Gaussian 09 GINC-KIMIK2070 CBGUSER 000278046 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 275.6256999999998 0 1 AuxInfo=1/0/N:20,17,15,14,13,16,10,19,18,12,7,6,9,8,11,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s2s4s9;s5s10;s8;s7;s12s13;s9;s14;s1s16s17;s3s5;s19;s10;s4;s13;s14;s15;s16;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21808.inp" -scrdir="/scratch/" chk=000278046.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278046 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 12 13 13 14 14 15 16 16 17 17 19 20 20 20 18 11 19 8 11 22 12 19 28 7 8 10 9 14 13 11 16 12 21 15 15 23 17 24 25 18 26 18 27 20 29 30 31 1.7208 1.2183 1.2139 1.4128 1.4172 1.0236 1.4317 1.4147 1.0211 1.4646 1.415 1.4094 1.4103 1.4149 1.4172 1.4808 1.4082 1.3988 1.0908 1.418 1.3813 1.0906 1.3878 1.0912 1.0993 1.388 1.0966 1.4057 1.0916 1.5026 1.0982 1.1046 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 12 12 19 7 7 8 6 6 9 4 4 6 7 7 11 6 6 12 2 2 4 5 5 10 8 8 15 7 7 17 12 12 13 9 9 18 14 14 18 1 1 16 3 3 5 19 19 19 29 29 30 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 22 22 19 28 28 8 10 10 9 14 14 6 13 13 11 16 16 12 21 21 4 9 9 10 15 15 15 23 23 17 24 24 13 25 25 18 26 26 18 27 27 16 17 17 5 20 20 29 30 31 30 31 31 123.4217 118.9162 117.6621 126.0278 115.4339 118.5384 119.3845 122.1307 118.4848 119.4533 121.9903 118.5565 120.1064 119.4101 120.4835 121.4639 120.9003 117.6358 120.8272 118.6706 120.5022 117.6805 126.1492 116.1702 117.8381 122.0738 120.0881 120.2982 119.9606 119.7411 120.9445 119.4359 119.6196 119.8182 119.9596 120.2222 118.8032 119.559 121.6378 119.2024 120.8137 119.9839 119.5279 118.879 121.5931 122.4246 123.9673 113.608 112.722 109.5918 112.7202 106.6488 108.1603 106.6462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 11 11 22 22 8 8 22 22 19 19 28 28 12 12 28 28 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 9 9 4 4 6 6 7 7 16 16 7 7 11 11 6 6 21 21 5 5 10 10 8 8 23 23 7 7 24 24 9 9 26 26 14 14 27 27 3 3 3 5 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 8 8 8 8 11 11 11 11 12 12 12 12 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 13 13 13 13 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 6 13 6 13 2 9 2 9 10 15 10 15 3 20 3 20 9 14 9 14 4 13 4 13 12 21 12 21 11 16 11 16 17 24 17 24 15 23 15 23 2 4 2 4 18 26 18 26 5 15 5 15 13 25 13 25 12 25 12 25 18 27 18 27 1 17 1 17 1 16 1 16 29 30 31 29 30 31 0.0 -180.0 179.998 -0.002 179.9948 0.0017 -0.0031 -179.9962 -179.9609 0.0406 0.0372 -179.9613 -0.0047 179.9962 179.9973 -0.0017 0.0009 -179.9986 179.9998 0.0003 -0.0014 179.9986 179.9997 -0.0003 179.9996 -0.0009 -0.0015 179.998 0.001 -179.9995 -179.9995 0.0 179.9996 0.0001 0.0001 -179.9994 -179.9988 0.0011 0.0012 -179.9989 -179.9947 -0.0022 0.0058 179.9982 -0.0002 -179.9998 179.9993 -0.0002 -179.9961 0.0024 0.0045 -179.997 179.9969 -0.0054 -0.0015 179.9962 -0.0003 -179.9979 179.9998 0.0021 0.0 -179.9998 179.9995 -0.0003 -179.9999 0.0003 -0.0003 179.9998 180.0 -0.0001 -0.0002 179.9997 118.6197 0.0163 -118.5827 -61.3812 -179.9846 61.4163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9073 LenP2D= 29554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.67D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00731 0.01041 0.01213 0.01273 0.01324 0.01385 0.01494 0.01497 0.01566 0.01625 0.01696 0.01730 0.01748 0.01813 0.01833 0.01962 0.02031 0.02032 0.02053 0.02065 0.02081 0.02097 0.02129 0.02141 0.02163 0.02182 0.07089 0.07488 0.14609 0.15150 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16030 0.16094 0.18332 0.22405 0.22477 0.23015 0.23538 0.23726 0.24300 0.24640 0.24931 0.24972 0.25000 0.25000 0.25057 0.26431 0.29173 0.31687 0.33172 0.33566 0.33873 0.33887 0.33977 0.34239 0.34601 0.34689 0.34742 0.34933 0.36324 0.36908 0.38514 0.39692 0.40627 0.40967 0.41599 0.42164 0.42471 0.43141 0.43719 0.43821 0.43984 0.44155 0.45000 0.45224 0.46500 0.47682 0.49365 0.56414 0.85530 0.97129 RFO step: Lambda=-1.44368911D-06. 1 2 0.00083800 0.00000064 0.00000056 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.43842 2.40009 2.39127 2.65331 2.64611 1.93665 2.69131 2.64575 1.93320 2.78284 2.70247 2.67964 2.70689 2.69411 2.67857 2.81231 2.67909 2.66974 2.07187 2.69485 2.64863 2.07198 2.65326 2.06725 2.06139 2.64063 2.06752 2.67405 2.06721 2.88993 2.08981 2.07681 2.08981 2.20114 2.07544 2.00661 2.24797 2.01442 2.02079 2.06732 2.15936 2.05651 2.08371 2.14836 2.05112 2.08800 2.09593 2.09926 2.12527 2.11671 2.04121 2.12791 2.08241 2.07287 2.10950 2.17274 2.00094 2.05661 2.14094 2.08563 2.11547 2.08585 2.08187 2.12149 2.10194 2.05976 2.08160 2.08237 2.11922 2.07822 2.06452 2.14044 2.08041 2.10581 2.09697 2.09087 2.07389 2.11843 2.15743 2.14356 1.98220 1.94242 1.89435 1.94238 1.89770 1.88840 1.89768 0.00000 3.14159 3.14159 0.00000 -3.14157 -0.00001 0.00002 3.14159 -3.14152 0.00008 0.00009 -3.14149 -0.00003 -3.14149 3.14154 0.00008 0.00001 3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14158 -0.00001 3.14158 -0.00001 0.00000 -3.14159 -0.00001 3.14158 3.14159 -0.00001 -3.14158 0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14158 3.14158 0.00001 -0.00002 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -3.14157 0.00001 0.00002 -3.14159 3.14157 -0.00004 -0.00001 3.14157 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 2.08808 0.00038 -2.08727 -1.05364 -3.14134 1.05419 0.00013 -0.00028 -0.00030 0.00022 0.00011 -0.00007 0.00017 -0.00015 -0.00001 0.00000 -0.00008 0.00003 -0.00003 0.00002 0.00002 0.00004 0.00013 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00010 0.00003 0.00003 0.00006 -0.00009 -0.00002 -0.00004 -0.00013 0.00000 0.00006 0.00000 -0.00012 0.00004 0.00008 -0.00020 0.00000 0.00020 0.00008 -0.00011 0.00004 -0.00001 -0.00016 0.00017 0.00000 -0.00003 0.00003 0.00000 -0.00008 0.00008 -0.00007 0.00001 0.00007 -0.00005 -0.00001 0.00005 0.00000 -0.00006 0.00005 -0.00004 0.00000 0.00004 -0.00007 -0.00002 0.00009 0.00000 -0.00003 0.00003 -0.00011 0.00004 0.00007 -0.00010 0.00005 0.00005 -0.00010 -0.00009 0.00018 -0.00011 -0.00001 0.00011 0.00013 -0.00004 0.00013 -0.00006 -0.00009 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00006 -0.00015 -0.00012 0.00023 0.00004 -0.00008 0.00011 -0.00017 -0.00001 0.00032 -0.00007 0.00007 -0.00008 -0.00002 -0.00001 -0.00042 0.00002 -0.00010 -0.00019 -0.00019 -0.00015 -0.00009 0.00006 -0.00011 0.00007 -0.00028 -0.00003 -0.00029 -0.00012 -0.00022 -0.00009 -0.00005 -0.00008 -0.00016 0.00002 0.00014 -0.00047 -0.00002 0.00049 0.00003 0.00011 -0.00014 0.00007 0.00004 -0.00011 -0.00012 0.00007 0.00005 -0.00018 0.00018 0.00000 0.00005 0.00007 -0.00011 0.00001 -0.00037 0.00036 0.00017 -0.00021 0.00004 0.00001 0.00000 -0.00002 0.00004 -0.00007 0.00003 -0.00001 -0.00015 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0.00031 -0.00027 0.00015 -0.00007 -0.00035 0.00006 0.00025 0.00005 -0.00039 0.00012 0.00026 -0.00027 -0.00036 0.00063 0.00029 -0.00057 0.00029 -0.00014 -0.00072 0.00086 0.00010 -0.00016 0.00007 0.00007 -0.00045 0.00038 -0.00034 -0.00007 0.00041 -0.00023 0.00016 0.00007 -0.00035 0.00020 0.00015 -0.00020 -0.00004 0.00024 -0.00039 -0.00013 0.00053 0.00003 -0.00012 0.00009 -0.00033 0.00003 0.00030 -0.00032 0.00013 0.00019 -0.00033 -0.00031 0.00064 -0.00012 -0.00007 0.00019 0.00077 -0.00032 0.00075 -0.00044 -0.00037 -0.00044 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 0.00004 -0.00007 0.00004 -0.00004 -0.00004 -0.00007 -0.00006 0.00020 -0.00022 0.00022 -0.00020 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00005 -0.00004 -0.00006 -0.00006 0.00020 -0.00021 0.00022 -0.00019 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00065 -0.00017 0.00033 -0.00025 0.00023 0.00073 3.43900 2.39973 2.39092 2.65397 2.64640 1.93643 2.69195 2.64537 1.93315 2.78290 2.70221 2.67972 2.70675 2.69413 2.67860 2.81228 2.67942 2.66964 2.07192 2.69486 2.64856 2.07194 2.65352 2.06731 2.06146 2.64066 2.06722 2.67390 2.06702 2.88935 2.08978 2.07700 2.08978 2.20059 2.07559 2.00701 2.24723 2.01404 2.02191 2.06764 2.15889 2.05665 2.08363 2.14768 2.05187 2.08797 2.09583 2.09938 2.12516 2.11644 2.04159 2.12762 2.08240 2.07316 2.10928 2.17253 2.00137 2.05644 2.14093 2.08582 2.11528 2.08581 2.08209 2.12113 2.10173 2.06032 2.08162 2.08210 2.11947 2.07756 2.06474 2.14088 2.07987 2.10610 2.09722 2.09031 2.07338 2.11950 2.15717 2.14326 1.98276 1.94348 1.89380 1.94342 1.89706 1.88804 1.89705 -0.00002 3.14157 3.14158 -0.00001 3.14156 0.00003 -0.00004 -3.14157 -3.14157 0.00004 0.00003 -3.14155 0.00017 3.14149 -3.14143 -0.00010 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14159 3.14159 -0.00001 3.14159 0.00001 -0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14158 -3.14154 -0.00002 0.00005 3.14157 0.00000 -3.14159 3.14159 0.00000 -3.14156 0.00001 0.00002 3.14159 3.14157 -0.00004 -0.00001 3.14157 0.00000 -3.14159 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 2.08743 0.00022 -2.08694 -1.05389 -3.14111 1.05492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000068 0.003805 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.482115e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 12 13 13 14 14 15 16 16 17 17 19 20 20 20 18 11 19 8 11 22 12 19 28 7 8 10 9 14 13 11 16 12 21 15 15 23 17 24 25 18 26 18 27 20 29 30 31 1.8195 1.2701 1.2654 1.4041 1.4003 1.0248 1.4242 1.4001 1.023 1.4726 1.4301 1.418 1.4324 1.4257 1.4174 1.4882 1.4177 1.4128 1.0964 1.4261 1.4016 1.0964 1.404 1.0939 1.0908 1.3974 1.0941 1.415 1.0939 1.5293 1.1059 1.099 1.1059 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 11 12 12 19 7 7 8 6 6 9 4 4 6 7 7 11 6 6 12 2 2 4 5 5 10 8 8 15 7 7 17 12 12 13 9 9 18 14 14 18 1 1 16 3 3 5 19 19 19 29 29 30 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 22 22 19 28 28 8 10 10 9 14 14 6 13 13 11 16 16 12 21 21 4 9 9 10 15 15 15 23 23 17 24 24 13 25 25 18 26 26 18 27 27 16 17 17 5 20 20 29 30 31 30 31 31 126.1159 118.9141 114.9701 128.7992 115.4178 115.783 118.4489 123.722 117.8291 119.3875 123.092 117.5204 119.6333 120.0879 120.2788 121.7689 121.2786 116.9525 121.9203 119.3132 118.7665 120.8656 124.4889 114.6455 117.8352 122.6669 119.4979 121.2073 119.5102 119.2825 121.5523 120.4323 118.0154 119.2667 119.3109 121.4224 119.0734 118.2883 122.6383 119.1985 120.6543 120.1473 119.7982 118.8249 121.3769 123.6116 122.8168 113.5716 111.2927 108.538 111.2904 108.7301 108.1971 108.7291 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 11 22 22 8 8 22 22 19 19 28 28 12 12 28 28 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 9 9 4 4 6 6 7 7 16 16 7 7 11 11 6 6 21 21 5 5 10 10 8 8 23 23 7 7 24 24 9 9 26 26 14 14 27 27 3 3 3 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 8 8 8 8 11 11 11 11 12 12 12 12 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 13 13 13 13 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 6 13 6 13 2 9 2 9 10 15 10 15 3 20 3 20 9 14 9 14 4 13 4 13 12 21 12 21 11 16 11 16 17 24 17 24 15 23 15 23 2 4 2 4 18 26 18 26 5 15 5 15 13 25 13 25 12 25 12 25 18 27 18 27 1 17 1 17 1 16 1 16 29 30 31 29 30 -0.0001 179.9999 180.0 0.0 180.0013 -0.0003 0.0011 -180.0004 -179.996 0.0049 0.0053 -179.9939 -0.0015 180.006 -180.0028 0.0047 0.0003 -180.0001 -179.9988 0.0008 0.0001 180.0001 179.9993 -0.0007 179.9992 -0.0005 0.0 -179.9996 -0.0008 179.9993 -180.0004 -0.0003 -179.9995 0.0006 0.0001 -179.9997 -179.9994 0.0006 0.0007 -179.9994 -180.0009 0.0008 -0.0009 180.0007 0.0002 -179.9998 180.0003 0.0002 -179.9985 0.0007 0.0011 180.0003 179.9985 -0.002 -0.0007 179.9988 0.0 -179.9995 180.0001 0.0006 0.0001 -179.9999 180.0 0.0 -179.9999 0.0001 0.0001 180.0001 179.9997 -0.0002 -0.0002 179.9998 119.6383 0.022 -119.5917 -60.3691 -179.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.6256999999998 AuxInfo=1/0/N:20,17,15,14,13,16,10,19,18,12,7,6,9,8,11,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s2s4s9;s5s10;s8;s7;s12s13;s9;s14;s1s16s17;s3s5;s19;s10;s4;s13;s14;s15;s16;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370619 0.000000 11.139488 8.736670 0.000000 6.414197 2.257598 6.493834 0.000000 9.177565 7.711696 2.305802 5.645240 0.000000 5.986327 4.118589 5.280756 2.450268 3.730124 0.000000 4.521904 3.660546 6.688261 2.842822 4.938960 1.464625 0.000000 6.777684 3.567034 5.193257 1.412834 4.232405 1.414977 2.486166 0.000000 3.994256 2.409440 7.729722 2.460145 6.187459 2.483062 1.410346 2.852400 0.000000 6.855824 5.525578 4.292754 3.724705 2.424188 1.409410 2.515417 2.427106 3.784041 0.000000 5.158685 1.218291 7.683720 1.417186 6.534254 2.903471 2.522308 2.492023 1.480806 4.312024 0.000000 8.228948 6.303079 2.910742 4.214149 1.431658 2.442074 3.794869 2.801396 4.924849 1.398817 5.141323 0.000000 8.181613 4.700244 4.108440 2.443604 3.744902 2.458728 3.791425 1.417244 4.269499 2.806168 3.767285 2.422116 0.000000 3.984834 4.835710 7.246529 4.257383 5.202602 2.518479 1.414892 3.791909 2.428740 2.963805 3.802198 4.362421 4.976139 0.000000 8.816570 5.952124 2.785332 3.709023 2.493298 2.832025 4.296254 2.427282 5.119122 2.440568 4.917810 1.418038 1.381268 5.205184 0.000000 2.691065 2.864814 9.063223 3.736272 7.390073 3.783116 2.451909 4.260234 1.408176 4.965952 2.471885 6.207324 5.677108 2.810074 6.505088 0.000000 2.696887 5.079593 8.633277 5.093864 6.564701 3.788505 2.438722 4.924724 2.803117 4.351425 4.283381 5.749853 6.210257 1.387817 6.554082 2.438589 0.000000 1.720751 4.250418 9.439551 4.866863 7.529344 4.265579 2.801210 5.095132 2.406861 5.170112 3.745684 6.529341 6.487462 2.409453 7.095973 1.388015 1.405653 0.000000 10.577499 8.774254 1.213906 6.601267 1.414741 4.972532 6.270551 5.214737 7.454918 3.765417 7.642299 2.536485 4.396969 6.609997 3.017317 8.710385 7.976635 8.916621 0.000000 11.431161 10.123219 2.402045 8.000771 2.441754 6.171688 7.345062 6.595865 8.622078 4.843405 8.959434 3.820511 5.873521 7.450934 4.500380 9.795654 8.759213 9.835843 1.502649 0.000000 6.592513 6.167109 4.827657 4.602212 2.641250 2.156757 2.726477 3.412185 4.126261 1.090835 4.952902 2.166932 3.897000 2.609085 3.433495 5.092860 3.940749 4.997891 4.055822 4.842453 0.000000 7.250176 2.464364 6.721688 1.023579 6.204818 3.368397 3.866400 2.107683 3.387823 4.531976 2.098340 4.786661 2.625643 5.280942 4.001049 4.559382 6.091860 5.775468 7.003154 8.459672 5.484360 0.000000 8.882305 4.799192 4.533465 2.671020 4.632053 3.444522 4.662223 2.177560 4.896351 3.896757 4.087564 3.412277 1.090592 5.933373 2.142869 6.276096 7.100900 7.230050 5.060653 6.562696 4.987586 2.413614 0.000000 4.844738 5.792360 6.730897 4.901475 4.544629 2.742646 2.170263 4.146831 3.418242 2.625572 4.687344 3.967556 5.113967 1.091165 5.047169 3.901236 2.147922 3.400076 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.74381 1.22405 0.97438 1.00981 1.08839 0.92313 1.78558 1.80118 1.80223 0.22807 0.22696 0.22757 0.71226 0.90902 0.91463 0.56956 0.89366 0.96005 1.13241 0.85926 0.96743 0.84443 1.19326 1.18832 1.03592 0.32025 0.31465 0.36899 1.13242 0.85927 0.97014 0.83884 1.30170 1.10279 1.01649 0.41127 0.21502 0.37420 1.15917 0.83104 0.82442 0.77236 0.97382 0.98511 1.15300 0.09435 0.19791 0.47162 1.15916 0.83111 0.82196 0.75812 0.96812 0.97295 1.17186 0.11013 0.18572 0.49675 1.17423 0.81377 0.74718 0.44022 0.92025 0.91136 0.81635 -0.15677 -0.20536 0.21939 1.17430 0.81373 0.75261 0.43852 0.91914 0.93042 0.77595 -0.17924 -0.16219 0.21196 1.17432 0.81386 0.75910 0.34660 0.87947 0.90176 0.81094 -0.02978 -0.13095 0.19191 1.17428 0.81377 0.75032 0.47699 0.93398 0.90241 0.80129 -0.17563 -0.03034 0.23357 1.17424 0.81394 0.73855 0.59606 0.91854 0.93305 0.80762 0.19306 0.21267 0.26409 1.17444 0.81387 0.78982 0.19407 0.83904 0.92776 0.76331 0.14605 0.18546 0.16424 1.17435 0.81398 0.76016 0.31733 0.86667 0.90147 0.81809 -0.11333 -0.24326 0.19822 1.17430 0.81403 0.74549 0.55129 0.91275 0.94395 0.78979 0.05438 0.17248 0.25992 1.17432 0.81397 0.75081 0.53773 0.94031 0.92774 0.76853 0.10485 0.09155 0.24036 1.17433 0.81400 0.75012 0.58398 0.98001 0.89990 0.75609 0.10801 0.06790 0.22406 1.17433 0.81392 0.74922 0.57407 0.94882 0.92771 0.75540 0.15913 0.02651 0.19933 1.17436 0.81400 0.75226 0.52638 0.91707 0.94689 0.76309 -0.02996 0.14659 0.22192 1.17435 0.81395 0.75122 0.63013 0.81715 0.95237 0.83588 -0.05190 -0.00365 0.25464 1.17451 0.81415 0.79538 0.21622 0.85879 0.90418 0.73971 0.08390 0.02948 0.15090 1.17415 0.81429 0.72471 0.72104 0.92167 0.90555 0.93103 0.22468 0.19751 0.20657 0.52047 0.26846 0.48835 0.18122 0.51644 0.24675 0.52033 0.25656 0.49965 0.18472 0.50416 0.19997 0.51317 0.23003 0.49860 0.19642 0.50745 0.24929 0.50311 0.23021 0.50744 0.24928 -3.7055 -4.7736 0.0006 6.0430 -140.5433 -108.3889 -125.5854 7.3450 -0.0032 0.0083 -15.7041 16.4503 -0.7462 7.3450 -0.0032 0.0083 -140.0118 31.9716 0.0398 -96.5391 -90.4712 0.0196 -32.5964 18.2921 0.0236 -0.0108 -9290.3224 -1851.9013 -137.1567 594.9299 1.2718 41.0100 -0.4759 1.2581 -0.6750 -1832.9752 -1521.8426 -371.6406 -0.2942 0.2957 71.2215 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 0 275.6256999999998 AuxInfo=1/0/N:20,17,15,14,13,16,10,19,18,12,7,6,9,8,11,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s2s4s9;s5s10;s8;s7;s12s13;s9;s14;s1s16s17;s3s5;s19;s10;s4;s13;s14;s15;s16;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427506 0.000000 11.418548 8.950348 0.000000 6.496169 2.323483 6.636774 0.000000 9.375408 7.812427 2.350082 5.660485 0.000000 6.132030 4.207444 5.408402 2.449939 3.749812 0.000000 4.659876 3.728192 6.824436 2.826819 4.978084 1.472614 0.000000 6.903890 3.638577 5.336447 1.404071 4.256445 1.430085 2.494031 0.000000 4.109051 2.443034 7.879663 2.431763 6.237659 2.508118 1.432422 2.856796 0.000000 7.041319 5.621552 4.385068 3.726430 2.429644 1.418004 2.549096 2.439106 3.830234 0.000000 5.261511 1.270071 7.835322 1.400260 6.578041 2.938644 2.551727 2.499964 1.488211 4.354334 0.000000 8.425927 6.412093 2.993457 4.237400 1.424182 2.474895 3.843321 2.833362 4.981783 1.412767 5.192718 0.000000 8.311162 4.764856 4.254820 2.444590 3.762758 2.469492 3.800789 1.417439 4.273845 2.806902 3.768560 2.439750 0.000000 4.100600 4.886171 7.411191 4.251060 5.287554 2.548261 1.425660 3.822235 2.443676 3.038267 3.829195 4.450695 5.014870 0.000000 8.992673 6.047773 2.903919 3.732875 2.500874 2.864945 4.336593 2.456083 5.160718 2.452257 4.953330 1.426055 1.401596 5.281262 0.000000 2.791117 2.858207 9.225919 3.715252 7.459934 3.818709 2.484048 4.273887 1.417714 5.030291 2.477354 6.280826 5.690444 2.827737 6.559253 0.000000 2.792095 5.109287 8.814434 5.090700 6.669914 3.833224 2.469561 4.962552 2.823203 4.441828 4.310293 5.853878 6.256179 1.404047 6.642003 2.452351 0.000000 1.819534 4.254855 9.619570 4.857950 7.625900 4.312499 2.840446 5.125822 2.426485 5.255902 3.764503 6.626184 6.521860 2.431495 7.173581 1.397359 1.415047 0.000000 10.768018 8.906614 1.265403 6.659338 1.400073 5.010582 6.316414 5.276316 7.518229 3.774377 7.712493 2.547018 4.470382 6.685300 3.073123 8.786575 8.069669 9.008931 0.000000 11.588905 10.250978 2.457132 8.058471 2.451807 6.196474 7.369415 6.658543 8.669906 4.841825 9.024483 3.839463 5.961274 7.493904 4.575396 9.852129 8.818444 9.900458 1.529285 0.000000 6.816907 6.286122 4.879663 4.619152 2.622410 2.176028 2.785325 3.436336 4.203714 1.096389 5.022182 2.165365 3.903200 2.717152 3.439946 5.194894 4.069384 5.123569 4.019753 4.779053 0.000000 7.311481 2.489689 6.874819 1.024831 6.225759 3.372667 3.851578 2.100747 3.350464 4.536895 2.054894 4.812755 2.630875 5.275465 4.027337 4.521832 6.083485 5.753803 7.077006 8.540900 5.502659 0.000000 8.996102 4.845529 4.687038 2.674159 4.655904 3.459390 4.670664 2.177703 4.891543 3.903342 4.074393 3.432938 1.096443 5.969121 2.161013 6.276556 7.139871 7.253129 5.150564 6.676034 4.999641 2.418684 0.000000 4.939304 5.866230 6.926971 4.926241 4.671113 2.798907 2.192973 4.212806 3.446461 2.737456 4.735184 4.096456 5.195571 1.093939 5.166268 3.921268 2.147311 3.412778 6.063786 6.705439 2.053454 5.940726 6.235397 0.000000 10.083107 6.943357 2.180412 4.621305 2.740003 3.955677 5.427431 3.450916 6.224159 3.436387 5.915808 2.178678 2.179123 6.349302 1.090838 7.630082 7.719887 8.264150 2.774293 4.295113 4.332745 4.743128 2.506714 6.173238 0.000000 2.965488 2.490146 10.030958 4.021589 8.387855 4.670381 3.459450 4.867678 2.162660 5.967518 2.635880 7.144430 6.252908 3.921379 7.265526 1.094086 3.457711 2.190602 9.679411 10.808558 6.223025 4.642088 6.686200 5.015095 8.305586 0.000000 2.914677 6.177795 9.391675 6.162526 7.146832 4.721415 3.461261 5.945350 3.917081 5.105094 5.403894 6.506018 7.182984 2.175823 7.435520 3.438316 1.093921 2.180334 8.538585 9.124368 4.528057 7.163054 8.113238 2.475746 8.490898 4.360184 0.000000 9.086316 8.152546 3.221847 6.140061 1.023004 3.960352 4.967776 4.758970 6.330505 2.543823 6.889498 2.079788 4.519406 4.994028 3.383192 7.432054 6.315715 7.408578 2.062213 2.503152 2.285478 6.819494 5.492672 4.210783 3.745488 8.427006 6.651474 0.000000 11.461751 10.442538 3.181715 8.317091 2.757681 6.336598 7.409819 6.922852 8.746366 4.960064 9.202334 4.130097 6.347301 7.410180 5.007481 9.865553 8.686275 9.822507 2.188595 1.105880 4.753822 8.859933 7.122045 6.564192 4.845466 10.849788 8.917773 2.555979 0.000000 12.643054 11.054139 2.564575 8.805871 3.369471 7.104872 8.343836 7.424593 9.602974 5.797734 9.855124 4.671541 6.574685 8.543265 5.173279 10.827189 9.883151 10.934769 2.148303 1.098999 5.826239 9.197716 7.162134 7.782516 4.678776 11.756274 10.212593 3.572068 1.792010 0.000000 11.462159 10.442604 3.181445 8.317111 2.757877 6.336798 7.410105 6.922893 8.746586 4.960332 9.202435 4.130208 6.347213 7.410602 5.007384 9.865828 8.686724 9.822881 2.188567 1.105882 4.754255 8.859872 7.121864 6.564696 4.845235 10.850020 8.918297 2.556402 1.791586 1.792000 0.000000 0.6703383 0.1367881 0.1136886 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9033 LenP2D= 29347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.90D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1296.72022386373 -1296.60548124321 0.114742620529 -1296.96805956440 -0.362578321194 -1297.02267689231 -0.054617327914 -1297.09664833383 -0.073971441518 -1297.10381603546 -0.007167701630 -1297.10501469271 -0.001198657252 -1297.10512875919 -0.000114066479 -1297.10516330705 -0.000034547859 -1297.10516605943 -0.000002752374 -1297.10521459570 -0.000048536277 -1297.10521462790 -0.000000032197 -1297.10521475867 -0.000000130767 -1297.10521497413 -0.000000215468 -1297.10521500001 -0.000000025871 -1297.10521500131 -0.000000001308 -1297.10521500143 -0.000000000119 -1297.10521500150 -0.000000000070 -1297.10521500148 0.000000000024 -1297.10521500 19 1.292702971876e+03 -6.058710533866e+03 1.961615527097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45784907e+00 -1.87806696e+00 2.27593801e-04 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.043910380 -0.016768531 -0.000023964 0.061415677 0.044016629 0.000010290 -0.028647260 0.066918083 0.000004475 -0.006854487 -0.024525580 -0.000009580 -0.000306473 0.006992475 0.000002056 0.004125720 -0.004908235 -0.000003914 -0.011292673 -0.000516775 0.000003239 0.003114322 0.018151076 0.000011497 0.002630871 0.007138553 0.000009063 0.001700300 0.000736471 0.000001864 -0.054001993 -0.020472503 -0.000008373 -0.013244053 -0.010851607 -0.000002041 0.013411004 0.002701151 -0.000002636 -0.007442902 -0.001642846 0.000000889 -0.019300331 0.004432930 0.000009931 0.002990438 0.008441145 0.000005044 -0.000099857 -0.008069748 -0.000005107 -0.023604677 0.009081601 0.000012379 0.035301409 -0.059840088 -0.000002205 -0.017844451 -0.008142340 -0.000001197 -0.003017524 -0.002702666 -0.000000189 0.003848005 -0.000246470 -0.000001128 0.000108559 0.003621141 0.000002395 0.001378664 -0.002883554 -0.000002122 0.006199465 -0.004110753 -0.000004915 -0.002245909 -0.000075045 0.000000519 0.000609898 -0.001686996 -0.000001198 -0.002501971 -0.001217149 -0.000004310 0.003352436 -0.002735014 -0.003693961 0.002956622 0.001896944 -0.000000653 0.003350792 -0.002732297 0.003693852 0.066918083 0.016379189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1297.12139165098 -1297.12143220046 -0.000040549482 -1297.12142439593 0.000007804532 -1297.12143417264 -0.000009776715 -1297.12159627682 -0.000162104181 -1297.12159598377 0.000000293054 -1297.12159644517 -0.000000461399 -1297.12159669190 -0.000000246732 -1297.12159674024 -0.000000048343 -1297.12159674049 -0.000000000249 -1297.12159674072 -0.000000000226 -1297.12159674074 -0.000000000026 -1297.12159674076 -0.000000000011 -1297.12159674 13 1.291813490295e+03 -6.021144832398e+03 1.943229567035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711606 -18.752832 -18.742757 -14.059713 -14.059165 -10.023675 -10.015868 -9.980976 -9.975118 -9.973542 -9.950929 -9.945641 -9.942849 -9.939778 -9.936616 -9.932521 -9.931765 -9.928977 -9.922204 -9.918188 -9.190605 -7.016420 -7.002674 -7.002188 -0.966409 -0.960471 -0.886725 -0.879377 -0.826400 -0.795618 -0.779019 -0.725606 -0.718085 -0.712792 -0.678037 -0.673086 -0.619408 -0.604378 -0.594641 -0.567738 -0.548200 -0.520124 -0.514368 -0.508538 -0.470476 -0.462134 -0.438858 -0.428506 -0.422519 -0.421844 -0.412206 -0.411464 -0.402297 -0.401276 -0.391476 -0.370450 -0.370234 -0.366220 -0.361696 -0.358929 -0.353819 -0.340390 -0.330675 -0.326755 -0.311259 -0.303228 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-0.56320 -0.53751 0.11868 0.61594 -0.28394 0.54528 0.48570 -0.03399 -0.37431 -0.46430 0.17727 -0.43723 1.91612 0.20176 -0.82574 -0.20624 0.55405 0.36322 0.35540 -0.15714 -0.25162 -0.29404 0.02332 0.25679 0.02500 -0.27654 -0.08243 -0.14204 -0.14867 -0.02620 0.13203 -0.12196 0.00839 0.00010 0.00196 0.00203 -0.00869 -0.02844 -0.10460 0.00588 -0.00732 0.00684 0.00016 -0.00357 -0.12864 0.00683 0.00171 -0.00103 -0.00360 -0.00557 -0.00305 0.00630 0.00149 -0.00082 -0.00776 0.00110 -0.00172 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.74384 1.22402 0.97469 1.01018 1.08967 0.92716 1.78422 1.80085 1.80239 0.22870 0.22735 0.22785 0.68811 0.90032 0.91320 0.60635 0.91592 0.97687 1.13252 0.85918 0.97181 0.86622 1.15185 1.18362 1.03972 0.32636 0.34131 0.38533 1.13252 0.85920 0.97356 0.86344 1.28187 1.08090 1.01513 0.41531 0.24610 0.38762 1.15915 0.83106 0.82511 0.76258 0.97822 0.99476 1.14906 0.07240 0.19810 0.46286 1.15915 0.83112 0.82344 0.74892 0.97294 0.97814 1.16834 0.09359 0.18823 0.48763 1.17426 0.81379 0.74627 0.46176 0.91531 0.90417 0.81106 -0.16154 -0.20100 0.21955 1.17434 0.81376 0.75093 0.46381 0.90992 0.92310 0.77344 -0.18751 -0.15578 0.21351 1.17432 0.81389 0.75904 0.34797 0.87516 0.90127 0.81342 -0.03914 -0.12515 0.19287 1.17432 0.81379 0.74932 0.50035 0.92442 0.89755 0.79479 -0.17259 -0.03679 0.23909 1.17427 0.81397 0.73817 0.60904 0.91079 0.92909 0.80410 0.19023 0.20968 0.26540 1.17448 0.81392 0.78658 0.22870 0.83356 0.91620 0.75575 0.14504 0.18888 0.17470 1.17436 0.81402 0.76036 0.31959 0.86133 0.90154 0.81597 -0.12411 -0.24161 0.19944 1.17432 0.81406 0.74514 0.56179 0.90640 0.93952 0.78779 0.04533 0.16315 0.26058 1.17435 0.81400 0.75040 0.55129 0.93092 0.92316 0.76688 0.11491 0.09243 0.24447 1.17435 0.81402 0.75107 0.59057 0.97330 0.89488 0.75366 0.12228 0.07950 0.22510 1.17435 0.81393 0.75146 0.57999 0.94528 0.92845 0.74834 0.15676 0.01958 0.19989 1.17439 0.81403 0.75379 0.53507 0.90705 0.94697 0.75820 -0.03480 0.14541 0.22596 1.17448 0.81396 0.74686 0.67553 0.77635 0.93855 0.82407 -0.04550 -0.03108 0.25249 1.17458 0.81418 0.79386 0.24711 0.84538 0.89272 0.72915 0.09646 0.02921 0.16421 1.17419 0.81430 0.72452 0.72776 0.92442 0.89009 0.92557 0.23147 0.18772 0.20059 0.51770 0.27137 0.48790 0.17692 0.51344 0.25197 0.51801 0.25716 0.50347 0.17884 0.50343 0.19417 0.51130 0.23112 0.49802 0.19154 0.50493 0.25715 0.50465 0.22343 0.50493 0.25713 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 Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.041675 -0.257922 -0.255630 -0.433299 -0.451485 0.316364 0.320491 0.286348 0.115748 -0.644736 -0.017814 0.519116 -0.398070 -0.362812 -0.378739 -0.318033 -0.226078 -0.125704 0.213123 -0.800628 0.210932 0.335180 0.234594 0.224829 0.317686 0.302400 0.257585 0.310446 0.237916 0.271920 0.237947 0.00000 -1.55998056e+00 -1.90271000e+00 -6.28738959e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9651 -4.8362 -0.0016 6.2539 -148.4716 -108.5432 -126.2376 8.3274 0.0077 0.0079 -20.7208 19.2076 1.5132 8.3274 0.0077 0.0079 -135.1848 30.2959 0.0263 -101.4922 -93.8144 -0.0426 -34.0909 18.1046 0.0116 -0.0107 -9904.2431 -1887.0224 -138.5870 654.1860 1.6245 48.3806 -0.4632 1.2813 -0.6625 -1902.9622 -1579.4495 -378.3600 -0.3423 0.3020 77.1639 0 -1297.1215967 4.711E-9 1.302E-4 -15.4054207,14.280385,1.1250358,6.1912415,0.0057008,0.0058678 C01 [X(C15H11Cl1N2O2)] -1.5599806 -1.90271 -0.0006287 @ 0.000126239 -0.000039010 -0.000000062 -0.000221551 -0.000175032 -0.000001443 0.000146945 -0.000265007 -0.000004488 0.000061267 0.000398971 -0.000000740 -0.000347844 -0.000226359 -0.000003455 -0.000002337 0.000185566 0.000000598 0.000212577 -0.000016540 -0.000000006 -0.000142878 -0.000314939 -0.000000408 -0.000148817 0.000069000 -0.000001007 -0.000055684 -0.000112978 -0.000000239 0.000239149 0.000069466 0.000003452 0.000180500 0.000210092 -0.000000044 -0.000047459 0.000053763 0.000000147 -0.000173315 -0.000034201 0.000000061 0.000029784 0.000002024 -0.000000327 0.000355568 0.000094555 -0.000000222 0.000217918 -0.000174408 -0.000000122 -0.000400462 0.000065291 0.000000225 -0.000092791 0.000203803 0.000013270 0.000330378 0.000193410 -0.000003978 0.000031836 -0.000031114 0.000000237 -0.000009103 -0.000074671 -0.000000065 0.000015360 -0.000002509 -0.000000073 -0.000056883 0.000017691 -0.000000011 -0.000039565 -0.000017858 -0.000000016 -0.000074756 -0.000046670 0.000000011 -0.000005669 0.000046167 0.000000013 0.000094690 0.000036490 -0.000001045 -0.000080805 -0.000060394 0.000021946 -0.000062183 0.000004183 -0.000000340 -0.000080109 -0.000058783 -0.000021870 275.6256999999998 AuxInfo=1/0/N:20,17,15,14,13,16,10,19,18,12,7,6,9,8,11,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s2s4s9;s5s10;s8;s7;s12s13;s9;s14;s1s16s17;s3s5;s19;s10;s4;s13;s14;s15;s16;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278046 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:20,17,15,14,13,16,10,19,18,12,7,6,9,8,11,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s2s4s9;s5s10;s8;s7;s12s13;s9;s14;s1s16s17;s3s5;s19;s10;s4;s13;s14;s15;s16;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22271.inp" -scrdir="/scratch/" chk=000278046-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278046 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000463 0.000137 0.007082 0.001649 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.332358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.9801878275 230 536 230 74 74 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 31 31 31 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 0 275.6256999999998 AuxInfo=1/0/N:20,17,15,14,13,16,10,19,18,12,7,6,9,8,11,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s2s4s9;s5s10;s8;s7;s12s13;s9;s14;s1s16s17;s3s5;s19;s10;s4;s13;s14;s15;s16;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427505 0.000000 11.418548 8.950349 0.000000 6.496169 2.323484 6.636774 0.000000 9.375408 7.812427 2.350082 5.660485 0.000000 6.132030 4.207444 5.408402 2.449939 3.749812 0.000000 4.659876 3.728192 6.824436 2.826819 4.978084 1.472614 0.000000 6.903890 3.638577 5.336447 1.404071 4.256445 1.430085 2.494032 0.000000 4.109051 2.443035 7.879663 2.431763 6.237659 2.508118 1.432423 2.856796 0.000000 7.041319 5.621552 4.385068 3.726430 2.429644 1.418004 2.549095 2.439106 3.830234 0.000000 5.261511 1.270071 7.835322 1.400261 6.578041 2.938644 2.551728 2.499964 1.488211 4.354334 0.000000 8.425927 6.412093 2.993457 4.237400 1.424183 2.474894 3.843321 2.833362 4.981783 1.412767 5.192718 0.000000 8.311161 4.764856 4.254820 2.444589 3.762758 2.469492 3.800788 1.417438 4.273845 2.806902 3.768560 2.439750 0.000000 4.100600 4.886172 7.411191 4.251060 5.287554 2.548261 1.425660 3.822236 2.443675 3.038267 3.829195 4.450695 5.014870 0.000000 8.992673 6.047773 2.903919 3.732875 2.500873 2.864945 4.336593 2.456082 5.160718 2.452257 4.953330 1.426054 1.401596 5.281262 0.000000 2.791117 2.858207 9.225918 3.715252 7.459934 3.818708 2.484047 4.273887 1.417714 5.030291 2.477353 6.280826 5.690443 2.827737 6.559252 0.000000 2.792095 5.109287 8.814433 5.090700 6.669914 3.833224 2.469561 4.962552 2.823203 4.441827 4.310292 5.853878 6.256179 1.404047 6.642003 2.452351 0.000000 1.819534 4.254854 9.619570 4.857950 7.625900 4.312499 2.840446 5.125823 2.426485 5.255902 3.764502 6.626184 6.521859 2.431495 7.173581 1.397359 1.415048 0.000000 10.768018 8.906614 1.265404 6.659338 1.400073 5.010582 6.316414 5.276317 7.518229 3.774377 7.712493 2.547018 4.470383 6.685299 3.073123 8.786574 8.069669 9.008931 0.000000 11.588905 10.250978 2.457132 8.058471 2.451807 6.196473 7.369414 6.658543 8.669906 4.841825 9.024483 3.839463 5.961274 7.493904 4.575396 9.852129 8.818444 9.900457 1.529284 0.000000 6.816907 6.286121 4.879663 4.619151 2.622410 2.176028 2.785324 3.436336 4.203714 1.096388 5.022181 2.165365 3.903199 2.717152 3.439945 5.194893 4.069383 5.123569 4.019753 4.779053 0.000000 7.311481 2.489689 6.874819 1.024831 6.225759 3.372667 3.851579 2.100747 3.350465 4.536895 2.054894 4.812754 2.630875 5.275465 4.027336 4.521832 6.083485 5.753803 7.077006 8.540899 5.502659 0.000000 8.996102 4.845529 4.687038 2.674159 4.655904 3.459390 4.670664 2.177703 4.891543 3.903342 4.074394 3.432937 1.096443 5.969121 2.161013 6.276556 7.139870 7.253128 5.150564 6.676034 4.999641 2.418684 0.000000 4.939304 5.866230 6.926970 4.926241 4.671113 2.798906 2.192973 4.212806 3.446461 2.737456 4.735184 4.096455 5.195570 1.093939 5.166267 3.921268 2.147311 3.412779 6.063785 6.705438 2.053453 5.940726 6.235397 0.000000 10.083107 6.943357 2.180412 4.621304 2.740004 3.955678 5.427431 3.450916 6.224159 3.436388 5.915808 2.178679 2.179123 6.349303 1.090839 7.630081 7.719887 8.264150 2.774294 4.295113 4.332746 4.743127 2.506714 6.173238 0.000000 2.965488 2.490146 10.030959 4.021589 8.387855 4.670382 3.459451 4.867679 2.162660 5.967519 2.635880 7.144431 6.252908 3.921380 7.265526 1.094087 3.457712 2.190602 9.679412 10.808558 6.223025 4.642089 6.686201 5.015096 8.305587 0.000000 2.914677 6.177795 9.391675 6.162527 7.146832 4.721415 3.461260 5.945350 3.917080 5.105094 5.403894 6.506018 7.182983 2.175822 7.435520 3.438316 1.093921 2.180335 8.538585 9.124368 4.528056 7.163054 8.113238 2.475746 8.490899 4.360184 0.000000 9.086315 8.152546 3.221848 6.140060 1.023004 3.960351 4.967775 4.758970 6.330505 2.543823 6.889498 2.079788 4.519406 4.994027 3.383192 7.432053 6.315714 7.408578 2.062213 2.503152 2.285478 6.819494 5.492672 4.210782 3.745489 8.427006 6.651474 0.000000 11.461752 10.442538 3.181715 8.317091 2.757681 6.336598 7.409819 6.922853 8.746366 4.960064 9.202334 4.130097 6.347302 7.410180 5.007481 9.865553 8.686276 9.822507 2.188595 1.105880 4.753822 8.859933 7.122046 6.564192 4.845467 10.849789 8.917773 2.555980 0.000000 12.643055 11.054140 2.564576 8.805871 3.369472 7.104873 8.343836 7.424593 9.602974 5.797735 9.855124 4.671542 6.574685 8.543266 5.173279 10.827189 9.883151 10.934769 2.148303 1.098999 5.826240 9.197717 7.162134 7.782516 4.678776 11.756274 10.212593 3.572069 1.792010 0.000000 11.462159 10.442604 3.181445 8.317111 2.757878 6.336798 7.410105 6.922894 8.746587 4.960332 9.202435 4.130208 6.347213 7.410602 5.007384 9.865828 8.686724 9.822881 2.188567 1.105881 4.754255 8.859872 7.121865 6.564696 4.845236 10.850021 8.918297 2.556403 1.791586 1.792000 0.000000 C15H11ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:20,17,15,14,13,16,10,19,18,12,7,6,9,8,11,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s2s4s9;s5s10;s8;s7;s12s13;s9;s14;s1s16s17;s3s5;s19;s10;s4;s13;s14;s15;s16;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6703383 0.1367881 0.1136886 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= 10731 NPrTT= 55067 LenC2= 9033 LenP2D= 29347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.90D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1296.74204825327 -1296.29235634626 0.449691907016 -1296.91709576363 -0.624739417372 -1297.03512471274 -0.118028949114 -1297.09557323596 -0.060448523217 -1297.11735786651 -0.021784630547 -1297.12098923758 -0.003631371069 -1297.12143760376 -0.000448366184 -1297.12154828762 -0.000110683862 -1297.12155353284 -0.000005245213 -1297.12162410518 -0.000070572343 -1297.12162348821 0.000000616970 -1297.12162436214 -0.000000873931 -1297.12162455391 -0.000000191772 -1297.12162463379 -0.000000079875 -1297.12162463990 -0.000000006115 -1297.12162464008 -0.000000000179 -1297.12162464013 -0.000000000054 -1297.12162464013 0.000000000006 -1297.12162464 19 1.291813215175e+03 -6.021144179952e+03 1.943229152310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035395. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 1.07D+03 1.97D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 2.73D+02 2.58D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 1.08D+00 1.60D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 1.73D-03 6.03D-03. 81 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 4.23D-07 5.97D-05. 21 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 3.42D-11 5.12D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 5.76D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 476 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.778 -2.545 211.867 0.001 0.000 77.274 689.007 -1.684 465.496 0.005 0.002 117.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2187.900S 2018-03-25T21:01:06.000+02:00 -100.71161 -18.75283 -18.74276 -14.05971 -14.05917 -10.02368 -10.01587 -9.98098 -9.97512 -9.97355 -9.95093 -9.94564 -9.94286 -9.93979 -9.93662 -9.93252 -9.93178 -9.92898 -9.92221 -9.91819 -9.19061 -7.01643 -7.00268 -7.00219 -0.96641 -0.96047 -0.88673 -0.87938 -0.82641 -0.79562 -0.77902 -0.72561 -0.71809 -0.71279 -0.67804 -0.67309 -0.61941 -0.60438 -0.59464 -0.56774 -0.54820 -0.52012 -0.51437 -0.50854 -0.47048 -0.46214 -0.43886 -0.42851 -0.42252 -0.42185 -0.41221 -0.41147 -0.40230 -0.40128 -0.39148 -0.37045 -0.37024 -0.36622 -0.36170 -0.35893 -0.35382 -0.34039 -0.33068 -0.32676 -0.31126 -0.30323 -0.27690 -0.26396 -0.25712 -0.24960 -0.22332 -0.21988 -0.21717 -0.19558 -0.09340 -0.08594 -0.06453 -0.03461 -0.02230 -0.01635 0.01014 0.02675 0.05546 0.06689 0.06999 0.08773 0.08941 0.11624 0.11936 0.12572 0.13068 0.13672 0.14569 0.15122 0.15537 0.16510 0.16607 0.17172 0.18158 0.18851 0.19359 0.21615 0.21858 0.23199 0.23592 0.23952 0.24403 0.24981 0.25843 0.26065 0.26423 0.27224 0.27408 0.28427 0.28775 0.28936 0.29344 0.30209 0.30821 0.31290 0.32373 0.33707 0.33822 0.34379 0.35667 0.36002 0.36582 0.36974 0.36975 0.37726 0.38496 0.38879 0.39290 0.39491 0.40868 0.41440 0.42477 0.43666 0.43839 0.45174 0.46891 0.47861 0.48816 0.50106 0.50215 0.51522 0.52312 0.52337 0.53119 0.54313 0.57472 0.57716 0.59516 0.59686 0.62440 0.63196 0.63818 0.64958 0.65040 0.66573 0.68391 0.68860 0.72001 0.73106 0.74629 0.75533 0.76791 0.79184 0.79430 0.80701 0.82089 0.82936 0.84897 0.85412 0.87035 0.89086 0.91922 0.93304 0.93788 0.96154 0.97162 0.99186 1.00410 1.01555 1.02433 1.03657 1.05795 1.06703 1.08253 1.10573 1.12436 1.13890 1.15669 1.16729 1.20730 1.24101 1.26677 1.27964 1.29078 1.36561 1.37436 1.41803 1.45295 1.49820 1.66550 1.71287 5.86725 5.90042 5.90294 8.81111 22.22866 22.39746 22.42253 22.48881 22.54599 22.56165 22.57021 22.59668 22.61416 22.65283 22.68327 22.71373 22.72834 22.75785 22.78884 31.46639 31.50283 41.52938 41.56743 217.71427 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 Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.041682 -0.257913 -0.255632 -0.433256 -0.451519 0.316436 0.320518 0.286266 0.115728 -0.644767 -0.017870 0.519102 -0.398081 -0.362833 -0.378661 -0.318079 -0.226060 -0.125674 0.213131 -0.800634 0.210937 0.335178 0.234590 0.224837 0.317674 0.302422 0.257589 0.310461 0.237919 0.271923 0.237950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N C C C C C C C C C C C C C C C -0.041682 -0.257913 -0.255632 -0.098078 -0.141059 0.316436 0.320518 0.286266 0.115728 -0.433830 -0.017870 0.519102 -0.163491 -0.137995 -0.060987 -0.015657 0.031529 -0.125674 0.213131 -0.052842 0.00000 -1.47767834e+00 -1.96738192e+00 1.37119425e-04 3.65777807e+02 -2.54530259e+00 2.11866689e+02 7.01578952e-04 8.62807481e-05 7.72742143e+01 -63.4045 -0.0006 0.0003 0.0017 0.8220 4.3819 10.3859 38.5661 53.2615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -63.3945 38.5623 53.2273 68.3442 89.8792 105.4189 148.4403 165.9735 166.1524 210.6783 214.2462 275.5806 310.0410 311.5184 339.7456 381.1584 385.9882 423.9089 455.7837 457.3958 491.2478 501.4423 516.8078 558.2323 577.7264 606.8033 612.0384 643.0271 644.6701 660.0094 682.4520 729.0281 739.8046 741.4659 783.9818 793.0712 829.0787 850.1624 850.9267 879.5870 890.0437 937.6790 942.2523 960.4629 986.9379 988.0929 1027.0043 1032.3508 1072.8762 1099.0356 1139.9356 1159.4863 1209.3135 1232.6627 1246.9049 1256.9295 1280.5569 1293.4950 1326.0313 1357.8432 1378.9635 1384.0090 1405.3419 1416.1152 1430.7029 1449.8786 1469.2003 1473.2151 1502.3921 1526.5635 1555.7151 1594.6373 1605.2840 1624.9809 1633.5263 1638.7787 2988.6509 3073.8276 3126.4511 3133.4212 3139.0425 3149.0720 3168.8533 3173.2496 3198.2452 3514.2575 3522.8301 1.0736 7.2419 4.9435 7.2899 6.4489 3.8544 5.6330 7.9975 5.7832 11.9760 5.0393 5.0572 10.1826 5.0503 7.1515 4.9703 4.5320 3.1871 5.9389 3.8661 7.5685 6.5789 3.1369 5.2777 3.1835 5.8829 2.2012 7.2869 1.5225 2.3340 6.5263 2.1569 6.0680 2.2881 3.1346 6.2498 1.6451 1.5171 4.8258 1.8437 5.1652 1.4185 6.2350 1.3638 1.7980 1.3193 2.8498 1.6503 1.8549 5.7883 1.7694 1.2773 2.6187 1.7828 1.7281 1.5529 2.2387 2.7548 2.2945 3.3423 1.2389 7.8538 4.6881 3.5839 2.8893 1.2120 1.0464 2.3266 3.6688 2.3646 7.0264 6.4207 6.7163 5.8663 5.0948 5.9586 1.0385 1.0984 1.0903 1.0912 1.0978 1.0873 1.0927 1.0967 1.0950 1.0765 1.0764 0.0025 0.0063 0.0083 0.0201 0.0307 0.0252 0.0731 0.1298 0.0941 0.3132 0.1363 0.2263 0.5767 0.2888 0.4864 0.4254 0.3978 0.3374 0.7269 0.4765 1.0761 0.9746 0.4936 0.9690 0.6260 1.2763 0.4858 1.7752 0.3728 0.5990 1.7909 0.6754 1.9567 0.7412 1.1351 2.3160 0.6662 0.6460 2.0587 0.8404 2.4108 0.7348 3.2615 0.7412 1.0318 0.7589 1.7710 1.0362 1.2580 4.1193 1.3547 1.0118 2.2564 1.5961 1.5830 1.4455 2.1629 2.7157 2.3771 3.6308 1.3880 8.8636 5.4552 4.2346 3.4845 1.5012 1.3308 2.9751 4.8791 3.2466 10.0195 9.6196 10.1973 9.1267 8.0100 9.4284 5.4653 6.1148 6.2793 6.3123 6.3736 6.3529 6.4650 6.5065 6.5990 7.8328 7.8705 0.0089 4.7961 1.8961 3.6252 3.0574 5.3927 0.0197 4.0989 0.2406 1.8547 3.3462 3.1612 2.4140 0.0307 4.2041 6.2010 0.0005 5.8960 20.4483 4.9500 22.6545 7.0165 0.0656 2.3980 5.4619 5.8117 56.0430 0.6573 23.7781 28.2255 15.0718 30.3176 5.0200 25.9971 8.5539 33.6580 37.6847 76.4935 17.0755 34.6179 1.5560 12.7341 6.5037 1.5126 40.7313 2.2871 0.1264 7.8995 3.8312 16.7620 19.2475 2.6680 19.7682 47.3820 90.0137 20.3367 2.3971 78.8208 151.0514 113.8180 55.9863 89.6632 28.6666 42.3455 179.9383 5.8913 20.4987 42.5111 261.7996 287.8991 7.9789 0.3491 165.4255 336.9281 178.9035 29.4780 8.0281 14.6857 13.8651 9.1348 7.3356 9.3175 2.8492 9.0094 14.3408 40.2325 9.4960 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.38 -0.32 0.35 0.00 0.00 -0.50 -0.38 0.32 0.34 0.00 0.00 0.19 0.00 0.00 0.11 0.00 0.00 0.37 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 0.14 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