Gaussian 09 GINC-KIMIK2024 CBGUSER 000167329 EM64L-G09RevD.01 9-Sep-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 297.0752999999998 1 1 AuxInfo=1/0/N:13,14,18,19,16,17,9,10,20,15,12,11,7,8,2,1,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:32ClClONN2N1C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s3s7;s7;s8;s5s10;s1s9s11;s4;s4;s3;s15;s15;s16;s17;s2s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19780.inp" -scrdir="/scratch/" chk=000167329.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 000167329 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 7 7 8 9 9 10 10 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 12 20 8 15 7 13 14 6 11 8 9 10 12 21 11 22 12 23 24 25 26 27 28 16 17 18 29 19 30 20 31 20 32 1.7259 1.721 1.3629 1.3838 1.412 1.4486 1.4486 1.0901 1.3821 1.3949 1.3949 1.3949 1.3948 1.0879 1.3949 1.0875 1.3948 1.0949 1.0954 1.0956 1.0958 1.0946 1.0955 1.3835 1.3837 1.3949 1.0857 1.3948 1.0859 1.3949 1.087 1.3947 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 13 4 4 8 3 3 7 7 7 12 8 8 11 5 5 10 1 1 9 4 4 4 23 23 24 4 4 4 26 26 27 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 2 2 18 3 4 4 4 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 15 13 14 14 8 9 9 7 10 10 12 21 21 11 22 22 10 12 12 9 11 11 23 24 25 24 25 25 26 27 28 27 28 28 16 17 17 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 117.629 120.3633 120.3697 119.2639 120.581 119.4179 120.0011 120.9041 119.103 119.9929 120.0011 120.0645 119.9333 120.0072 120.4913 119.4981 118.7499 121.2547 119.9954 118.8777 121.1199 120.0024 110.6502 111.2068 111.0238 107.8603 108.6713 107.2954 111.6935 110.5837 110.6853 108.6795 107.1385 107.9161 119.1884 119.1924 121.6192 119.1907 122.28 118.5189 119.1935 120.8802 119.9263 119.997 119.205 120.7974 119.997 119.1869 120.816 119.9959 120.0014 120.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 6 6 5 5 11 11 2 2 -1 -2 179.9869 estimate D2E/DX2|estimate D2E/DX2 180.0001 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 15 15 8 8 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 4 4 9 9 4 4 8 8 3 3 7 7 7 7 21 21 8 8 22 22 5 5 10 10 3 3 17 17 3 3 16 16 15 15 29 29 15 15 30 30 16 16 31 31 17 17 32 32 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 15 15 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 10 16 17 8 9 8 9 23 24 25 23 24 25 26 27 28 26 27 28 3 10 3 10 12 21 12 21 11 22 11 22 1 11 1 11 5 12 5 12 1 9 1 9 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 2 19 2 19 2 18 2 18 119.9953 -59.9983 -44.9946 135.069 -119.9968 60.0026 59.353 -120.6475 -78.139 162.0067 42.6159 102.504 -17.3503 -136.7411 26.8834 -94.2875 146.1716 -153.7597 85.0694 -34.4714 0.0038 179.9973 -179.9957 -0.0021 179.9893 0.3739 -0.0112 -179.6266 -180.0 -0.6843 0.0064 179.3221 -179.9949 0.0204 -0.379 179.6362 179.9928 0.0028 0.6703 -179.3197 0.0097 179.9941 179.9995 -0.0161 -179.9388 -1.1313 -0.004 178.8034 179.9347 -0.069 -0.0001 179.9962 0.0104 179.7403 -178.8422 0.8878 -0.0021 -179.9883 -179.9985 0.0154 179.943 -0.0127 0.2174 -179.7383 -179.9472 0.0085 0.0387 179.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 165 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9972 LenP2D= 31783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00132 0.00141 0.01197 0.01380 0.01439 0.01809 0.02105 0.02139 0.02151 0.02156 0.02157 0.02158 0.02159 0.02163 0.02169 0.02174 0.02192 0.02199 0.02227 0.02246 0.02265 0.02306 0.02833 0.07379 0.07522 0.07643 0.07859 0.07899 0.10937 0.15474 0.15756 0.15866 0.15962 0.15982 0.15998 0.16007 0.16033 0.16076 0.16144 0.16194 0.17057 0.21447 0.21902 0.22650 0.22882 0.23334 0.23730 0.23970 0.24601 0.24821 0.25012 0.25035 0.25425 0.25973 0.29257 0.31876 0.32916 0.34130 0.34152 0.34204 0.34242 0.34289 0.34422 0.35157 0.35168 0.35185 0.35210 0.35289 0.35340 0.38053 0.38367 0.41151 0.41405 0.42555 0.42845 0.43778 0.44518 0.45268 0.46106 0.46459 0.46553 0.46947 0.47895 0.48522 0.49477 0.53293 0.54277 1.01123 1.44034 RFO step: Lambda=-1.17011293D-09. 1 2 0.00013841 0.00000001 0.00000005 0.00000005 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 3.39245 3.41684 2.63841 2.72937 2.58608 2.81301 2.81291 2.21067 2.55844 2.77840 2.73795 2.62617 2.61443 2.05971 2.71089 2.06620 2.71227 2.08957 2.07681 2.08477 2.06399 2.08769 2.08816 2.66150 2.66224 2.67010 2.06736 2.66980 2.06770 2.66758 2.06620 2.66784 2.06619 2.09122 2.09030 2.22097 1.97027 2.18815 2.06890 2.02604 2.04739 2.12066 2.11483 2.14447 2.08915 2.04929 2.10509 2.08789 2.09011 2.09524 2.10137 2.08657 2.10438 2.08942 2.08933 1.94460 1.89169 1.93968 1.88675 1.91321 1.88608 1.94642 1.90756 1.89116 1.90733 1.91639 1.89421 2.06834 2.07439 2.13714 2.07236 2.10516 2.10549 2.07207 2.10660 2.10434 2.07932 2.10210 2.10173 2.07953 2.10235 2.10126 2.07904 2.07822 2.12591 3.13495 3.14063 3.11247 -0.00296 -1.64766 1.57922 -3.02665 0.09980 0.18104 -2.97569 -1.21622 2.99312 0.92301 1.86827 -0.20557 -2.27568 0.02148 -2.08934 2.13271 -3.05784 1.11453 -0.94661 0.01826 3.13378 -3.10852 0.00700 -3.13726 0.03022 -0.00941 -3.12511 3.11360 -0.01300 -0.00082 -3.12742 -3.12543 0.00543 -0.00917 3.12169 3.14112 -0.00355 -0.01548 3.12303 -0.01242 3.13982 3.13227 0.00132 -3.06081 0.06041 -0.00775 3.11347 3.06034 -0.06111 0.00758 -3.11387 0.00033 3.13271 -3.12089 0.01149 0.00001 -3.13166 3.12149 -0.01018 3.14075 0.00717 0.00837 -3.12521 -3.14093 -0.00735 -0.00926 3.12433 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 3.39243 3.41684 2.63843 2.72935 2.58609 2.81298 2.81290 2.21068 2.55843 2.77839 2.73794 2.62617 2.61443 2.05971 2.71090 2.06620 2.71227 2.08957 2.07681 2.08477 2.06399 2.08769 2.08816 2.66151 2.66223 2.67009 2.06736 2.66980 2.06770 2.66758 2.06620 2.66783 2.06619 2.09122 2.09030 2.22096 1.97028 2.18813 2.06891 2.02605 2.04739 2.12066 2.11483 2.14447 2.08916 2.04929 2.10509 2.08791 2.09009 2.09524 2.10138 2.08656 2.10438 2.08942 2.08934 1.94461 1.89169 1.93970 1.88674 1.91321 1.88606 1.94643 1.90756 1.89118 1.90733 1.91636 1.89421 2.06834 2.07439 2.13713 2.07236 2.10515 2.10550 2.07208 2.10660 2.10433 2.07932 2.10211 2.10171 2.07953 2.10234 2.10127 2.07902 2.07822 2.12591 3.13495 3.14062 3.11249 -0.00295 -1.64769 1.57921 -3.02681 0.09967 0.18090 -2.97581 -1.21601 2.99334 0.92324 1.86848 -0.20536 -2.27546 0.02146 -2.08937 2.13267 -3.05785 1.11451 -0.94664 0.01839 3.13393 -3.10841 0.00712 -3.13738 0.03007 -0.00951 -3.12524 3.11356 -0.01304 -0.00088 -3.12747 -3.12543 0.00545 -0.00915 3.12173 3.14108 -0.00359 -0.01553 3.12299 -0.01233 3.13988 3.13234 0.00137 -3.06082 0.06040 -0.00777 3.11345 3.06036 -0.06110 0.00760 -3.11386 0.00032 3.13270 -3.12089 0.01149 0.00000 -3.13166 3.12149 -0.01017 3.14077 0.00719 0.00839 -3.12519 -3.14094 -0.00736 -0.00928 3.12430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000813 0.000138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.887093e-09 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 3 4 4 4 5 5 7 7 8 9 9 10 10 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 12 20 8 15 7 13 14 6 11 8 9 10 12 21 11 22 12 23 24 25 26 27 28 16 17 18 29 19 30 20 31 20 32 1.7952 1.8081 1.3962 1.4443 1.3685 1.4886 1.4885 1.1698 1.3539 1.4703 1.4489 1.3897 1.3835 1.09 1.4345 1.0934 1.4353 1.1058 1.099 1.1032 1.0922 1.1048 1.105 1.4084 1.4088 1.413 1.094 1.4128 1.0942 1.4116 1.0934 1.4118 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 13 4 4 8 3 3 7 7 7 12 8 8 11 5 5 10 1 1 9 4 4 4 23 23 24 4 4 4 26 26 27 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 2 2 18 3 4 4 4 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 15 13 14 14 8 9 9 7 10 10 12 21 21 11 22 22 10 12 12 9 11 11 23 24 25 24 25 25 26 27 28 27 28 28 16 17 17 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 119.8178 119.7655 127.2522 112.8884 125.3716 118.5394 116.0837 117.3067 121.5049 121.171 122.8691 119.6993 117.4158 120.6127 119.6274 119.7544 120.0485 120.3998 119.5515 120.5723 119.7149 119.71 111.4173 108.3856 111.1354 108.1027 109.6191 108.0644 111.5219 109.2951 108.3555 109.2818 109.8011 108.5302 118.507 118.854 122.4489 118.7374 120.6167 120.6355 118.7209 120.6991 120.5698 119.1362 120.4416 120.42 119.1484 120.4556 120.3936 119.1199 119.073 121.8055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 6 5 11 2 -1 179.6193 -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 15 15 8 8 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 4 4 9 9 4 4 8 8 3 3 7 7 7 7 21 21 8 8 22 22 5 5 10 10 3 3 17 17 3 3 16 16 15 15 29 29 15 15 30 30 16 16 31 31 17 17 32 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 15 15 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 10 16 17 8 9 8 9 23 24 25 23 24 25 26 27 28 26 27 28 3 10 3 10 12 21 12 21 11 22 11 22 1 11 1 11 5 12 5 12 1 9 1 9 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 2 19 2 19 2 18 2 178.3312 -0.1695 -94.4041 90.4829 -173.4144 5.7183 10.3728 -170.4946 -69.6843 171.4932 52.8848 107.0442 -11.7783 -130.3868 1.2306 -119.7102 122.1952 -175.2013 63.858 -54.2366 1.0464 179.5525 -178.1052 0.4009 -179.7516 1.7316 -0.5391 -179.0558 178.3962 -0.7451 -0.0469 -179.1882 -179.074 0.311 -0.5255 178.8596 179.9729 -0.2036 -0.8868 178.9366 -0.7113 179.8983 179.4658 0.0755 -175.3714 3.4612 -0.4441 178.3885 175.3447 -3.5013 0.4343 -178.4117 0.0188 179.4909 -178.8136 0.6584 0.0005 -179.4307 178.848 -0.5832 179.952 0.411 0.4798 -179.0611 -179.962 -0.4209 -0.5305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.0752999999998 AuxInfo=1/0/N:13,14,18,19,16,17,9,10,20,15,12,11,7,8,2,1,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:32ClClONN2N1C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s3s7;s7;s8;s5s10;s1s9s11;s4;s4;s3;s15;s15;s16;s17;s2s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.044880 0.000000 5.878405 5.871935 0.000000 5.111986 7.919411 2.813597 0.000000 3.018505 8.165454 4.767091 5.583572 0.000000 3.625865 8.633383 5.728572 6.673560 1.090078 0.000000 3.994379 7.601962 2.399177 1.411967 4.171609 5.261593 0.000000 4.515516 6.615881 1.362925 2.437892 3.668356 4.707524 1.394871 0.000000 2.692497 8.542503 3.667341 2.423674 3.688073 4.735158 1.394901 2.416027 0.000000 4.014710 6.703370 2.377517 3.711213 2.389625 3.372528 2.415908 1.394879 2.789634 0.000000 2.722669 7.753725 3.653223 4.201667 1.382082 2.472160 2.789748 2.416076 2.415936 1.394865 0.000000 1.725939 8.610520 4.152593 3.701885 2.419959 3.411144 2.415965 2.789782 1.394800 2.415906 1.394849 0.000000 5.577430 8.135710 3.894400 1.448598 6.437123 7.510589 2.481910 3.556631 3.086297 4.743844 5.086258 4.402304 0.000000 6.168105 8.390922 3.018840 1.448564 6.439598 7.510579 2.481961 3.101476 3.548577 4.417047 5.093397 4.741588 2.499659 0.000000 6.630983 4.488089 1.383847 3.824042 5.182623 6.035088 3.436143 2.349875 4.611227 2.948453 4.260273 4.943169 4.580940 4.165666 0.000000 6.523153 4.000076 2.386758 3.996775 5.311608 6.147493 3.627913 2.844925 4.624975 3.354719 4.413987 4.954980 4.349004 4.702716 1.383529 0.000000 7.763816 3.999959 2.386950 5.050497 5.936904 6.654396 4.695906 3.496113 5.870050 3.847169 5.216007 6.085640 5.867148 5.130049 1.383696 2.415797 0.000000 7.603230 2.703302 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0.06080 -0.00221 0.00733 -0.01048 -0.03395 -0.00734 -0.05111 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22398 0.97518 1.00896 1.10021 0.92540 1.78658 1.80178 1.79939 0.22799 0.22651 0.22718 0.72515 0.92097 0.88510 0.57132 0.86511 0.85558 0.74383 1.22402 0.97461 1.00966 1.09295 0.92402 1.78841 1.79943 1.80070 0.22787 0.22749 0.22683 0.74808 0.88232 0.90477 0.62261 0.88258 0.86958 1.13212 0.85954 0.93027 0.89889 0.97255 1.27944 1.25011 0.12649 0.41716 0.40782 1.15906 0.83122 0.80683 0.72581 1.19851 0.94060 0.95627 0.41615 0.06610 0.07280 1.15946 0.83043 0.89743 0.48590 0.98099 1.05500 1.00895 0.28806 0.00932 0.28901 1.16057 0.82925 0.97608 0.84896 0.75740 1.03488 0.86120 0.11068 0.11333 0.14477 1.17435 0.81387 0.76779 0.33727 0.91334 0.85405 0.82781 -0.11849 -0.10674 0.14166 1.17433 0.81382 0.77313 0.27881 0.81601 0.93148 0.83516 0.01650 -0.00098 0.12308 1.17431 0.81394 0.75238 0.54831 0.90381 0.91277 0.82813 0.10582 0.07494 0.18682 1.17427 0.81395 0.75197 0.57904 0.89029 0.94651 0.81597 0.11407 0.19790 0.20631 1.17414 0.81405 0.76058 0.19118 0.96592 0.74304 0.95750 -0.33663 -0.03893 0.05158 1.17431 0.81387 0.74132 0.74979 0.82368 0.94393 0.84378 -0.01491 0.26168 0.19069 1.17421 0.81436 0.73616 0.70890 0.96722 0.93671 0.80802 0.20411 0.19628 0.09652 1.17421 0.81437 0.73631 0.70837 0.97642 0.90627 0.82856 0.21348 0.16719 0.11943 1.17435 0.81396 0.77439 0.27035 0.80100 0.83944 0.94167 -0.02937 0.15303 -0.09866 1.17429 0.81404 0.75242 0.49700 0.92258 0.81977 0.91740 0.14262 0.23243 0.06707 1.17431 0.81408 0.75245 0.53021 0.89748 0.79739 0.95585 0.04793 0.20481 0.19315 1.17435 0.81405 0.75408 0.51633 0.88374 0.78844 0.95837 -0.03762 0.16996 0.14851 1.17436 0.81407 0.75616 0.51065 0.91806 0.79096 0.92000 0.11647 0.18757 -0.03773 1.17435 0.81400 0.75303 0.62333 0.83544 0.82950 0.94125 0.00279 0.20060 0.02815 0.50601 0.19051 0.50586 0.18633 0.51425 0.23593 0.50911 0.22076 0.51406 0.23902 0.51289 0.23819 0.51158 0.21430 0.51054 0.23117 0.51768 0.23408 0.51254 0.20792 0.51326 0.21549 0.51222 0.21076 6.2576 -0.6788 -0.1716 6.2966 -101.0678 -92.8464 -115.4087 1.1226 5.4481 -5.7954 2.0398 10.2612 -12.3011 1.1226 5.4481 -5.7954 78.8705 -73.9699 -48.4365 69.5678 14.9379 -26.7068 -2.2545 -11.5424 -16.8566 -1.3394 -6832.4749 -2133.5677 -751.2872 137.4312 182.3865 87.8212 -66.8521 27.5484 -52.9981 -1522.3719 -1232.2825 -505.1710 -40.4981 15.2086 19.0281 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 0 297.0752999999998 AuxInfo=1/0/N:13,14,18,19,16,17,9,10,20,15,12,11,7,8,2,1,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:32ClClONN2N1C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s3s7;s7;s8;s5s10;s1s9s11;s4;s4;s3;s15;s15;s16;s17;s2s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.662898 0.000000 6.041129 6.027045 0.000000 5.181858 8.929452 2.905719 0.000000 3.035613 8.010160 4.846190 5.601497 0.000000 3.660777 8.305305 5.881733 6.771302 1.169835 0.000000 4.139518 8.312656 2.448355 1.368496 4.235185 5.404991 0.000000 4.645619 6.886473 1.396188 2.522680 3.682442 4.796736 1.470264 0.000000 2.768270 9.288767 3.742987 2.422098 3.672567 4.793612 1.448860 2.476713 0.000000 4.132364 6.644833 2.430747 3.768778 2.415758 3.468885 2.491609 1.389712 2.828850 0.000000 2.799490 7.865425 3.741790 4.247823 1.353866 2.523687 2.881320 2.453490 2.437690 1.434541 0.000000 1.795205 9.117929 4.245937 3.705694 2.420655 3.480543 2.487774 2.850599 1.383496 2.479697 1.435274 0.000000 5.258263 10.408677 4.387277 1.488578 6.414908 7.561658 2.472105 3.865005 2.802705 4.956052 5.103353 4.182086 0.000000 6.608419 8.508078 2.797918 1.488529 6.657663 7.814118 2.560204 3.128103 3.843250 4.512604 5.324768 5.036697 2.480966 0.000000 6.897737 4.585528 1.444318 4.349875 5.084789 5.940885 3.785170 2.457808 4.933855 2.841413 4.275611 5.143063 5.829815 4.112002 0.000000 7.511387 4.098095 2.451806 5.159555 5.546823 6.295584 4.613494 3.336119 5.689318 3.536434 4.883315 5.816664 6.574339 4.925883 1.408405 0.000000 7.491622 4.097687 2.456544 5.191453 5.486699 6.226216 4.618912 3.310369 5.693990 3.478691 4.838908 5.800093 6.669699 4.866284 1.408795 2.469309 0.000000 8.615099 2.783184 3.740670 6.541489 6.324297 6.887523 5.965870 4.616362 6.991585 4.588264 5.890967 6.980511 7.972734 6.228300 2.427681 1.412957 2.844090 0.000000 8.597847 2.782642 3.743554 6.566452 6.271698 6.824296 5.969894 4.597651 6.995263 4.543871 5.854203 6.966651 8.051282 6.181068 2.427671 2.843843 1.412797 2.467056 0.000000 9.088357 1.808113 4.219325 7.122795 6.635499 7.118082 6.517658 5.107129 7.538821 4.990221 6.297068 7.467187 8.602356 6.744774 2.777415 2.435441 2.435574 1.411621 1.411758 0.000000 2.857557 10.340549 4.639641 2.655204 4.536585 5.593562 2.202727 3.476383 1.089954 3.918470 3.412442 2.119130 2.411657 4.132205 5.916659 6.668353 6.678459 8.003541 8.011828 8.575763 0.000000 4.992539 5.677367 2.670681 4.667009 2.664467 3.463453 3.481333 2.151543 3.922077 1.093386 2.193228 3.469788 5.947025 5.189044 2.477898 3.023921 2.940100 3.822594 3.756657 4.113285 5.011647 0.000000 5.039305 10.946826 4.946268 2.154217 6.484695 7.599307 2.869773 4.289363 2.871476 5.254131 5.228290 4.178092 1.105750 3.142455 6.374954 7.266996 7.045670 8.639510 8.454177 9.142493 2.264641 6.281280 0.000000 6.346721 10.807424 4.872717 2.110842 7.446604 8.602412 3.357477 4.622903 3.881784 5.830792 6.117495 5.262493 1.098999 2.448725 6.292362 6.987035 7.136382 8.369087 8.493839 9.018685 3.497219 6.759103 1.784845 0.000000 4.878279 10.761514 4.820679 2.148771 6.275064 7.383854 2.752804 4.141818 2.720600 5.069780 5.030185 3.995802 1.103211 3.293290 6.222657 6.796657 7.197305 8.208563 8.542778 8.966058 2.179703 6.089047 1.805254 1.782354 0.000000 6.836485 7.459200 1.993301 2.145114 6.394362 7.511692 2.718679 2.732213 4.142331 4.082188 5.126973 5.136959 3.432490 1.092214 3.156309 4.051262 3.839517 5.283897 5.123239 5.710445 4.669313 4.569620 4.024766 3.530483 4.176002 0.000000 7.220240 8.830692 3.376850 2.126731 7.330286 8.482539 3.254621 3.815857 4.473114 5.186922 6.003662 5.689352 2.761359 1.104759 4.589635 5.134050 5.505826 6.428906 6.729006 7.107658 4.677180 5.827201 3.642944 2.412695 3.363233 1.791737 0.000000 7.085682 9.182897 3.642492 2.114880 7.337870 8.490760 3.256618 3.934373 4.382004 5.276918 6.010420 5.619036 2.670947 1.105007 4.896323 5.839608 5.422822 7.080196 6.740623 7.450516 4.507975 5.968988 3.028079 2.428647 3.682710 1.797683 1.793729 0.000000 7.351680 4.966751 2.675860 4.941322 5.648439 6.438939 4.469360 3.396815 5.499438 3.702147 4.919277 5.700716 6.246349 4.795196 2.179421 1.094002 3.455973 2.183727 3.937594 3.433754 6.410672 3.405416 7.051435 6.625477 6.326833 4.092566 4.812061 5.812330 0.000000 7.316806 4.965537 2.684879 5.001269 5.544363 6.319123 4.480503 3.353329 5.509076 3.605231 4.842005 5.671763 6.423439 4.688158 2.180796 3.456655 1.094181 3.938041 2.183033 3.433610 6.430344 3.273986 6.645039 6.901747 7.066122 3.716848 5.490334 5.052082 4.353067 0.000000 9.259603 2.915531 4.628099 7.301387 6.949121 7.434730 6.746479 5.450028 7.726557 5.377877 6.596837 7.683276 8.681301 6.998754 3.425352 2.181154 3.937373 1.093388 3.454108 2.179719 8.720609 4.616484 9.419473 9.046543 8.824294 6.110716 7.067499 7.903568 2.524432 5.031281 0.000000 9.232035 2.914082 4.632474 7.341132 6.865321 7.332004 6.753214 5.422531 7.733008 5.311610 6.539579 7.661746 8.808582 6.924656 3.425521 3.937107 2.181153 3.453892 1.093381 2.179555 8.734587 4.520650 9.118459 9.249595 9.367493 5.864557 7.544211 7.361432 5.030812 2.523505 4.351189 0.000000 0.4196575 0.1408601 0.1098992 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9817 LenP2D= 31011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.50D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1698.38944968177 -1698.29700053594 0.092449145830 -1698.26582065565 0.031179880287 -1696.75328738005 1.512533275600 -1696.75333281960 -0.000045439547 -1686.46268500077 10.290647818827 -1688.40056887518 -1.937883874413 -1697.92374680170 -9.523177926518 -1698.05609717435 -0.132350372649 -1698.69709254336 -0.640995369010 -1698.67742680931 0.019665734053 -1698.69509143103 -0.017664621717 -1698.72347043417 -0.028379003143 -1698.73000812403 -0.006537689860 -1698.73240908088 -0.002400956855 -1698.73255473688 -0.000145655996 -1698.73256071124 -0.000005974360 -1698.73256218356 -0.000001472323 -1698.73256236952 -0.000000185957 -1698.73256239191 -0.000000022392 -1698.73256239394 -0.000000002032 -1698.73256239469 -0.000000000748 -1698.73256239481 -0.000000000125 -1698.73256239476 0.000000000055 -1698.73256239 24 1.693990146697e+03 -7.374313509204e+03 2.283350938215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46192240e+00 -2.67054533e-01 -6.75183939e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.031479759 0.014206478 0.011609668 -0.034477127 0.015616487 0.015998961 0.010494972 -0.027433061 -0.023220703 0.002664804 0.019866308 -0.004520549 -0.037244106 -0.202430675 0.016902720 0.039533080 0.197409004 -0.014707118 -0.000501160 -0.049602955 0.005412302 0.000741667 0.031460579 -0.015186961 0.009830426 0.015550335 0.012035094 -0.018300590 0.000433168 -0.012279185 -0.001930445 0.024707333 -0.006033215 0.006038382 -0.026302345 0.010260084 0.009039338 -0.001925258 0.010714143 -0.012548932 -0.002059358 -0.011746598 -0.007297309 0.006590798 0.002481048 -0.002301999 0.000857573 0.019381167 -0.005513727 0.000851512 -0.015767449 0.002517766 -0.000637219 0.012807998 -0.007660094 0.001275026 -0.010247812 0.018099539 -0.007741589 -0.008352048 0.002710277 -0.001285465 0.001104884 -0.006077424 0.001028881 -0.000742703 0.006914395 -0.005085555 0.007978605 -0.001622190 -0.003093845 -0.003678525 -0.002003011 0.002991678 0.004261023 0.001173581 0.002914696 -0.002568813 -0.007797761 -0.002765036 -0.005646014 0.003259385 -0.004661048 0.003497679 0.005641962 -0.002072621 0.002297224 0.001806090 -0.001171892 -0.005166962 -0.002280807 0.000812154 0.004762372 -0.004388738 0.001695911 -0.001640317 0.202430675 0.031785896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1698.79382952858 -1698.79383605368 -0.000006525101 -1698.79383599474 0.000000058939 -1698.79383605687 -0.000000062126 -1698.79383606607 -0.000000009208 -1698.79383608004 -0.000000013968 -1698.79383608043 -0.000000000388 -1698.79383608049 -0.000000000056 -1698.79383608049 -0.000000000008 -1698.79383608 9 1.692423621447e+03 -7.277464179929e+03 2.236118042560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.861361 -100.799796 -18.953033 -14.318247 -14.289236 -14.212699 -10.149652 -10.141868 -10.141823 -10.139753 -10.097114 -10.085425 -10.078899 -10.077632 -10.072132 -10.058065 -10.040758 -10.040320 -10.035912 -10.035677 -9.339946 -9.278679 -7.166381 -7.151697 -7.151146 -7.104778 -7.090663 -7.090008 -1.216363 -1.135743 -1.042067 -1.002473 -0.939040 -0.925309 -0.911587 -0.874122 -0.843763 -0.824512 -0.810945 -0.802635 -0.787706 -0.739479 -0.730784 -0.688319 -0.686977 -0.663646 -0.640310 -0.629217 -0.614349 -0.611558 -0.580484 -0.573761 -0.567884 -0.565585 -0.556558 -0.555139 -0.550111 -0.540152 -0.525584 -0.518089 -0.516690 -0.506823 -0.501323 -0.498968 -0.490740 -0.480342 -0.468815 -0.456473 -0.446699 -0.438504 -0.432914 -0.422686 -0.419640 -0.392404 -0.371332 -0.362741 -0.357349 -0.339099 -0.328197 -0.280897 -0.271548 -0.198050 -0.173405 -0.170527 -0.163902 -0.163421 -0.109030 -0.096079 -0.063978 -0.061602 -0.053865 -0.044226 -0.038413 -0.031152 -0.011941 -0.006518 0.003933 0.005958 0.011169 0.015410 0.024263 0.026513 0.027541 0.042927 0.047156 0.054492 0.067614 0.076806 0.081068 0.089569 0.093583 0.100131 0.107265 0.116826 0.122671 0.127963 0.151450 0.155371 0.159180 0.166942 0.176035 0.180844 0.187332 0.190435 0.195740 0.200448 0.203711 0.206196 0.216800 0.223260 0.230843 0.234957 0.240401 0.243583 0.252681 0.259633 0.263117 0.264183 0.270109 0.277121 0.285217 0.290151 0.291808 0.301937 0.307297 0.311863 0.316875 0.330820 0.339422 0.353515 0.366261 0.371998 0.376276 0.391834 0.413223 0.417479 0.420305 0.448716 0.459634 0.461605 0.498213 0.510613 0.513675 0.519090 0.524248 0.527402 0.534996 0.549470 0.568460 0.579127 0.581722 0.597700 0.632661 0.644200 0.670440 0.675215 0.686338 0.714957 0.725259 0.746680 0.776123 0.784050 0.786629 0.799693 0.809013 0.835708 0.849650 0.876829 0.898106 0.912833 0.919306 0.923237 0.936870 0.951775 0.960384 0.986573 0.991360 1.018897 1.037179 1.057389 1.081776 1.086909 1.106909 1.134034 1.158825 1.198416 1.217966 1.223639 1.280176 1.349508 1.390986 1.692664 5.726533 5.755604 5.760462 5.780096 5.811128 5.814166 8.696878 8.712760 22.079227 22.169886 22.363845 22.376914 22.400140 22.426630 22.436269 22.446228 22.488764 22.495734 22.539866 22.553750 22.605878 22.643216 31.088234 31.337404 31.369915 41.439023 217.602821 217.615629 137.016819 137.016857 29.115196 22.039837 22.047890 22.047159 15.954378 15.954601 15.957239 15.956299 15.956431 15.953157 15.953019 15.956664 15.956480 15.956284 15.954505 15.954636 15.954972 15.955092 21.398728 21.398255 20.478906 20.498601 20.498673 20.478828 20.497813 20.498196 2.452890 2.526820 1.891848 1.875757 2.479469 1.726747 1.875709 2.326457 2.003053 1.803428 1.624932 1.553059 2.084555 1.850652 1.678015 1.725364 1.533125 1.706336 1.448047 1.433298 1.577328 1.659447 1.731167 1.107092 1.734112 1.645546 1.395436 1.883441 1.798619 1.639369 1.407051 1.254838 1.316474 1.188573 1.039908 1.541357 1.551771 1.632330 1.208200 1.795539 1.475349 1.816733 1.364463 2.427214 2.018082 1.853074 1.804704 2.407458 1.172673 1.844574 1.914813 2.333732 2.045130 1.652204 1.804519 2.545437 1.692479 1.890513 2.668042 2.210769 2.057439 2.050026 2.247883 1.273955 1.749155 1.657338 1.478941 1.801952 1.390610 1.028514 1.505278 1.546689 1.297891 1.206498 1.385780 1.500066 1.470188 1.659698 1.198517 1.454720 1.733156 1.674276 1.620907 0.953816 1.313022 1.275120 1.799326 1.753549 1.481379 1.600484 1.736497 1.380064 1.468911 1.420919 1.553766 1.566299 1.563872 1.684040 2.206622 1.935420 1.294650 1.760361 1.617891 1.471081 1.678956 1.806072 1.894768 2.295804 1.868060 1.914629 1.735503 1.941976 1.925730 2.276326 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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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.129749 0.050219 -0.274389 -0.173336 -0.004555 0.162886 0.395092 0.238665 -0.301235 -0.490271 0.717571 -0.528142 -0.642496 -0.644611 0.359823 -0.339615 -0.367667 -0.170212 -0.150569 -0.202433 0.303485 0.307812 0.249814 0.270123 0.246920 0.248918 0.274115 0.258286 0.248238 0.279541 0.271253 0.277022 1.00000 -14.21270 -10.14965 -10.14187 -10.14182 -10.13975 -10.09711 -10.08542 -10.07890 -10.07763 -10.07213 -10.05807 -10.04076 -10.04032 -10.03591 -10.03568 -9.33995 -9.27868 -7.16638 -7.15170 -7.15115 -7.10478 -7.09066 -7.09001 -1.21636 -1.13574 -1.04207 -1.00247 -0.93904 -0.92531 -0.91159 -0.87412 -0.84376 -0.82451 -0.81095 -0.80263 -0.78771 -0.73948 -0.73078 -0.68832 -0.68698 -0.66365 -0.64031 -0.62922 -0.61435 -0.61156 -0.58048 -0.57376 -0.56788 -0.56559 -0.55656 -0.55514 -0.55011 -0.54015 -0.52558 -0.51809 -0.51669 -0.50682 -0.50132 -0.49897 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22396 0.97543 1.00912 1.10166 0.92764 1.78343 1.80079 1.80240 0.22854 0.22684 0.22723 0.68081 0.90534 0.91988 0.55393 0.86298 0.93479 0.74385 1.22399 0.97492 1.00998 1.09485 0.92724 1.78757 1.79590 1.80366 0.22844 0.22797 0.22687 0.73091 0.83478 0.93893 0.65716 0.82926 0.94936 1.13226 0.85940 0.93546 0.92753 0.96087 1.17761 1.31189 0.17821 0.39157 0.47241 1.15922 0.83104 0.82464 0.72317 0.98751 0.95663 1.10591 0.10263 0.05007 0.37500 1.15950 0.83055 0.89295 0.53990 0.95805 1.03352 1.01128 0.33060 -0.03506 0.31239 1.16075 0.82920 0.98913 0.88352 0.68384 0.96287 0.93212 0.12398 0.11769 0.20267 1.17440 0.81396 0.76797 0.35565 0.92711 0.84821 0.78584 -0.08879 -0.07061 0.17797 1.17441 0.81398 0.77292 0.28602 0.77433 0.92446 0.84250 -0.06951 -0.00527 0.19741 1.17427 0.81404 0.74686 0.53529 0.92006 0.91703 0.81174 0.06289 -0.02569 0.24013 1.17426 0.81405 0.74830 0.56179 0.91075 0.92558 0.81308 0.13355 0.16782 0.24261 1.17415 0.81413 0.75338 0.26512 0.94642 0.75931 0.94406 -0.44494 -0.03980 0.19702 1.17443 0.81387 0.73704 0.78118 0.79197 0.93671 0.82233 -0.05635 0.25980 0.23990 1.17424 0.81433 0.73544 0.73237 0.83468 0.90089 0.95921 0.11062 0.18879 0.20319 1.17424 0.81432 0.73648 0.73759 0.83368 0.90588 0.95525 0.12360 0.16999 0.20137 1.17443 0.81397 0.76878 0.35008 0.77255 0.80222 0.96123 0.04604 0.11566 -0.14089 1.17437 0.81409 0.75418 0.53707 0.87032 0.81683 0.93396 0.09316 0.19615 0.15083 1.17437 0.81409 0.75364 0.53537 0.87872 0.81763 0.92605 0.11723 0.19856 0.12705 1.17440 0.81410 0.75620 0.52949 0.87123 0.80517 0.93364 0.08352 0.15031 0.04379 1.17440 0.81410 0.75610 0.52977 0.86172 0.80591 0.94253 0.04663 0.15330 0.07913 1.17450 0.81401 0.75154 0.65799 0.78575 0.80047 0.94919 0.04363 0.15734 0.00924 0.50812 0.19279 0.50170 0.18780 0.50595 0.22661 0.50932 0.21636 0.50778 0.22474 0.50472 0.17904 0.50693 0.23003 0.50711 0.23319 0.50909 0.21780 0.50935 0.21708 0.50783 0.21393 0.50786 0.21404 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.091370 0.014359 -0.347207 -0.115804 -0.033678 0.114210 0.308273 0.288755 -0.196615 -0.491793 0.631151 -0.500881 -0.653750 -0.652389 0.335929 -0.340959 -0.342711 -0.161844 -0.163579 -0.143657 0.299085 0.310497 0.267438 0.274323 0.267483 0.316238 0.263042 0.259697 0.273112 0.273568 0.278242 0.278095 1.00000 2.09586272e+00 -1.60667881e+00 1.91918264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3272 -4.0838 0.4878 6.7301 -98.5624 -89.2547 -118.3120 -9.9670 2.2824 -1.7885 3.4807 12.7883 -16.2690 -9.9670 2.2824 -1.7885 126.3254 -172.1358 -5.9785 91.1796 -35.3914 14.0527 -11.7375 -15.5857 8.5339 -4.8538 -7744.2970 -2584.6113 -398.0146 499.0917 -308.0234 421.8842 46.8212 -293.7719 66.1097 -1690.3075 -1317.2347 -572.6402 11.9878 -81.3607 166.0299 0 -1698.7938361 4.604E-9 4.644E-6 2.5877968,9.5077802,-12.095577,-7.4102212,1.6968865,-1.3296974 C01 [X(C14H12Cl2N3O1)] 2.3008108 -1.8725397 0.1898635 @ -0.000005346 0.000002567 0.000008320 -0.000003973 -0.000004013 -0.000002220 -0.000004667 -0.000009762 -0.000000358 0.000003198 -0.000008043 -0.000000069 -0.000003600 -0.000001914 0.000005355 -0.000004746 0.000005029 0.000008334 0.000005131 0.000007754 0.000001090 0.000010839 0.000004949 0.000001452 -0.000004379 -0.000003068 0.000002998 -0.000007779 -0.000004946 0.000000505 0.000002546 0.000004366 0.000006467 0.000000977 0.000008447 0.000003949 -0.000005802 0.000010018 -0.000005441 0.000009112 0.000003634 0.000001436 -0.000002505 0.000001512 -0.000006668 -0.000007608 -0.000000660 0.000000718 0.000004833 -0.000004940 0.000002258 0.000001619 -0.000008411 0.000000886 -0.000005061 0.000002333 0.000000118 0.000001849 -0.000005713 -0.000009620 0.000000578 0.000005140 0.000005345 0.000000206 0.000001695 0.000002765 0.000004919 0.000003375 0.000000824 0.000004413 0.000001035 -0.000001661 0.000002386 0.000000244 0.000001855 0.000001480 0.000000567 -0.000005798 0.000002546 -0.000000297 -0.000005844 0.000003041 0.000001855 -0.000005418 -0.000002193 -0.000005517 -0.000002872 0.000001690 0.000001208 -0.000002173 -0.000005412 -0.000006311 -0.000003731 0.000001710 -0.000002132 -0.000002801 297.0752999999998 AuxInfo=1/0/N:13,14,18,19,16,17,9,10,20,15,12,11,7,8,2,1,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:32ClClONN2N1C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s3s7;s7;s8;s5s10;s1s9s11;s4;s4;s3;s15;s15;s16;s17;s2s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000167329 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0752999999998 1 1 AuxInfo=1/0/N:13,14,18,19,16,17,9,10,20,15,12,11,7,8,2,1,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:32ClClONN2N1C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s3s7;s7;s8;s5s10;s1s9s11;s4;s4;s3;s15;s15;s16;s17;s2s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19276.inp" -scrdir="/scratch/" chk=000167329-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 000167329 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000160 0.000044 0.151128 0.030328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.280222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.1286597609 240 552 240 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:13,14,18,19,16,17,9,10,20,15,12,11,7,8,2,1,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:32ClClONN2N1C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s3s7;s7;s8;s5s10;s1s9s11;s4;s4;s3;s15;s15;s16;s17;s2s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.662897 0.000000 6.041129 6.027045 0.000000 5.181858 8.929453 2.905719 0.000000 3.035613 8.010160 4.846190 5.601498 0.000000 3.660778 8.305304 5.881733 6.771303 1.169836 0.000000 4.139517 8.312657 2.448356 1.368496 4.235185 5.404992 0.000000 4.645619 6.886473 1.396189 2.522681 3.682441 4.796736 1.470264 0.000000 2.768269 9.288768 3.742987 2.422098 3.672567 4.793612 1.448860 2.476713 0.000000 4.132364 6.644832 2.430747 3.768778 2.415758 3.468886 2.491609 1.389711 2.828851 0.000000 2.799490 7.865424 3.741789 4.247823 1.353867 2.523688 2.881320 2.453490 2.437690 1.434541 0.000000 1.795204 9.117929 4.245937 3.705694 2.420655 3.480543 2.487774 2.850599 1.383496 2.479697 1.435274 0.000000 5.258262 10.408678 4.387277 1.488578 6.414908 7.561658 2.472105 3.865006 2.802704 4.956051 5.103353 4.182086 0.000000 6.608418 8.508077 2.797917 1.488528 6.657662 7.814118 2.560204 3.128103 3.843251 4.512603 5.324768 5.036697 2.480966 0.000000 6.897736 4.585528 1.444318 4.349876 5.084789 5.940885 3.785171 2.457808 4.933855 2.841412 4.275611 5.143063 5.829815 4.112002 0.000000 7.511387 4.098095 2.451806 5.159555 5.546823 6.295584 4.613495 3.336120 5.689319 3.536434 4.883315 5.816665 6.574340 4.925883 1.408406 0.000000 7.491621 4.097687 2.456544 5.191453 5.486699 6.226217 4.618912 3.310369 5.693990 3.478691 4.838908 5.800093 6.669700 4.866284 1.408794 2.469310 0.000000 8.615098 2.783185 3.740670 6.541489 6.324297 6.887523 5.965870 4.616362 6.991585 4.588263 5.890966 6.980510 7.972734 6.228299 2.427681 1.412956 2.844090 0.000000 8.597847 2.782641 3.743554 6.566452 6.271698 6.824296 5.969894 4.597651 6.995264 4.543871 5.854203 6.966651 8.051283 6.181068 2.427671 2.843843 1.412797 2.467056 0.000000 9.088356 1.808113 4.219325 7.122795 6.635499 7.118082 6.517658 5.107128 7.538821 4.990221 6.297067 7.467187 8.602357 6.744774 2.777415 2.435441 2.435574 1.411621 1.411759 0.000000 2.857556 10.340549 4.639642 2.655205 4.536586 5.593563 2.202727 3.476383 1.089953 3.918470 3.412442 2.119130 2.411657 4.132206 5.916659 6.668354 6.678460 8.003541 8.011828 8.575763 0.000000 4.992538 5.677367 2.670681 4.667010 2.664466 3.463453 3.481333 2.151542 3.922077 1.093386 2.193227 3.469787 5.947025 5.189044 2.477898 3.023921 2.940100 3.822594 3.756657 4.113285 5.011647 0.000000 5.039304 10.946826 4.946268 2.154217 6.484695 7.599308 2.869773 4.289364 2.871476 5.254131 5.228290 4.178093 1.105750 3.142456 6.374954 7.266997 7.045671 8.639511 8.454177 9.142494 2.264641 6.281281 0.000000 6.346721 10.807424 4.872717 2.110842 7.446604 8.602412 3.357477 4.622904 3.881784 5.830792 6.117495 5.262493 1.098999 2.448726 6.292362 6.987036 7.136382 8.369087 8.493839 9.018686 3.497220 6.759104 1.784845 0.000000 4.878279 10.761514 4.820680 2.148771 6.275064 7.383855 2.752804 4.141819 2.720600 5.069780 5.030186 3.995802 1.103211 3.293290 6.222657 6.796658 7.197306 8.208563 8.542778 8.966058 2.179703 6.089047 1.805254 1.782354 0.000000 6.836484 7.459200 1.993301 2.145114 6.394361 7.511692 2.718679 2.732212 4.142331 4.082187 5.126972 5.136959 3.432490 1.092214 3.156309 4.051262 3.839517 5.283897 5.123239 5.710445 4.669313 4.569619 4.024767 3.530483 4.176002 0.000000 7.220239 8.830692 3.376850 2.126730 7.330286 8.482539 3.254621 3.815857 4.473114 5.186921 6.003661 5.689352 2.761360 1.104758 4.589635 5.134050 5.505825 6.428906 6.729006 7.107658 4.677180 5.827200 3.642944 2.412695 3.363234 1.791736 0.000000 7.085682 9.182897 3.642493 2.114880 7.337871 8.490761 3.256618 3.934373 4.382004 5.276918 6.010420 5.619037 2.670948 1.105008 4.896323 5.839609 5.422822 7.080196 6.740623 7.450516 4.507976 5.968988 3.028080 2.428648 3.682711 1.797684 1.793728 0.000000 7.351679 4.966752 2.675860 4.941322 5.648438 6.438939 4.469360 3.396815 5.499439 3.702146 4.919277 5.700716 6.246349 4.795196 2.179422 1.094002 3.455973 2.183727 3.937594 3.433755 6.410672 3.405416 7.051435 6.625477 6.326833 4.092565 4.812061 5.812330 0.000000 7.316805 4.965538 2.684878 5.001268 5.544363 6.319123 4.480503 3.353328 5.509076 3.605230 4.842004 5.671762 6.423438 4.688157 2.180795 3.456655 1.094181 3.938042 2.183034 3.433611 6.430343 3.273986 6.645038 6.901746 7.066122 3.716847 5.490333 5.052081 4.353067 0.000000 9.259603 2.915531 4.628099 7.301388 6.949120 7.434730 6.746479 5.450028 7.726557 5.377877 6.596837 7.683276 8.681302 6.998754 3.425352 2.181154 3.937373 1.093388 3.454108 2.179719 8.720609 4.616485 9.419473 9.046543 8.824295 6.110715 7.067499 7.903568 2.524432 5.031281 0.000000 9.232035 2.914082 4.632473 7.341132 6.865321 7.332004 6.753214 5.422531 7.733008 5.311610 6.539579 7.661746 8.808582 6.924655 3.425520 3.937107 2.181153 3.453892 1.093381 2.179556 8.734588 4.520650 9.118459 9.249595 9.367493 5.864557 7.544210 7.361431 5.030812 2.523506 4.351188 0.000000 C14H12Cl2N3O(1+) 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 0 297.0752999999998 AuxInfo=1/0/N:13,14,18,19,16,17,9,10,20,15,12,11,7,8,2,1,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.2/rA:32ClClONN2N1C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s3s7;s7;s8;s5s10;s1s9s11;s4;s4;s3;s15;s15;s16;s17;s2s18s19;s9;s10;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4196575 0.1408601 0.1098992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9817 LenP2D= 31011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.50D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1698.50467489694 -1697.63827071968 0.866404177263 -1698.52049464679 -0.882223927116 -1698.70884517636 -0.188350529572 -1698.71326213868 -0.004416962316 -1698.78349891450 -0.070236775821 -1698.79242127655 -0.008922362054 -1698.79333167234 -0.000910395786 -1698.79353729403 -0.000205621691 -1698.79361856456 -0.000081270533 -1698.79363755291 -0.000018988341 -1698.79364830973 -0.000010756823 -1698.79392770604 -0.000279396314 -1698.79392719374 0.000000512303 -1698.79392808008 -0.000000886340 -1698.79392802579 0.000000054290 -1698.79392842587 -0.000000400074 -1698.79392847821 -0.000000052349 -1698.79392848206 -0.000000003841 -1698.79392848241 -0.000000000352 -1698.79392848240 0.000000000010 -1698.79392848244 -0.000000000048 -1698.79392848 22 1.692423320956e+03 -7.277463445148e+03 2.236117535949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205996. 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= 28920 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= 1.28D-14 1.01D-09 XBig12= 2.81D+03 4.49D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 1.35D+03 5.27D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 9.87D+00 5.71D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 1.13D-02 1.31D-02. 81 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 2.63D-06 1.28D-04. 17 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 3.15D-10 1.54D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 3.94D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.938 -16.587 287.208 -0.340 0.932 119.674 432.136 -89.6961054 .665 -1.103 6.114 228.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2577.400S Sat Sep 9 19:35:46 2017 -100.86137 -100.79979 -18.95306 -14.31825 -14.28924 -14.21270 -10.14966 -10.14188 -10.14184 -10.13976 -10.09712 -10.08544 -10.07891 -10.07763 -10.07214 -10.05807 -10.04076 -10.04032 -10.03591 -10.03568 -9.33995 -9.27867 -7.16639 -7.15170 -7.15115 -7.10477 -7.09065 -7.09000 -1.21636 -1.13575 -1.04207 -1.00248 -0.93905 -0.92531 -0.91160 -0.87412 -0.84377 -0.82452 -0.81094 -0.80264 -0.78771 -0.73948 -0.73079 -0.68833 -0.68698 -0.66365 -0.64031 -0.62922 -0.61435 -0.61156 -0.58049 -0.57376 -0.56789 -0.56559 -0.55656 -0.55514 -0.55011 -0.54016 -0.52559 -0.51809 -0.51669 -0.50682 -0.50133 -0.49897 -0.49075 -0.48035 -0.46882 -0.45647 -0.44670 -0.43851 -0.43292 -0.42269 -0.41965 -0.39240 -0.37134 -0.36275 -0.35734 -0.33910 -0.32820 -0.28090 -0.27155 -0.19805 -0.17342 -0.17054 -0.16390 -0.16342 -0.10903 -0.09611 -0.06399 -0.06161 -0.05388 -0.04423 -0.03842 -0.03116 -0.01194 -0.00654 0.00392 0.00594 0.01117 0.01541 0.02419 0.02650 0.02752 0.04293 0.04714 0.05449 0.06761 0.07679 0.08104 0.08955 0.09355 0.10011 0.10725 0.11680 0.12265 0.12795 0.15141 0.15533 0.15916 0.16691 0.17602 0.18082 0.18734 0.19042 0.19574 0.20044 0.20370 0.20618 0.21678 0.22320 0.23085 0.23491 0.24037 0.24356 0.25268 0.25961 0.26311 0.26417 0.27009 0.27706 0.28520 0.29011 0.29180 0.30189 0.30726 0.31183 0.31683 0.33080 0.33941 0.35347 0.36623 0.37202 0.37627 0.39174 0.41321 0.41745 0.42025 0.44868 0.45964 0.46155 0.49819 0.51063 0.51371 0.51903 0.52418 0.52742 0.53483 0.54941 0.56848 0.57911 0.58169 0.59770 0.63263 0.64416 0.67040 0.67517 0.68637 0.71495 0.72523 0.74669 0.77615 0.78404 0.78662 0.79969 0.80900 0.83570 0.84962 0.87684 0.89811 0.91282 0.91930 0.92325 0.93684 0.95179 0.96037 0.98655 0.99137 1.01889 1.03719 1.05736 1.08177 1.08696 1.10691 1.13400 1.15884 1.19839 1.21798 1.22357 1.28016 1.34949 1.39096 1.69256 5.72648 5.75553 5.76041 5.78008 5.81116 5.81417 8.69685 8.71279 22.07922 22.16988 22.36383 22.37691 22.40014 22.42663 22.43626 22.44623 22.48875 22.49573 22.53986 22.55375 22.60587 22.64322 31.08823 31.33740 31.36991 41.43900 217.60281 217.61564 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.091361 0.014364 -0.346928 -0.115870 -0.033713 0.114219 0.308329 0.287964 -0.196690 -0.491370 0.631350 -0.500879 -0.653773 -0.652453 0.335710 -0.340961 -0.342678 -0.161894 -0.163573 -0.143621 0.299100 0.310551 0.267442 0.274324 0.267494 0.316313 0.263038 0.259704 0.273115 0.273657 0.278268 0.278102 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O N N N C C C C C C C C C C C C C C 0.091361 0.014364 -0.346928 -0.115870 -0.033713 0.114219 0.308329 0.287964 0.102409 -0.180819 0.631350 -0.500879 0.155487 0.186602 0.335710 -0.067846 -0.069021 0.116374 0.114529 -0.143621 1.00000 -2.65937969e+00 1.32780394e+00 -3.04088514e-02 2.66938410e+02 -1.65868896e+01 2.87208383e+02 -3.40274072e-01 9.31922786e-01 1.19674469e+02 -0.0017 -0.0009 0.0013 2.9369 3.7579 5.8512 19.8994 25.2530 34.5132 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 19.8343 25.1242 34.4933 40.5491 48.8082 113.4791 117.0643 136.3877 142.9085 163.8917 181.2803 193.2307 213.2281 247.6131 297.7085 306.3922 327.6508 348.4010 352.0688 365.6456 397.2249 399.5300 413.0023 455.4670 471.7689 473.5680 486.5035 541.5494 570.6508 620.0672 621.4554 627.7657 677.7659 690.8033 704.2498 711.7599 740.0434 807.4730 820.8849 837.3082 847.7687 854.2254 922.2363 950.3062 963.5979 996.8402 1001.5429 1041.1842 1071.5505 1080.8724 1101.8998 1122.5658 1134.8919 1154.6026 1167.4338 1177.1597 1191.2065 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