08081 0.91635 1.79812 1.80283 1.78779 0.22785 0.22745 0.22844 0.86303 0.92283 0.73455 0.86095 0.96824 0.63554 1.13228 0.85946 0.94928 0.87242 1.20139 1.09311 1.18586 0.41468 0.30441 0.40672 1.13248 0.85919 0.97171 0.85874 1.07611 1.20673 1.11217 0.23044 0.40061 0.38752 1.15900 0.83123 0.79823 0.72284 0.93910 0.98147 1.20467 0.04330 0.13382 0.36274 1.17432 0.81398 0.76386 0.28480 0.85100 0.86727 0.88891 -0.15583 0.09824 -0.12682 1.17428 0.81423 0.73480 0.59976 0.87030 0.84627 0.94211 0.14043 0.07970 0.19561 1.17428 0.81423 0.73482 0.60129 0.95377 0.79964 0.90537 0.23223 0.04964 0.13767 1.17425 0.81389 0.74680 0.55437 0.92195 0.85602 0.88226 0.09332 0.21952 0.22825 1.17429 0.81400 0.75104 0.51768 0.94425 0.84818 0.85936 0.13273 0.22116 0.12876 1.17423 0.81381 0.75230 0.42077 0.91706 0.86450 0.88104 -0.09519 0.10422 0.00601 1.17433 0.81384 0.75665 0.38048 0.92679 0.81423 0.86977 -0.06902 0.05611 -0.06795 1.17432 0.81410 0.73045 0.76666 0.98710 0.93350 0.73300 0.29069 0.15529 0.04775 1.17432 0.81410 0.73068 0.76719 0.92942 0.94364 0.78066 0.21990 0.18934 0.08148 1.17435 0.81397 0.75197 0.54452 0.92466 0.82875 0.88049 0.10386 0.22488 0.21066 1.17414 0.81426 0.72462 0.71465 0.88962 0.93305 0.93319 0.14758 0.23887 0.22791 1.17452 0.81374 0.80519 0.21998 0.89718 0.79606 0.79616 0.14361 0.10051 0.18410 0.51885 0.25201 0.51536 0.23942 0.51876 0.24865 0.51552 0.23997 0.51751 0.21454 0.52121 0.23588 0.51395 0.18727 0.51444 0.21809 0.51361 0.18118 0.51438 0.21834 0.52036 0.23400 0.51234 0.25927 0.51702 0.26696 0.50940 0.23287 0.47733 0.13949 1.9605 -0.6244 0.3742 2.0912 -117.3455 -107.8727 -116.7852 7.8876 -1.2677 16.0397 -3.3444 6.1285 -2.7841 7.8876 -1.2677 16.0397 -66.7490 0.9609 6.4764 -55.1888 -6.3565 10.8248 -69.5804 -3.8891 -6.9377 8.5251 -4398.9447 -1717.7780 -1257.8528 180.0710 0.6773 94.6877 232.3380 96.7395 229.3451 -924.0659 -936.9590 -510.3458 183.1385 39.1471 33.6274 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:16,15,10,13,14,7,8,9,12,6,11,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s9;s11;s1s7;s2s8;s10s12;s12;s3s4s11;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.465231 0.000000 7.446935 6.444342 0.000000 8.659623 8.067716 2.312091 0.000000 3.338178 3.336115 4.951287 6.153060 0.000000 4.303641 4.302436 4.125561 4.933969 1.408447 0.000000 2.830971 3.579417 6.395600 7.434243 1.468376 2.503941 0.000000 3.572427 2.830571 4.753285 6.432668 1.469188 2.503498 2.519397 0.000000 5.266719 4.818207 2.706709 3.686891 2.471089 1.422496 3.816992 2.908503 0.000000 4.832129 5.277832 4.992979 5.185544 2.481560 1.430291 2.920604 3.826748 2.426082 0.000000 6.428690 6.066793 2.417312 2.462790 3.776356 2.486198 4.990023 4.327153 1.418960 2.815803 0.000000 6.813248 6.814440 3.750740 2.988146 4.326364 2.917921 5.237632 5.233278 2.484499 2.483210 1.431703 0.000000 1.894369 5.004127 7.131090 8.012923 2.532153 3.283896 1.536545 3.492856 4.569356 3.394618 5.610311 5.699128 0.000000 4.998472 1.896156 4.725279 6.550881 2.531032 3.281798 3.497183 1.535890 3.379745 4.578096 4.683925 5.693941 4.771749 0.000000 6.065254 6.419789 4.828199 4.393074 3.764123 2.468739 4.327126 4.971879 2.789998 1.406532 2.415670 1.416955 4.691093 5.590914 0.000000 8.214668 8.233876 4.449377 2.838416 5.841524 4.433191 6.704488 6.727442 3.902132 3.852648 2.608958 1.516482 7.083069 7.118509 2.535122 0.000000 7.536112 6.882118 1.414660 1.256655 4.963867 3.822506 6.296080 5.179483 2.494298 4.302534 1.487515 2.534782 6.938734 5.324178 3.796462 3.045263 0.000000 3.795845 3.824224 6.740225 7.529497 2.124230 2.711691 1.109893 3.347789 4.090987 2.677473 5.080219 5.088776 2.151624 4.029119 4.015607 6.476515 6.467798 0.000000 2.948813 2.974918 6.967517 8.225108 2.099412 3.373893 1.102471 2.563355 4.552374 3.956289 5.825523 6.202922 2.168539 3.310204 5.356803 7.687771 7.040496 1.763075 0.000000 3.811119 3.796174 4.088304 5.891993 2.124297 2.709310 3.344170 1.109734 2.666587 4.096133 4.007644 5.078360 4.018696 2.151180 5.053893 6.510084 4.651883 4.205367 3.548610 0.000000 2.966511 2.948280 5.756256 7.474164 2.100024 3.373534 2.561293 1.102519 3.944812 4.562609 5.358252 6.199055 3.303383 2.168901 5.810261 7.703707 6.223791 3.548864 2.255212 1.763735 0.000000 5.387757 4.568155 2.242163 3.889534 2.738576 2.195569 4.201337 2.579831 1.090431 3.433898 2.143069 3.444474 5.020230 2.860510 3.879102 4.750361 2.633566 4.655244 4.734263 2.089805 3.623135 0.000000 4.588335 5.398982 6.062765 6.256442 2.748874 2.202422 2.592938 4.212133 3.434135 1.093769 3.908601 3.449470 2.881385 5.030119 2.150194 4.685066 5.395743 2.097176 3.634295 4.662162 4.745728 4.369106 0.000000 2.423736 5.728103 6.803928 7.432876 2.776475 3.055415 2.211164 3.899009 4.266146 2.894915 5.101843 5.033960 1.099336 5.238728 4.015736 6.329437 6.449200 2.617909 3.102921 4.205352 3.934179 4.865663 2.440913 0.000000 2.427634 5.502052 8.185101 8.987829 3.476097 4.226746 2.193988 4.425291 5.574768 4.121206 6.566546 6.518919 1.101442 5.587753 5.377674 7.846247 7.941029 2.452867 2.542990 5.049386 4.116824 6.066393 3.370200 1.813312 0.000000 5.723529 2.425819 4.044530 5.745914 2.775414 3.053376 3.904554 2.210931 2.880833 4.273622 4.006664 5.029153 5.240636 1.099008 5.081271 6.372572 4.568249 4.218287 3.941416 2.617215 3.103237 2.418218 4.874114 5.545972 6.083113 0.000000 5.493429 2.428949 4.924701 6.977077 3.475588 4.224767 4.428585 2.193672 4.107548 5.582920 5.364624 6.511227 5.585429 1.101185 6.544223 7.892921 5.770498 5.058713 4.123142 2.453647 2.543896 3.352016 6.076165 6.078582 6.409185 1.812333 0.000000 6.663462 7.237243 5.827004 5.095645 4.635284 3.449376 4.944508 5.937778 3.886218 2.156072 3.413570 2.165219 5.150185 6.573473 1.096385 2.709823 4.690793 4.469517 5.990288 6.080096 6.709318 4.975479 2.443455 4.407139 5.666101 6.074589 7.562170 0.000000 8.992022 8.383146 4.393053 2.592264 6.354131 4.967131 7.292474 7.132040 4.283266 4.522097 2.946124 2.183215 7.847513 7.297727 3.283244 1.104443 3.030700 7.020511 8.206973 6.934994 8.167679 5.011927 5.384168 7.182690 8.619772 6.432042 8.027430 3.493929 0.000000 8.488190 8.729876 5.517027 3.928904 6.271769 4.892319 6.928895 7.322859 4.644235 4.008375 3.498250 2.160718 7.202049 7.780296 2.601913 1.103947 4.125793 6.570253 7.952197 7.209271 8.244806 5.592911 4.631811 6.397865 7.844163 7.072041 8.634294 2.306081 1.794551 0.000000 8.470123 8.903394 4.419593 2.587339 6.351981 4.965702 7.284917 7.132881 4.286182 4.518109 2.950153 2.182730 7.525295 7.622120 3.279778 1.104257 3.041589 7.187026 8.281212 6.754797 8.085138 5.017265 5.379070 6.699713 8.340391 6.926844 8.309089 3.488353 1.757305 1.795124 0.000000 8.349288 7.262833 0.994559 2.345526 5.933042 5.117576 7.382983 5.655389 3.696861 5.942772 3.261248 4.481566 8.104276 5.539060 5.669765 4.929649 1.961216 7.731248 7.932494 4.939613 6.628709 3.206570 7.022039 7.759918 9.165123 4.849238 5.612852 6.618796 4.741839 6.028967 4.766434 0.000000 0.4689571 0.2054722 0.1723200 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= 210 210 210 210 210 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 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= 9870 NPrTT= 48605 LenC2= 8673 LenP2D= 27519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.87D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.24102039148 -1590.25435353869 -0.013333147210 -1590.41841104957 -0.164057510877 -1589.84090096242 0.577510087146 -1590.49683792842 -0.655936965999 -1590.54701443156 -0.050176503142 -1590.54849748660 -0.001483055041 -1590.54859815333 -0.000100666723 -1590.54863231262 -0.000034159295 -1590.54863560061 -0.000003287992 -1590.54870318896 -0.000067588350 -1590.54870339585 -0.000000206886 -1590.54870321883 0.000000177023 -1590.54870366069 -0.000000441861 -1590.54870368704 -0.000000026354 -1590.54870368823 -0.000000001189 -1590.54870368827 -0.000000000042 -1590.54870368828 -0.000000000004 -1590.54870369 18 1.585943136707e+03 -6.696376225267e+03 2.047204143752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.71300948e-01 -2.45644964e-01 1.47229640e-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 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 -0.001424245 -0.005805170 -0.038603561 0.019352708 0.002370328 0.034386515 0.017685648 -0.027502831 -0.008318915 -0.033917701 0.009621555 -0.008300592 0.004928401 -0.000959082 -0.001769300 0.029377897 -0.006743902 -0.009715609 -0.001662329 0.001118338 0.000408945 -0.001671444 -0.000529166 0.000320225 0.000189592 -0.006516328 -0.006605559 -0.003949388 0.013591205 0.015348867 0.012958369 -0.006665664 -0.002438924 -0.021965507 0.012796625 0.013184853 0.008892121 0.016908062 0.030814641 -0.014391860 -0.016103972 -0.029901827 0.009280507 0.000938241 -0.000390820 -0.006293490 0.005620893 0.010153922 0.004916490 0.010330073 0.006395206 0.001000931 0.006401328 0.009607877 0.000930735 -0.004820712 -0.002911958 -0.006181615 -0.005540630 -0.007973335 0.004147462 0.003741446 0.001636339 0.000085380 -0.003435389 -0.002608970 0.007195657 0.000148323 0.001227916 -0.005807765 -0.001236581 0.002385071 0.004701766 0.004098281 0.001602896 -0.005148031 0.003478218 0.000306923 0.001363285 -0.005342347 -0.003067882 -0.003597644 0.002410056 0.003972368 -0.007508474 -0.002381486 -0.003983443 0.002409142 0.003234196 0.005479587 -0.006799448 -0.001326632 -0.004451956 -0.009097152 -0.001897278 -0.006189499 0.038603561 0.011256244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1590.57668038086 -1590.57670765334 -0.000027272479 -1590.57670734668 0.000000306665 -1590.57670781138 -0.000000464708 -1590.57670785626 -0.000000044874 -1590.57670786996 -0.000000013702 -1590.57670787106 -0.000000001104 -1590.57670787116 -0.000000000094 -1590.57670787116 -0.000000000005 -1590.57670787 9 1.584694345566e+03 -6.587273479345e+03 1.993253341233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 0.74383 1.22404 0.97392 1.01241 1.08130 0.92726 1.80053 1.80201 1.78489 0.22799 0.22773 0.22913 0.88963 0.90948 0.69168 0.93817 0.97276 0.62696 0.74383 1.22405 0.97390 1.01244 1.08079 0.92751 1.79158 1.80232 1.79356 0.22867 0.22770 0.22853 0.77591 0.91345 0.80107 0.75990 0.98236 0.80133 1.13236 0.85939 0.95135 0.89441 1.17615 1.09232 1.17607 0.41014 0.33940 0.42522 1.13253 0.85915 0.97429 0.86382 1.05047 1.20542 1.11952 0.20991 0.42897 0.40759 1.15906 0.83121 0.80414 0.72350 0.93426 1.04178 1.12534 0.02802 0.21939 0.27527 1.17438 0.81407 0.76390 0.31146 0.84559 0.88557 0.84699 -0.11809 -0.05727 0.03625 1.17430 0.81426 0.73376 0.62148 0.86608 0.86959 0.90895 0.15088 0.09926 0.17692 1.17430 0.81426 0.73376 0.62340 0.96771 0.80998 0.86739 0.26753 0.03588 0.12753 1.17428 0.81391 0.74286 0.59203 0.90375 0.89117 0.84439 0.08802 0.20887 0.23368 1.17433 0.81406 0.74937 0.53206 0.93388 0.86524 0.82999 0.12017 0.16335 0.18871 1.17432 0.81385 0.74695 0.50024 0.90030 0.86791 0.84688 -0.11190 0.03151 0.11347 1.17440 0.81390 0.75538 0.41457 0.91342 0.84609 0.81242 -0.07295 -0.06148 0.03218 1.17448 0.81408 0.73564 0.77136 0.94491 0.92064 0.71393 0.24849 0.13847 0.09407 1.17448 0.81408 0.73596 0.77213 0.81738 0.92413 0.83750 0.16913 0.14245 0.16646 1.17440 0.81399 0.75223 0.55656 0.91494 0.87005 0.82681 0.10619 0.20376 0.22591 1.17419 0.81430 0.72427 0.72414 0.87962 0.92659 0.92719 0.15029 0.23069 0.23549 1.17465 0.81373 0.80378 0.27470 0.88749 0.78880 0.75651 0.11712 0.13794 0.15913 0.51098 0.25570 0.51009 0.21458 0.51046 0.24834 0.51035 0.21580 0.51457 0.20687 0.51863 0.25565 0.51037 0.20173 0.50946 0.22731 0.51027 0.19552 0.50946 0.22623 0.51666 0.25173 0.50569 0.24988 0.51346 0.27490 0.50563 0.24822 0.47249 0.14500 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 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 -0.063725 -0.068883 -0.456818 -0.251672 -0.141976 0.497139 -0.415487 -0.421733 -0.492953 -0.371167 0.116471 0.372080 -0.556069 -0.553702 -0.444840 -0.786769 0.086145 0.233313 0.275328 0.241203 0.273844 0.278566 0.225720 0.287902 0.263222 0.294202 0.264312 0.231612 0.244435 0.211635 0.246154 0.382509 0.00000 4.40893856e-01 2.34093751e-01 1.53211970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1206 0.5950 0.3894 1.3272 -128.8015 -107.8381 -115.2080 5.2776 3.9780 15.3182 -11.5189 9.4444 2.0745 5.2776 3.9780 15.3182 -151.8885 29.8081 7.0308 -87.2689 29.1083 18.4224 -79.6605 2.2290 -3.8386 17.1984 -5942.7029 -1966.0987 -894.9939 60.9771 324.4989 126.5224 108.2017 263.7692 40.2823 -1235.9698 -1049.3367 -463.7914 153.9317 107.2867 2.4932 0 -1590.5767079 6.665E-9 2.771E-5 -8.5640403,7.0216764,1.5423639,3.9237699,2.9575409,11.3887377 C01 [X(C12H15Cl2N1O2)] 0.4408939 0.2340938 0.153212 @ 0.000007116 0.000006903 -0.000014067 -0.000002697 -0.000017339 -0.000002781 -0.000041891 0.000038865 0.000011456 0.000054690 -0.000010088 -0.000011189 0.000023078 -0.000016419 0.000009046 -0.000086972 0.000037508 0.000005325 0.000011209 0.000073500 -0.000003430 0.000013965 -0.000065428 0.000016445 0.000026344 -0.000002368 0.000013514 0.000066027 -0.000037359 -0.000024917 -0.000052796 0.000016876 0.000016575 0.000088061 -0.000008812 -0.000023391 0.000000175 -0.000054448 0.000033744 0.000026621 0.000063472 -0.000029853 -0.000050129 0.000022751 0.000017948 -0.000044592 -0.000052054 -0.000007699 -0.000048284 -0.000043340 -0.000007957 -0.000008377 -0.000009492 -0.000000151 0.000001177 -0.000021229 -0.000002635 0.000005770 -0.000001518 -0.000008935 0.000003195 0.000016376 -0.000013743 -0.000005100 0.000006641 0.000004743 0.000006473 0.000012040 0.000002951 -0.000009599 0.000006644 -0.000003436 -0.000005724 0.000023741 -0.000007869 -0.000015763 -0.000002540 -0.000001879 -0.000003221 -0.000019104 0.000009595 0.000003684 -0.000003816 -0.000000649 0.000016228 0.000010230 0.000008175 -0.000004243 0.000019336 0.000016232 0.000012095 0.000023171 0.000003715 0.000013481 -0.000012699 -0.000004884 261.0398999999998 AuxInfo=1/0/N:16,15,10,13,14,7,8,9,12,6,11,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s9;s11;s1s7;s2s8;s10s12;s12;s3s4s11;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000145818 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:16,15,10,13,14,7,8,9,12,6,11,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s9;s11;s1s7;s2s8;s10s12;s12;s3s4s11;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7329.inp" -scrdir="/scratch/" chk=000145818-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 000145818 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 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 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 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 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| 0.000309 0.000067 0.045152 0.015748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.7490432081 216 492 216 72 72 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 0 261.0398999999998 AuxInfo=1/0/N:16,15,10,13,14,7,8,9,12,6,11,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s9;s11;s1s7;s2s8;s10s12;s12;s3s4s11;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.465230 0.000000 7.446934 6.444342 0.000000 8.659623 8.067717 2.312091 0.000000 3.338178 3.336115 4.951286 6.153060 0.000000 4.303641 4.302436 4.125561 4.933970 1.408446 0.000000 2.830970 3.579416 6.395600 7.434244 1.468376 2.503941 0.000000 3.572426 2.830572 4.753285 6.432669 1.469189 2.503498 2.519397 0.000000 5.266718 4.818207 2.706709 3.686891 2.471089 1.422496 3.816992 2.908503 0.000000 4.832128 5.277832 4.992979 5.185545 2.481559 1.430291 2.920604 3.826748 2.426083 0.000000 6.428690 6.066793 2.417312 2.462791 3.776355 2.486199 4.990023 4.327153 1.418960 2.815803 0.000000 6.813247 6.814440 3.750741 2.988146 4.326364 2.917922 5.237633 5.233279 2.484500 2.483211 1.431704 0.000000 1.894369 5.004127 7.131090 8.012923 2.532153 3.283896 1.536545 3.492857 4.569356 3.394618 5.610311 5.699128 0.000000 4.998472 1.896156 4.725279 6.550881 2.531032 3.281798 3.497183 1.535890 3.379745 4.578096 4.683925 5.693941 4.771749 0.000000 6.065254 6.419789 4.828199 4.393074 3.764122 2.468739 4.327126 4.971879 2.789998 1.406532 2.415670 1.416955 4.691093 5.590914 0.000000 8.214668 8.233877 4.449377 2.838416 5.841523 4.433192 6.704489 6.727442 3.902132 3.852649 2.608959 1.516482 7.083070 7.118509 2.535123 0.000000 7.536111 6.882118 1.414660 1.256655 4.963867 3.822506 6.296080 5.179483 2.494298 4.302534 1.487515 2.534781 6.938734 5.324178 3.796462 3.045263 0.000000 3.795845 3.824224 6.740225 7.529497 2.124230 2.711690 1.109893 3.347789 4.090987 2.677472 5.080218 5.088776 2.151624 4.029119 4.015607 6.476515 6.467797 0.000000 2.948813 2.974917 6.967517 8.225108 2.099412 3.373892 1.102471 2.563354 4.552374 3.956288 5.825523 6.202922 2.168539 3.310203 5.356803 7.687772 7.040496 1.763076 0.000000 3.811119 3.796174 4.088304 5.891994 2.124298 2.709310 3.344170 1.109734 2.666586 4.096133 4.007643 5.078360 4.018696 2.151180 5.053893 6.510084 4.651883 4.205367 3.548610 0.000000 2.966510 2.948280 5.756255 7.474164 2.100025 3.373533 2.561293 1.102519 3.944812 4.562608 5.358252 6.199055 3.303383 2.168902 5.810261 7.703707 6.223790 3.548864 2.255212 1.763735 0.000000 5.387756 4.568156 2.242164 3.889534 2.738576 2.195569 4.201337 2.579831 1.090431 3.433898 2.143069 3.444474 5.020230 2.860511 3.879102 4.750362 2.633566 4.655244 4.734263 2.089804 3.623134 0.000000 4.588335 5.398981 6.062765 6.256442 2.748873 2.202422 2.592938 4.212133 3.434136 1.093769 3.908601 3.449471 2.881385 5.030119 2.150195 4.685067 5.395743 2.097175 3.634295 4.662162 4.745728 4.369106 0.000000 2.423735 5.728103 6.803928 7.432875 2.776474 3.055415 2.211165 3.899009 4.266145 2.894914 5.101842 5.033960 1.099336 5.238728 4.015736 6.329437 6.449199 2.617909 3.102922 4.205352 3.934178 4.865662 2.440912 0.000000 2.427634 5.502052 8.185101 8.987830 3.476097 4.226746 2.193988 4.425291 5.574767 4.121205 6.566546 6.518919 1.101441 5.587754 5.377674 7.846247 7.941029 2.452868 2.542991 5.049386 4.116824 6.066392 3.370200 1.813312 0.000000 5.723529 2.425820 4.044529 5.745914 2.775415 3.053376 3.904554 2.210932 2.880833 4.273622 4.006664 5.029153 5.240636 1.099008 5.081271 6.372572 4.568249 4.218287 3.941417 2.617215 3.103238 2.418218 4.874114 5.545972 6.083114 0.000000 5.493429 2.428949 4.924701 6.977078 3.475589 4.224767 4.428586 2.193673 4.107548 5.582921 5.364624 6.511227 5.585429 1.101185 6.544223 7.892922 5.770498 5.058713 4.123142 2.453647 2.543897 3.352017 6.076165 6.078582 6.409185 1.812333 0.000000 6.663462 7.237242 5.827004 5.095645 4.635284 3.449376 4.944508 5.937779 3.886218 2.156072 3.413571 2.165219 5.150185 6.573473 1.096385 2.709824 4.690793 4.469517 5.990288 6.080096 6.709317 4.975479 2.443455 4.407139 5.666101 6.074589 7.562170 0.000000 8.992021 8.383147 4.393053 2.592264 6.354131 4.967131 7.292475 7.132041 4.283267 4.522098 2.946125 2.183214 7.847514 7.297727 3.283244 1.104443 3.030700 7.020511 8.206974 6.934994 8.167678 5.011927 5.384168 7.182689 8.619771 6.432042 8.027431 3.493929 0.000000 8.488190 8.729876 5.517028 3.928904 6.271769 4.892320 6.928896 7.322860 4.644236 4.008376 3.498251 2.160719 7.202049 7.780297 2.601913 1.103948 4.125793 6.570253 7.952197 7.209271 8.244807 5.592911 4.631812 6.397864 7.844163 7.072041 8.634295 2.306082 1.794551 0.000000 8.470123 8.903394 4.419594 2.587339 6.351981 4.965702 7.284918 7.132881 4.286182 4.518109 2.950153 2.182730 7.525295 7.622120 3.279777 1.104256 3.041589 7.187025 8.281212 6.754797 8.085137 5.017265 5.379071 6.699712 8.340391 6.926844 8.309089 3.488354 1.757304 1.795124 0.000000 8.349288 7.262834 0.994559 2.345526 5.933043 5.117576 7.382984 5.655389 3.696862 5.942773 3.261248 4.481567 8.104277 5.539061 5.669765 4.929649 1.961217 7.731248 7.932494 4.939613 6.628709 3.206571 7.022039 7.759918 9.165123 4.849238 5.612852 6.618797 4.741839 6.028968 4.766434 0.000000 C12H15Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:16,15,10,13,14,7,8,9,12,6,11,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s9;s11;s1s7;s2s8;s10s12;s12;s3s4s11;s7;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4689571 0.2054722 0.1723200 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= 9870 NPrTT= 48605 LenC2= 8673 LenP2D= 27519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.87D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.28431249156 -1590.27072038763 0.013592103932 -1590.44603860148 -0.175318213845 -1589.85502953634 0.591009065142 -1590.52128788605 -0.666258349718 -1590.57399325057 -0.052705364514 -1590.57623285607 -0.002239605501 -1590.57641948474 -0.000186628667 -1590.57645029843 -0.000030813694 -1590.57645624814 -0.000005949711 -1590.57667013043 -0.000213882288 -1590.57667016933 -0.000000038901 -1590.57667039371 -0.000000224377 -1590.57667074950 -0.000000355796 -1590.57667079945 -0.000000049946 -1590.57667080177 -0.000000002318 -1590.57667080189 -0.000000000125 -1590.57667080186 0.000000000035 -1590.57667080187 -0.000000000014 -1590.57667080 19 1.584694571959e+03 -6.587274076570e+03 1.993253790602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753364. 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= 23436 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= 1.05D-14 1.01D-09 XBig12= 4.46D+02 1.13D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 1.94D+02 3.14D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 7.27D-01 1.03D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 8.49D-04 2.85D-03. 72 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 1.54D-07 3.04D-05. 8 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 8.38D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 1.48D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.189 4.393 146.473 -2.747 29.424 131.634 402.786 14.026 254.651 -8.664 83.094 251.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2159.800S 2017-07-21T12:04:25.000+02:00 -100.69412 -100.69213 -18.80751 -18.76375 -14.03432 -10.03671 -9.96674 -9.96407 -9.96000 -9.95708 -9.95498 -9.93039 -9.92273 -9.91647 -9.91235 -9.91190 -9.88486 -9.17280 -9.17081 -6.99844 -6.99641 -6.98512 -6.98472 -6.98316 -6.98276 -1.01271 -0.93100 -0.88582 -0.78993 -0.78026 -0.76902 -0.71165 -0.70718 -0.69516 -0.66024 -0.62703 -0.59950 -0.58136 -0.57107 -0.55283 -0.51150 -0.48779 -0.47292 -0.44765 -0.43570 -0.42458 -0.41964 -0.41373 -0.40804 -0.40017 -0.39941 -0.39315 -0.38040 -0.37394 -0.36419 -0.36068 -0.34510 -0.34297 -0.33718 -0.33502 -0.32500 -0.32042 -0.31046 -0.27414 -0.26921 -0.26313 -0.25936 -0.25748 -0.25241 -0.23804 -0.22949 -0.17739 -0.08917 -0.03887 -0.03584 -0.02952 0.00465 0.03954 0.06989 0.08001 0.08292 0.09140 0.09857 0.10717 0.10982 0.11153 0.11482 0.12106 0.13181 0.14404 0.14927 0.15157 0.16107 0.16817 0.17272 0.17997 0.18416 0.19326 0.20723 0.21602 0.22749 0.23141 0.23934 0.24497 0.24797 0.25837 0.26719 0.27498 0.27855 0.29327 0.30412 0.30664 0.31560 0.31997 0.32487 0.33025 0.33394 0.34978 0.35915 0.36299 0.37651 0.38276 0.39733 0.39876 0.41110 0.41653 0.42866 0.42959 0.44057 0.45430 0.45681 0.46189 0.46912 0.48725 0.48879 0.52874 0.54218 0.55694 0.57571 0.59373 0.60500 0.61594 0.63211 0.64095 0.64961 0.66299 0.69018 0.69861 0.70776 0.73281 0.73595 0.75484 0.77085 0.77824 0.78771 0.79417 0.80251 0.82908 0.86342 0.88841 0.88927 0.90065 0.91478 0.92293 0.94325 0.95403 0.96538 0.98206 1.00398 1.07941 1.09358 1.09469 1.10279 1.10717 1.10916 1.11507 1.12747 1.13128 1.14369 1.16613 1.17792 1.20115 1.21476 1.28067 1.33985 1.37443 1.44009 1.47916 1.55178 1.63266 1.74404 5.89951 5.90130 5.90732 5.91648 5.93389 5.93506 8.62959 8.68382 22.27840 22.46914 22.47879 22.50748 22.57566 22.58788 22.59097 22.61513 22.64576 22.68588 22.73209 22.79408 31.55240 41.46813 41.55472 217.49983 217.55997 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 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 -0.063702 -0.068798 -0.456817 -0.251658 -0.142025 0.497080 -0.415190 -0.421832 -0.492948 -0.371090 0.116467 0.372176 -0.556171 -0.553913 -0.444895 -0.786781 0.086129 0.233235 0.275282 0.241214 0.273875 0.278551 0.225683 0.287907 0.263237 0.294248 0.264348 0.231617 0.244457 0.211634 0.246169 0.382510 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 -0.063702 -0.068798 -0.074307 -0.251658 -0.142025 0.497080 0.093326 0.093257 -0.214397 -0.145407 0.116467 0.372176 -0.005027 0.004683 -0.213278 -0.084522 0.086129 0.00000 4.28715777e-01 -2.24357116e-01 -1.96739422e-01 2.25188969e+02 4.39335277e+00 1.46473464e+02 -2.74678092e+00 2.94241509e+01 1.31634077e+02 -8.4026 -5.1932 -4.3713 0.0009 0.0014 0.0021 24.8623 32.7082 45.0688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6308 32.5690 45.0480 50.1211 64.3486 84.5528 92.4281 126.7342 152.6440 165.9820 168.7914 191.1049 228.6981 287.5345 327.3982 349.8644 367.2220 377.9949 395.6669 427.9979 438.3236 494.3863 513.3741 531.4630 557.3212 599.1228 600.7046 604.8999 619.0732 665.3433 696.2177 740.2570 755.4940 811.4514 813.8340 869.1331 894.4691 909.5199 919.9840 944.7776 948.5572 986.6240 1003.9863 1005.7752 1035.7658 1042.7410 1050.1847 1117.3625 1160.2642 1172.2247 1181.2159 1185.8196 1229.1256 1237.9464 1263.4485 1291.9016 1292.9739 1307.8676 1311.8021 1351.7802 1361.3527 1372.6092 1390.9213 1407.3511 1422.8913 1439.3643 1440.3470 1454.8732 1463.0088 1465.4988 1491.0568 1512.4935 1560.6107 1620.8288 1644.2199 2969.7168 2974.6317 2987.0404 3053.3223 3056.8518 3070.3636 3072.5603 3079.0295 3085.6583 3127.2017 3141.7935 3146.2417 3160.9564 3194.2986 3531.3318 9.6335 9.4541 9.5032 8.0726 6.6487 5.6479 3.5420 3.2940 3.4599 2.9637 1.2795 4.5858 6.3087 3.6048 3.7536 3.5091 3.4288 4.0334 3.9415 3.0762 3.1119 3.4280 2.2109 2.7909 2.6306 1.5459 4.0916 4.3211 4.5346 4.3755 3.1129 4.8394 4.8055 1.7318 2.5369 1.8320 1.5576 2.9883 1.8505 1.5121 1.8883 3.6247 1.6094 1.8177 3.0590 1.5367 1.6898 1.8682 1.1482 1.6094 1.5968 1.4244 2.3184 1.4419 1.5310 1.5544 1.3881 1.2223 1.7634 1.3815 1.4825 2.8025 2.1936 1.2210 3.1876 1.0983 1.1317 1.0454 1.1035 1.1552 1.1977 2.8077 5.9805 6.6941 7.5634 1.0691 1.0692 1.0364 1.0580 1.0585 1.0962 1.0926 1.0922 1.1010 1.0884 1.1101 1.1100 1.0938 1.0900 1.0641 0.0034 0.0059 0.0114 0.0119 0.0162 0.0238 0.0178 0.0312 0.0475 0.0481 0.0215 0.0987 0.1944 0.1756 0.2371 0.2531 0.2724 0.3395 0.3636 0.3320 0.3523 0.4937 0.3433 0.4644 0.4814 0.3269 0.8699 0.9316 1.0239 1.1412 0.8890 1.5624 1.6160 0.6719 0.9900 0.8154 0.7342 1.4565 0.9228 0.7952 1.0010 2.0789 0.9558 1.0833 1.9335 0.9844 1.0980 1.3743 0.9107 1.3029 1.3127 1.1801 2.0636 1.3019 1.4399 1.5285 1.3673 1.2318 1.7879 1.4873 1.6188 3.1109 2.5005 1.4249 3.8024 1.3407 1.3833 1.3037 1.3915 1.4618 1.5688 3.7843 8.5818 10.3614 12.0472 5.5552 5.5742 5.4482 5.8116 5.8276 6.0887 6.0771 6.1010 6.1763 6.2713 6.4561 6.4740 6.4392 6.5526 7.8181 0.6449 0.4410 0.7266 0.7865 5.6279 3.4342 2.4496 2.2833 0.5003 1.8865 0.6969 1.8721 1.7150 5.8994 1.1366 1.2193 2.0065 4.2006 0.9338 7.2151 12.8814 19.8261 2.8682 6.0547 33.2804 101.2838 19.7273 31.7479 37.3723 2.4154 9.4050 1.7797 18.8324 25.4614 15.0771 0.4498 19.7833 25.1318 48.7100 1.2715 6.4920 209.7227 8.2515 4.9901 13.9184 8.1469 1.4584 152.4539 7.7672 7.6349 2.7543 67.1674 23.6612 41.1127 8.7437 17.8003 6.7923 45.6703 29.3943 45.0999 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