Gaussian 09 GINC-KIMIK2073 CBGUSER 000184056 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.60670319999986 0 1 AuxInfo=1/0/N:18,17,19,15,16,14,13,11,12,10,9,7,6,8,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2/rA:28ClFOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s3s5s6;s3;s5s9;s1s7;s2s7;s9;s10;s11;s12;s13;s14s17;s15s16;s6;s13;s14;s15;s16;s4;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32151.inp" -scrdir="/scratch/" chk=000184056.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 000184056 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 35 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 6 6 7 7 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 11 12 8 9 6 25 8 10 7 8 20 11 12 10 13 14 15 16 17 21 18 22 19 23 19 24 18 27 28 26 1.7208 1.3296 1.4283 1.3954 1.4195 0.9917 1.3174 1.4201 1.5125 1.5079 1.1266 1.404 1.4024 1.4312 1.3919 1.3995 1.3948 1.4 1.3946 1.086 1.3933 1.0887 1.4003 1.0905 1.3961 1.0903 1.4128 1.091 1.0903 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 8 4 4 4 7 7 8 6 6 11 3 3 5 3 3 10 5 5 9 1 1 7 2 2 7 9 9 17 10 10 18 11 11 19 12 12 19 13 13 18 14 14 17 15 15 16 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 25 10 7 8 20 8 20 20 11 12 12 5 6 6 10 13 13 9 14 14 7 15 15 7 16 16 17 21 21 18 22 22 19 23 23 19 24 24 18 27 27 17 28 28 16 26 26 103.7359 111.596 105.8359 112.1914 109.492 102.9412 111.0794 110.3039 110.5599 120.8418 122.9228 116.2001 114.2119 114.4378 131.3026 108.3277 128.2315 123.4408 107.8877 132.393 119.7193 118.4516 119.0085 122.5386 118.9692 117.9225 123.1068 115.553 121.7876 122.6593 117.1728 120.6115 122.2157 119.1601 120.3494 120.4906 118.4926 120.7519 120.7555 122.0489 119.2043 118.7468 122.0651 119.3195 118.6154 120.4924 119.6781 119.8293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 25 25 25 10 10 8 8 4 4 8 8 20 20 4 4 7 7 20 20 6 6 12 12 6 6 11 11 3 3 13 13 3 3 10 10 5 5 9 9 1 1 7 7 2 2 7 7 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 13 13 27 27 3 3 3 3 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 6 6 6 8 8 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 5 6 10 13 7 8 20 3 6 9 14 11 12 11 12 11 12 3 5 3 5 3 5 1 15 1 15 2 16 2 16 5 14 5 14 17 21 17 21 18 22 18 22 19 23 19 23 19 24 19 24 18 27 18 27 17 28 17 28 16 26 16 26 15 26 15 26 14 28 14 28 -0.3224 -178.1006 0.2274 -179.7381 -76.651 47.1587 164.7772 0.273 177.5801 -0.1122 179.8519 -178.4709 -0.7146 58.6105 -123.6332 -64.3405 113.4159 121.949 -55.3533 -113.5907 69.107 9.2127 -168.0896 -0.5774 178.9889 -178.4785 1.0879 0.7137 -178.8268 178.5667 -0.9737 -0.0832 179.9473 179.8843 -0.0851 -179.9468 -0.0107 0.0924 -179.9715 -179.9295 0.0414 0.0311 -179.998 179.0972 -0.8852 -0.4668 179.5507 -179.3102 0.649 0.2348 -179.806 -0.0519 179.9395 -179.9875 0.0039 0.0067 -179.9947 -179.9637 0.0349 -0.3354 179.855 179.6471 -0.1626 0.4463 -179.7444 -179.5129 0.2965 0.0043 -179.9943 -179.9871 0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8217 LenP2D= 26740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.48D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00680 0.01213 0.01506 0.01562 0.01785 0.01843 0.01928 0.02010 0.02063 0.02066 0.02068 0.02103 0.02111 0.02114 0.02126 0.02138 0.02150 0.02178 0.02197 0.02432 0.03234 0.04453 0.06005 0.06516 0.08527 0.15179 0.15747 0.15994 0.16000 0.16000 0.16002 0.16006 0.16168 0.16625 0.20199 0.21339 0.22000 0.22033 0.22615 0.23566 0.24188 0.24359 0.24956 0.25116 0.25461 0.26849 0.29608 0.31059 0.31546 0.32213 0.32988 0.34646 0.34695 0.34754 0.34779 0.34783 0.34950 0.35133 0.35306 0.37428 0.41044 0.41950 0.42367 0.42582 0.42686 0.43486 0.45075 0.45565 0.45940 0.46134 0.46230 0.46745 0.48222 0.48736 0.49831 0.54779 0.58575 RFO step: Lambda=-6.04226262D-07. 1 2 0.00091039 0.00000052 0.00000074 0.00000062 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 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 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 3.45271 2.67835 2.71174 2.66877 2.78111 1.87788 2.49975 2.68740 2.88603 2.84839 2.08186 2.67401 2.67056 2.69286 2.64582 2.66520 2.66203 2.64580 2.67416 2.06522 2.66881 2.06633 2.66858 2.06524 2.66910 2.06532 2.69326 2.06947 2.06928 2.06751 1.80666 1.89253 1.83749 1.97681 1.94592 1.80558 1.94075 1.90709 1.88015 2.14970 2.12897 2.00451 1.99710 2.02063 2.26472 1.88078 2.24240 2.16000 1.90274 2.28508 2.09536 2.08405 2.04887 2.15017 2.05952 2.04751 2.17612 2.01762 2.13416 2.13140 2.04607 2.10916 2.12796 2.07648 2.09520 2.11150 2.05893 2.09227 2.13198 2.12482 2.07769 2.08068 2.12251 2.08414 2.07654 2.10010 2.09004 2.09305 0.00522 -3.09926 -0.00239 -3.13926 -1.05566 1.14902 -3.11820 -0.00567 3.09244 0.00384 -3.14089 -2.36365 0.77556 1.71212 -1.43185 -0.36103 2.77819 1.46912 -1.62851 -2.58975 0.59580 -0.50051 2.68504 -0.02831 3.12848 3.11551 -0.01089 0.00523 -3.12622 -3.13856 0.01318 -0.00075 -3.13960 3.13640 -0.00246 3.13789 -0.00509 0.00171 -3.14128 -3.13680 0.00499 0.00137 -3.14003 -3.12289 0.01539 0.00379 -3.14111 -3.13949 0.00731 -0.00798 3.13882 -0.00002 3.14105 -3.14022 0.00085 0.00023 -3.14134 -3.14155 0.00005 0.00216 -3.14100 -3.13609 0.00394 -0.00024 -3.14026 3.13602 -0.00400 -0.00094 3.14064 3.14118 -0.00043 -0.00014 -0.00004 -0.00030 0.00012 -0.00027 -0.00002 0.00014 -0.00001 0.00011 0.00014 0.00003 -0.00011 0.00009 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00007 -0.00002 -0.00003 0.00006 -0.00006 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00006 0.00001 0.00003 -0.00004 -0.00002 0.00005 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00034 -0.00073 0.00009 -0.00048 -0.00004 0.00016 0.00000 0.00030 0.00018 0.00004 0.00005 0.00018 0.00005 -0.00004 0.00004 -0.00009 0.00006 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00013 0.00005 -0.00017 0.00015 0.00017 0.00026 -0.00007 -0.00012 -0.00042 0.00009 -0.00012 0.00003 0.00017 0.00003 -0.00023 -0.00016 -0.00001 0.00017 0.00003 0.00012 -0.00015 -0.00011 0.00016 -0.00004 0.00013 -0.00006 -0.00008 -0.00007 -0.00003 0.00010 0.00002 0.00000 -0.00002 0.00007 0.00014 -0.00021 0.00002 0.00011 -0.00012 -0.00004 0.00006 -0.00003 0.00007 -0.00005 -0.00002 0.00001 -0.00012 0.00011 0.00005 0.00074 -0.00005 -0.00010 0.00100 0.00118 0.00091 -0.00002 -0.00083 -0.00001 0.00010 -0.00135 -0.00137 -0.00165 -0.00167 -0.00102 -0.00104 0.00169 0.00250 0.00197 0.00279 0.00152 0.00234 0.00046 0.00015 0.00047 0.00016 -0.00047 -0.00061 -0.00048 -0.00062 0.00004 -0.00006 0.00009 -0.00002 -0.00004 0.00003 -0.00009 -0.00002 0.00004 0.00002 0.00017 0.00015 0.00004 -0.00003 0.00034 0.00027 0.00041 0.00042 0.00054 0.00056 0.00004 0.00008 -0.00002 0.00001 -0.00021 -0.00011 -0.00019 -0.00009 -0.00043 -0.00026 -0.00036 -0.00019 0.00001 -0.00015 0.00000 -0.00017 0.00011 0.00001 0.00007 -0.00003 -0.00013 0.00010 -0.00061 0.00028 -0.00041 -0.00002 0.00023 0.00004 0.00010 0.00036 0.00005 -0.00019 0.00002 -0.00008 -0.00003 0.00006 0.00009 -0.00002 0.00005 0.00001 0.00003 0.00000 0.00000 0.00002 0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00021 0.00002 -0.00008 0.00040 -0.00024 0.00000 -0.00012 -0.00027 0.00024 -0.00005 -0.00007 0.00012 0.00001 0.00016 -0.00014 -0.00022 0.00003 0.00019 0.00009 0.00005 -0.00013 -0.00003 0.00014 -0.00011 0.00004 -0.00001 -0.00003 -0.00007 0.00000 0.00007 0.00001 0.00005 -0.00006 0.00009 -0.00003 -0.00005 0.00000 -0.00004 0.00004 -0.00005 0.00007 -0.00001 0.00005 -0.00002 -0.00004 -0.00006 0.00000 0.00006 -0.00010 -0.00081 -0.00005 0.00009 0.00105 0.00100 0.00118 0.00020 0.00104 -0.00022 -0.00030 0.00073 0.00104 0.00083 0.00115 0.00078 0.00110 -0.00139 -0.00224 -0.00115 -0.00200 -0.00140 -0.00225 0.00066 0.00052 0.00036 0.00023 -0.00057 -0.00016 -0.00027 0.00013 0.00017 0.00023 0.00004 0.00010 0.00005 -0.00016 0.00021 0.00000 -0.00031 0.00004 -0.00039 -0.00004 -0.00056 -0.00004 -0.00043 0.00009 0.00013 0.00022 -0.00028 -0.00019 -0.00022 -0.00024 -0.00001 -0.00003 0.00038 0.00026 0.00003 -0.00010 0.00027 0.00021 -0.00025 -0.00030 0.00006 0.00012 -0.00002 0.00003 -0.00008 0.00005 -0.00005 0.00007 -0.00048 -0.00024 -0.00134 0.00037 -0.00090 -0.00006 0.00039 0.00003 0.00040 0.00054 0.00009 -0.00015 0.00020 -0.00003 -0.00007 0.00009 0.00000 0.00004 0.00005 0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 0.00001 0.00004 0.00000 0.00003 0.00000 0.00034 0.00007 -0.00025 0.00055 -0.00007 0.00026 -0.00019 -0.00039 -0.00017 0.00004 -0.00019 0.00015 0.00017 0.00020 -0.00037 -0.00038 0.00002 0.00036 0.00012 0.00017 -0.00029 -0.00014 0.00030 -0.00015 0.00018 -0.00007 -0.00011 -0.00014 -0.00003 0.00017 0.00003 0.00005 -0.00008 0.00016 0.00011 -0.00026 0.00002 0.00007 -0.00009 -0.00009 0.00013 -0.00004 0.00012 -0.00006 -0.00006 -0.00006 -0.00012 0.00017 -0.00005 -0.00007 -0.00010 -0.00001 0.00205 0.00218 0.00209 0.00018 0.00022 -0.00024 -0.00019 -0.00063 -0.00033 -0.00082 -0.00052 -0.00024 0.00006 0.00030 0.00026 0.00082 0.00079 0.00012 0.00009 0.00111 0.00067 0.00083 0.00039 -0.00104 -0.00077 -0.00076 -0.00049 0.00021 0.00017 0.00012 0.00008 0.00001 -0.00013 0.00012 -0.00002 -0.00027 0.00006 -0.00022 0.00011 -0.00052 -0.00008 -0.00009 0.00035 0.00054 0.00064 0.00027 0.00037 -0.00017 -0.00016 -0.00003 -0.00002 0.00017 0.00015 -0.00017 -0.00019 -0.00016 -0.00005 -0.00061 -0.00050 0.00008 -0.00003 -0.00002 -0.00014 0.00003 0.00005 0.00002 0.00004 3.45223 2.67811 2.71040 2.66914 2.78021 1.87782 2.50014 2.68744 2.88643 2.84894 2.08195 2.67387 2.67076 2.69282 2.64576 2.66530 2.66203 2.64584 2.67420 2.06523 2.66881 2.06634 2.66861 2.06527 2.66910 2.06533 2.69330 2.06947 2.06931 2.06751 1.80700 1.89261 1.83724 1.97736 1.94586 1.80584 1.94056 1.90670 1.87998 2.14974 2.12878 2.00466 1.99727 2.02083 2.26435 1.88040 2.24241 2.16036 1.90286 2.28525 2.09508 2.08391 2.04918 2.15001 2.05969 2.04744 2.17601 2.01748 2.13413 2.13157 2.04610 2.10921 2.12787 2.07664 2.09531 2.11124 2.05895 2.09234 2.13189 2.12473 2.07782 2.08064 2.12263 2.08408 2.07648 2.10004 2.08992 2.09322 0.00517 -3.09933 -0.00249 -3.13927 -1.05360 1.15120 -3.11611 -0.00549 3.09266 0.00360 -3.14108 -2.36428 0.77523 1.71130 -1.43237 -0.36127 2.77825 1.46941 -1.62826 -2.58893 0.59659 -0.50039 2.68513 -0.02720 3.12915 3.11634 -0.01050 0.00419 -3.12699 -3.13932 0.01269 -0.00054 -3.13943 3.13652 -0.00237 3.13790 -0.00523 0.00183 -3.14130 -3.13707 0.00505 0.00115 -3.13992 -3.12341 0.01532 0.00371 -3.14075 -3.13896 0.00794 -0.00771 3.13919 -0.00020 3.14089 -3.14026 0.00083 0.00040 -3.14119 3.14146 -0.00013 0.00200 -3.14105 -3.13669 0.00344 -0.00016 -3.14029 3.13600 -0.00413 -0.00091 3.14069 3.14120 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000047 0.003575 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.549104e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 5 6 6 6 7 7 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 11 12 8 9 6 25 8 10 7 8 20 11 12 10 13 14 15 16 17 21 18 22 19 23 19 24 18 27 28 26 1.8271 1.4173 1.435 1.4123 1.4717 0.9937 1.3228 1.4221 1.5272 1.5073 1.1017 1.415 1.4132 1.425 1.4001 1.4104 1.4087 1.4001 1.4151 1.0929 1.4123 1.0935 1.4122 1.0929 1.4124 1.0929 1.4252 1.0951 1.095 1.0941 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 6 8 4 4 4 7 7 8 6 6 11 3 3 5 3 3 10 5 5 9 1 1 7 2 2 7 9 9 17 10 10 18 11 11 19 12 12 19 13 13 18 14 14 17 15 15 16 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 25 10 7 8 20 8 20 20 11 12 12 5 6 6 10 13 13 9 14 14 7 15 15 7 16 16 17 21 21 18 22 22 19 23 23 19 24 24 18 27 27 17 28 28 16 26 26 103.5137 108.4342 105.2802 113.263 111.4933 103.4524 111.197 109.2685 107.7247 123.1685 121.9812 114.8502 114.4252 115.7737 129.7589 107.7609 128.4799 123.7586 109.019 130.9253 120.0555 119.4074 117.3918 123.1954 118.0016 117.3135 124.6825 115.601 122.2786 122.1204 117.231 120.8462 121.9229 118.9735 120.0464 120.9798 117.9678 119.8782 122.1533 121.7431 119.0428 119.2141 121.6107 119.4124 118.9769 120.3267 119.7503 119.923 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 9 9 8 8 25 25 25 10 10 8 8 4 4 8 8 20 20 4 4 7 7 20 20 6 6 12 12 6 6 11 11 3 3 13 13 3 3 10 10 5 5 9 9 1 1 7 7 2 2 7 7 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 13 13 27 3 3 3 3 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 6 6 6 8 8 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 5 6 10 13 7 8 20 3 6 9 14 11 12 11 12 11 12 3 5 3 5 3 5 1 15 1 15 2 16 2 16 5 14 5 14 17 21 17 21 18 22 18 22 19 23 19 23 19 24 19 24 18 27 18 27 17 28 17 28 16 26 16 26 15 26 15 26 14 28 14 0.299 -177.5746 -0.1369 -179.8664 -60.4847 65.8337 -178.6595 -0.3251 177.1838 0.22 -179.9597 -135.4273 44.4363 98.0973 -82.0392 -20.6852 159.1784 84.1742 -93.307 -148.3819 34.1368 -28.6771 153.8417 -1.622 179.2487 178.5055 -0.6238 0.2995 -179.1192 -179.8263 0.7549 -0.0429 -179.8861 179.7023 -0.1408 179.7879 -0.2919 0.0978 -179.982 -179.7253 0.2858 0.0784 -179.9105 -178.9284 0.882 0.2173 -179.9723 -179.8796 0.4186 -0.4572 179.841 -0.0013 179.9688 -179.9216 0.0485 0.0134 -179.9857 180.0022 0.003 0.124 -179.9659 -179.6846 0.2255 -0.0136 -179.9235 179.6809 -0.229 -0.0538 179.9454 179.9762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.60670319999986 AuxInfo=1/0/N:18,17,19,15,16,14,13,11,12,10,9,7,6,8,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2/rA:28ClFOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s3s5s6;s3;s5s9;s1s7;s2s7;s9;s10;s11;s12;s13;s14s17;s15s16;s6;s13;s14;s15;s16;s4;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.043147 0.000000 2.837573 5.260759 0.000000 4.423127 2.417645 3.455493 0.000000 3.833979 4.361203 2.306320 3.064743 0.000000 3.006903 2.870504 2.468987 1.419458 2.575168 0.000000 2.689680 2.353935 3.483679 2.434012 3.241851 1.512524 0.000000 2.968426 3.991247 1.428344 2.391007 1.317396 1.507874 2.490375 0.000000 3.707779 6.203904 1.395402 4.449346 2.305119 3.622499 4.525209 2.221223 0.000000 4.233932 5.767577 2.291594 4.278875 1.420120 3.678738 4.423930 2.184793 1.431185 0.000000 1.720823 3.602634 3.659719 3.743283 3.791147 2.536966 1.403968 3.060130 4.609989 4.685448 0.000000 3.970072 1.329616 4.790143 2.814279 4.102384 2.561321 1.402438 3.624379 5.757275 5.430269 2.382561 0.000000 4.546326 7.580665 2.507688 5.760004 3.640767 4.924083 5.814874 3.590756 1.391915 2.486222 5.733074 7.094118 0.000000 5.415007 6.887523 3.608950 5.525042 2.579756 5.037659 5.688361 3.565106 2.447998 1.399472 5.884418 6.589401 2.892528 0.000000 2.689696 4.104052 4.999710 4.887027 4.916771 3.834712 2.454185 4.374287 5.837889 5.804034 1.394769 2.774678 6.903019 6.874875 0.000000 4.509060 2.339063 5.900403 4.212948 5.173380 3.859997 2.464070 4.801779 6.804110 6.438960 2.788413 1.399994 8.095976 7.505368 2.427799 0.000000 5.627792 8.423917 3.702030 6.696537 4.174024 5.966129 6.786322 4.514820 2.357301 2.782886 6.711126 7.976576 1.394576 2.455101 7.790055 8.929584 0.000000 5.991171 8.127490 4.122198 6.598676 3.767771 6.011815 6.733277 4.504484 2.745289 2.383460 6.774366 7.761758 2.455991 1.393336 7.777451 8.673431 1.412810 0.000000 3.989693 3.605213 5.972381 5.065987 5.504351 4.344747 2.832517 5.091424 6.823612 6.586195 2.410316 2.402926 7.997701 7.618847 1.400325 1.396143 8.831758 8.666148 0.000000 2.990192 3.577661 2.513552 2.000124 3.438773 1.126647 2.177083 2.176290 3.866892 4.296118 2.889265 3.255298 4.999811 5.692635 4.198717 4.470791 6.204340 6.488951 4.837539 0.000000 4.653788 8.086998 2.832817 6.194790 4.471784 5.294970 6.209672 4.148545 2.170127 3.472840 6.034723 7.556273 1.086019 3.978507 7.210715 8.553871 2.181489 3.451731 8.388021 5.140680 0.000000 6.073325 6.924718 4.458442 5.816233 2.913471 5.486947 6.008862 4.117463 3.441753 2.166921 6.291732 6.716437 3.981246 1.088721 7.170092 7.559530 3.450585 2.178096 7.752769 6.284570 5.067213 0.000000 2.836914 5.194489 5.471358 5.858874 5.587920 4.698169 3.436383 5.064342 6.210796 6.283464 2.161354 3.865107 7.120734 7.274417 1.090458 3.417267 7.976960 8.044002 2.167854 4.954370 7.353851 7.618604 0.000000 5.599315 2.591095 6.882709 4.833118 5.983589 4.731028 3.446320 5.709217 7.763965 7.299780 3.878694 2.170212 9.083745 8.308249 3.419565 1.090329 9.874624 9.534727 2.166777 5.357327 9.577306 8.260100 4.323516 0.000000 4.875527 2.393655 3.774109 0.991714 2.730844 2.008629 2.786553 2.514249 4.511691 4.028032 4.102846 2.951551 5.859444 5.128708 5.158716 4.291164 6.620351 6.316775 5.225108 2.856282 6.446497 5.252075 6.150247 4.815249 0.000000 4.849600 4.492104 6.999252 6.129253 6.493901 5.436195 3.923989 6.146724 7.800297 7.535285 3.399876 3.396577 8.932954 8.494453 2.160050 2.157911 9.721490 9.527122 1.091493 5.906190 9.318323 8.576744 2.494063 2.496662 6.254650 0.000000 6.447521 9.494054 4.630745 7.724633 5.264230 6.978127 7.802724 5.556119 3.356027 3.873241 7.652611 9.023776 2.149391 3.425729 8.702902 9.957947 1.091006 2.160776 9.798777 7.133964 2.513255 4.331585 8.808606 10.919725 7.680362 10.664853 0.000000 6.994301 9.033213 5.212113 7.576763 4.700423 7.046159 7.722400 5.541469 3.834973 3.377392 7.749044 8.691669 3.425123 2.148913 8.683289 9.555799 2.158736 1.090268 9.537960 7.562060 4.332466 2.507799 8.914105 10.380677 7.221678 10.355063 2.459678 0.000000 0.7144775 0.2187275 0.1954763 -10.00591 -10.00418 -9.99399 -9.97463 -9.97407 -9.95116 -9.93960 -9.92816 -9.92442 -9.92370 -9.92291 -9.92101 -9.92035 -9.91670 -9.19960 -7.02479 -7.01168 -7.01061 -1.15050 -1.04717 -0.96107 -0.86977 -0.84932 -0.79650 -0.78727 -0.73548 -0.70119 -0.69752 -0.68418 -0.65098 -0.58736 -0.57432 -0.57220 -0.56451 -0.54767 -0.50431 -0.49006 -0.48026 -0.46917 -0.46224 -0.45613 -0.43619 -0.42678 -0.42075 -0.41327 -0.41213 -0.40317 -0.40212 -0.37098 -0.36747 -0.36065 -0.35295 -0.34137 -0.33213 -0.32493 -0.31987 -0.31288 -0.30269 -0.29202 -0.27983 -0.25220 -0.23971 -0.23276 -0.23040 -0.22753 -0.22420 -0.07679 -0.05786 -0.04806 -0.03927 -0.02000 0.01077 0.03847 0.06599 0.07671 0.08647 0.09465 0.10083 0.11278 0.12290 0.12600 0.12994 0.13840 0.13978 0.14094 0.15747 0.16111 0.17363 0.18792 0.19888 0.20680 0.21306 0.21698 0.23863 0.24984 0.25088 0.25921 0.26284 0.26719 0.27683 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22403 0.97473 1.00909 1.08923 0.93392 1.79488 1.79575 1.79835 0.22739 0.22755 0.22712 0.82934 0.83790 0.87385 0.76272 0.80456 0.82374 1.13091 0.86135 1.02476 0.90563 1.41758 1.41381 1.11916 0.48562 0.48357 0.30316 1.13243 0.85915 0.96035 0.90670 1.04356 1.18430 1.18608 0.20844 0.35453 0.39368 1.13228 0.85949 0.94417 0.90209 1.31485 1.15836 0.99166 0.48042 0.34878 0.26292 1.15976 0.83029 0.88679 0.75420 0.91828 1.06886 0.93681 -0.03708 0.22188 0.28156 1.17433 0.81399 0.73577 0.64628 0.87602 0.96981 0.75088 0.06883 0.23648 0.03845 1.17426 0.81391 0.74935 0.34131 0.87065 0.85610 0.90781 0.07513 0.07855 -0.21055 1.17453 0.81381 0.79164 0.34555 0.90562 0.78636 0.80163 -0.10531 0.11779 0.23542 1.17436 0.81386 0.77313 0.30219 0.79541 0.89746 0.87675 -0.04134 0.05519 0.13075 1.17432 0.81398 0.76310 0.37651 0.87986 0.89647 0.83251 -0.06062 0.08857 0.19624 1.17433 0.81380 0.74520 0.69017 0.84893 0.84203 0.91654 0.10549 0.14228 0.03980 1.17441 0.81384 0.78154 0.28677 0.92343 0.90246 0.70844 0.05995 0.08769 0.05166 1.17431 0.81411 0.74934 0.54333 0.89590 0.93143 0.82110 0.04791 0.18026 0.21045 1.17435 0.81406 0.75225 0.54920 0.89591 0.92626 0.81107 0.04377 0.18903 0.19116 1.17433 0.81408 0.75059 0.51065 0.85305 0.83632 0.94900 0.08058 0.11918 0.16154 1.17431 0.81412 0.75026 0.53293 0.86990 0.84966 0.92978 0.18910 0.21037 0.06830 1.17439 0.81414 0.75622 0.51556 0.91597 0.89352 0.80618 0.10558 0.01455 0.21169 1.17438 0.81414 0.75490 0.51356 0.92256 0.89564 0.80393 0.13605 0.03569 0.17036 1.17439 0.81414 0.75697 0.51627 0.86169 0.83267 0.92332 0.15328 0.16685 -0.02115 0.49911 0.20431 0.51414 0.22480 0.51430 0.22604 0.51313 0.22903 0.51076 0.22759 0.47889 0.15691 0.51590 0.24421 0.51699 0.24738 0.51732 0.24759 0.7016 -1.2050 2.4483 2.8175 -94.4912 -111.2548 -117.4840 7.3935 -3.0910 3.2516 13.2521 -3.5115 -9.7406 7.3935 -3.0910 3.2516 64.7847 -36.2772 -40.2885 11.4506 -48.9267 26.7250 12.8998 -24.6227 -11.2696 15.3597 -4795.0125 -812.7938 -1216.1867 -245.7113 -57.7822 -372.6543 -60.1457 -208.8274 -60.8293 -900.7567 -1095.8893 -345.2943 -1.7513 -26.1638 -81.8144 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 0 268.60670319999986 AuxInfo=1/0/N:18,17,19,15,16,14,13,11,12,10,9,7,6,8,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2/rA:28ClFOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s3s5s6;s3;s5s9;s1s7;s2s7;s9;s10;s11;s12;s13;s14s17;s15s16;s6;s13;s14;s15;s16;s4;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.233084 0.000000 4.336982 4.727235 0.000000 4.400222 2.766808 3.212050 0.000000 4.658646 3.266027 2.319242 3.381816 0.000000 3.163516 2.887845 2.492421 1.471700 2.563631 0.000000 2.807046 2.426249 3.745946 2.504735 3.017730 1.527220 0.000000 3.854494 3.369984 1.434991 2.462398 1.322812 1.507304 2.503808 0.000000 5.372238 5.331436 1.412254 4.339103 2.318152 3.648385 4.691948 2.236245 0.000000 5.531195 4.604157 2.291913 4.412002 1.422113 3.672066 4.352097 2.182606 1.424998 0.000000 1.827094 3.684392 4.485773 3.717829 3.968389 2.588309 1.415027 3.456698 5.430709 5.172921 0.000000 4.087024 1.417320 4.699545 3.018721 3.362232 2.572108 1.413198 3.301763 5.436650 4.783805 2.383312 0.000000 6.438699 6.697716 2.532880 5.569534 3.660964 4.964016 6.060087 3.614500 1.400108 2.491649 6.716833 6.836520 0.000000 6.741650 5.521277 3.625928 5.718533 2.576683 5.032775 5.555667 3.569929 2.456193 1.410365 6.325550 5.792437 2.909951 0.000000 2.773256 4.199300 5.805517 4.888903 4.947664 3.894729 2.483824 4.690099 6.628050 6.182047 1.408688 2.782130 7.918033 7.182332 0.000000 4.634085 2.406277 5.975996 4.365862 4.465143 3.885767 2.491822 4.575252 6.632349 5.852154 2.807737 1.400097 8.020983 6.705452 2.450173 0.000000 7.482540 7.330614 3.745216 6.627964 4.203261 6.013027 6.948394 4.552005 2.382238 2.804933 7.615675 7.549735 1.415103 2.477042 8.698064 8.637561 0.000000 7.612458 6.833638 4.162703 6.689888 3.789359 6.041186 6.738963 4.535170 2.770375 2.409662 7.450056 7.109348 2.481108 1.412273 8.379728 8.069796 1.425214 0.000000 4.095116 3.693697 6.438430 5.142239 5.148572 4.394951 2.867927 5.141352 7.150325 6.472851 2.430189 2.410403 8.500531 7.347717 1.412153 1.412425 9.160038 8.658050 0.000000 2.618524 3.926002 2.544813 2.033211 3.358589 1.101673 2.157895 2.120553 3.887074 4.244249 2.698436 3.437216 5.055474 5.643883 4.094211 4.629258 6.252508 6.494645 4.878693 0.000000 6.652658 7.386274 2.868257 5.889587 4.503517 5.356435 6.574539 4.184950 2.188369 3.485772 7.164326 7.482316 1.092869 4.002804 8.435308 8.711992 2.200329 3.479929 9.132543 5.243947 0.000000 7.159560 5.421607 4.474718 6.135524 2.905781 5.468555 5.742255 4.118338 3.453405 2.183166 6.511516 5.736197 4.003391 1.093453 7.190863 6.479351 3.475812 2.196198 7.170612 6.207606 5.096232 0.000000 2.877150 5.292112 6.505087 5.818485 5.812034 4.760595 3.463190 5.519153 7.321872 6.951288 2.172663 3.874877 8.540735 7.921209 1.092879 3.445796 9.325381 9.053906 2.185717 4.776338 9.003237 7.950278 0.000000 5.726701 2.613552 6.760817 5.008318 5.055631 4.735083 3.465020 5.331395 7.315095 6.409516 3.900124 2.163169 8.696302 7.125668 3.453403 1.092919 9.211237 8.525118 2.198284 5.568129 9.446822 6.762664 4.369255 0.000000 5.048388 2.047888 3.645192 0.993733 3.241187 2.019487 2.694792 2.690788 4.536394 4.338100 4.062344 2.731800 5.801490 5.515457 5.073309 4.056247 6.701477 6.582164 5.061460 2.868289 6.258882 5.789357 6.089908 4.516833 0.000000 4.946693 4.578231 7.500169 6.202946 6.123761 5.489014 3.961994 6.202340 8.159741 7.417114 3.423199 3.407432 9.495445 8.196297 2.173593 2.175696 10.092418 9.518603 1.094077 5.952243 10.152431 7.926575 2.517637 2.539932 6.080349 0.000000 8.389168 8.410901 4.675272 7.610863 5.297375 7.030534 8.007341 5.596138 3.382308 3.899751 8.637006 8.639549 2.169432 3.456741 9.728416 9.729008 1.095115 2.180380 10.228342 7.197319 2.528019 4.367477 10.316799 10.304278 7.713068 11.154837 0.000000 8.592459 7.646202 5.257039 7.706258 4.721443 7.073957 7.689729 5.573379 3.865037 3.407484 8.382380 7.961513 3.458697 2.170826 9.228906 8.837777 2.177708 1.095016 9.435075 7.564071 4.369194 2.528351 9.886871 9.216425 7.532683 10.237234 2.490201 0.000000 0.6049524 0.2060211 0.1872243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8146 LenP2D= 26497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.04D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1302.51234382758 -1302.47934917830 0.032994649281 -1302.73360036362 -0.254251185321 -1302.73545210611 -0.001851742484 -1302.80931392197 -0.073861815858 -1302.81470489394 -0.005390971975 -1302.81549325307 -0.000788359128 -1302.81554946572 -0.000056212648 -1302.81555945481 -0.000009989089 -1302.81560442967 -0.000044974859 -1302.81560481537 -0.000000385707 -1302.81560475050 0.000000064876 -1302.81560505953 -0.000000309034 -1302.81560506242 -0.000000002891 -1302.81560506269 -0.000000000267 -1302.81560506272 -0.000000000027 -1302.81560506273 -0.000000000010 -1302.81560506 17 1.298554935909e+03 -6.079820735159e+03 1.970282470579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76023245e-01 -4.74067431e-01 9.63232934e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.022227889 0.025504321 0.033015030 -0.009578812 -0.011421315 -0.058387142 0.004518648 0.004823809 -0.007401276 0.008792280 0.008312162 -0.031765950 -0.004818102 -0.006303126 -0.004186200 0.002102939 0.007775756 0.003719717 -0.003593691 -0.000066920 0.006464400 0.003694079 0.013376991 0.007285169 0.002667159 -0.006970446 -0.002187673 -0.009334272 0.012336578 0.001553794 -0.021007800 -0.018605837 -0.014620076 -0.002326711 -0.000632350 0.041755164 -0.008559440 0.007608334 0.000433334 -0.007240897 -0.009707671 -0.007092133 -0.002864857 -0.002518801 0.009187905 -0.003719364 -0.003465444 -0.002145573 0.013008139 0.000085309 0.004831287 0.012192417 -0.002165065 0.003474748 -0.006238220 -0.005257188 0.006233515 0.007005178 -0.013167501 0.005312555 0.000249484 0.004406563 0.002029437 0.000726957 -0.003100258 -0.001155841 0.000495616 0.000714876 0.002151688 -0.000212175 -0.000215227 -0.003470927 -0.001902460 0.000205617 0.002186662 -0.001325391 -0.001034308 0.001136458 0.002240446 0.001232724 0.001389001 0.002800960 -0.001751582 0.000252928 0.058387142 0.011896614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1302.84451775565 -1302.84508562343 -0.000567867775 -1302.84508662985 -0.000001006422 -1302.84508752286 -0.000000893012 -1302.84509032651 -0.000002803647 -1302.84495908634 0.000131240165 -1302.84495948269 -0.000000396349 -1302.84495924588 0.000000236809 -1302.84495953635 -0.000000290469 -1302.84495954150 -0.000000005144 -1302.84495954187 -0.000000000376 -1302.84495954194 -0.000000000070 -1302.84495954192 0.000000000017 -1302.84495954 13 1.297616394988e+03 -5.990670667521e+03 1.926203908428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V 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-0.83150 0.11728 -0.06840 0.57574 -0.40082 -0.95926 -0.19123 -0.27294 -0.07987 -0.49486 0.72822 0.07686 0.51056 0.06649 0.38060 0.06521 0.38878 -0.07385 -0.68511 -0.00313 0.55284 -0.93517 -3.02982 -0.65695 0.38762 -1.20107 -1.38123 -0.83524 0.35402 0.21085 -0.04305 0.60082 -0.22167 -0.02396 -0.01726 0.03554 0.17380 -0.06379 -0.05571 -0.15099 -0.31415 -0.66229 0.00307 0.02802 -0.94560 0.16563 -0.03845 0.64939 -0.52538 0.14566 0.50551 -0.33871 0.26678 -0.68127 -0.12638 -0.63502 -0.26408 -0.26339 -0.25456 2.51232 -0.89042 -1.10083 -2.53146 -0.39582 0.23456 -1.30043 -0.35100 0.18808 -2.58792 -0.73323 0.20447 -0.19329 0.01627 -0.00581 0.00764 -0.01431 -0.02522 -0.05873 0.00598 -0.08684 -0.08125 0.05907 0.01193 -0.04571 -0.01679 -0.01154 0.00812 -0.00281 0.00992 -0.00451 0.04030 -0.06265 -0.01605 -0.02841 0.00232 -0.00526 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97486 1.00986 1.08982 0.93472 1.80224 1.79020 1.79491 0.22746 0.22834 0.22793 0.91548 0.76285 0.82329 0.95231 0.72802 0.81296 1.13098 0.86133 1.02429 0.92272 1.34672 1.40671 1.16324 0.47272 0.49818 0.37948 1.13245 0.85917 0.96196 0.90597 0.99936 1.18323 1.22043 0.18729 0.34689 0.44254 1.13238 0.85939 0.94915 0.92564 1.33734 1.14312 0.94700 0.52514 0.36839 0.22527 1.15983 0.83019 0.89190 0.77307 0.94984 1.08416 0.87232 0.02898 0.17264 0.27792 1.17434 0.81396 0.72913 0.71609 0.86519 0.95745 0.76348 0.08139 0.19029 0.05963 1.17431 0.81394 0.75029 0.36484 0.85662 0.87446 0.88233 0.07484 -0.06504 -0.15549 1.17455 0.81385 0.79254 0.33266 0.87490 0.79325 0.82084 -0.13218 0.08336 0.23580 1.17438 0.81388 0.77261 0.31180 0.82770 0.88386 0.84771 -0.08670 0.03781 0.19237 1.17433 0.81398 0.76368 0.37567 0.86018 0.91631 0.83033 -0.04737 0.05020 0.22140 1.17449 0.81382 0.74119 0.75203 0.87970 0.79985 0.85246 0.17425 0.08182 0.05530 1.17452 0.81380 0.77950 0.34865 0.84504 0.93221 0.70664 0.07260 -0.00564 0.07771 1.17434 0.81413 0.74897 0.55677 0.89111 0.95241 0.78663 0.03842 0.15812 0.23520 1.17438 0.81408 0.75248 0.55875 0.90317 0.94688 0.76436 0.01896 0.18034 0.22398 1.17436 0.81409 0.75296 0.52248 0.83816 0.86545 0.91791 0.14338 0.04369 0.16998 1.17433 0.81412 0.75045 0.55145 0.83724 0.89633 0.90356 0.15710 0.17390 0.12370 1.17443 0.81416 0.75633 0.52746 0.92815 0.90657 0.76205 0.12940 -0.03324 0.24365 1.17441 0.81417 0.75489 0.52525 0.92102 0.91492 0.76780 0.08616 0.02010 0.24090 1.17442 0.81416 0.75705 0.53122 0.84140 0.88535 0.87602 0.18462 0.10958 0.01498 0.50651 0.21334 0.51072 0.23179 0.51200 0.23102 0.51045 0.22740 0.50819 0.22830 0.47846 0.15747 0.51343 0.24297 0.51478 0.25172 0.51495 0.25288 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 Cl F O O N C C C C C C C C C C C C C C H H H H H H H H H -0.043099 -0.206374 -0.239289 -0.412838 -0.040852 -0.350945 0.428898 0.210439 0.224580 0.041298 -0.324899 0.254961 -0.356114 -0.337385 -0.242469 -0.382168 -0.208954 -0.219625 -0.188785 0.280148 0.257496 0.256975 0.262146 0.263515 0.364069 0.243601 0.233501 0.232171 0.00000 1.14087102e-01 -9.61481810e-01 6.12181676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2900 -2.4438 1.5560 2.9116 -90.2940 -112.2240 -117.8817 11.1670 -2.5210 2.2423 16.5059 -5.4241 -11.0818 11.1670 -2.5210 2.2423 107.4253 -86.9660 -85.0903 25.8537 -60.9592 11.2118 5.7670 -31.0037 -15.4907 5.1809 -5068.5993 -1178.3225 -1017.9973 -50.9599 136.8135 -182.3864 -75.3988 104.5252 -119.8137 -985.8768 -1130.9127 -406.9383 -49.2728 53.8127 -59.0303 0 -1302.8449595 4.54E-9 1.021E-4 12.2717565,-4.032689,-8.2390675,8.3023546,-1.8742915,1.6670707 C01 [X(C14H9Cl1F1N1O2)] 0.1140871 -0.9614818 0.6121817 @ -0.000030365 -0.000077293 -0.000113400 -0.000054208 -0.000010197 0.000027184 -0.000300060 -0.000229058 -0.000110121 0.000111584 -0.000053578 0.000232605 0.000053526 -0.000139348 -0.000047807 -0.000125755 0.000073357 -0.000382179 -0.000142229 0.000010483 0.000257229 0.000276744 0.000362248 0.000113532 0.000211315 -0.000058770 0.000021290 -0.000103837 0.000037501 -0.000000879 0.000094865 0.000149671 0.000040405 0.000041560 -0.000050091 -0.000110847 -0.000028926 0.000024198 -0.000002424 0.000020763 -0.000007445 0.000027694 0.000037196 -0.000047667 -0.000047896 0.000022250 0.000024388 -0.000009075 0.000026447 0.000004956 -0.000001937 -0.000016790 -0.000002139 -0.000010336 -0.000045221 -0.000007612 0.000034551 -0.000012669 0.000005107 0.000034509 -0.000008290 0.000006901 -0.000014925 0.000007030 -0.000007336 0.000000298 -0.000021058 0.000007872 0.000008386 0.000000288 -0.000014485 0.000016870 -0.000028775 0.000002314 0.000020485 0.000003787 0.000011079 0.000027012 0.000005275 -0.000008666 -0.000011044 0.000005554 -0.000006391 0.000000820 268.60670319999986 AuxInfo=1/0/N:18,17,19,15,16,14,13,11,12,10,9,7,6,8,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2/rA:28ClFOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s3s5s6;s3;s5s9;s1s7;s2s7;s9;s10;s11;s12;s13;s14s17;s15s16;s6;s13;s14;s15;s16;s4;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000184056 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9ClFNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.60670319999986 0 1 AuxInfo=1/0/N:18,17,19,15,16,14,13,11,12,10,9,7,6,8,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2/rA:28ClFOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s3s5s6;s3;s5s9;s1s7;s2s7;s9;s10;s11;s12;s13;s14s17;s15s16;s6;s13;s14;s15;s16;s4;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-410.inp" -scrdir="/scratch/" chk=000184056-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 000184056 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 35 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000474 0.000115 0.109888 0.032599 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.222998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.0054289677 216 504 216 71 71 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 28 28 28 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 0 268.60670319999986 AuxInfo=1/0/N:18,17,19,15,16,14,13,11,12,10,9,7,6,8,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2/rA:28ClFOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s3s5s6;s3;s5s9;s1s7;s2s7;s9;s10;s11;s12;s13;s14s17;s15s16;s6;s13;s14;s15;s16;s4;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.233084 0.000000 4.336983 4.727235 0.000000 4.400221 2.766808 3.212051 0.000000 4.658645 3.266027 2.319241 3.381815 0.000000 3.163516 2.887846 2.492421 1.471701 2.563631 0.000000 2.807046 2.426249 3.745946 2.504735 3.017730 1.527219 0.000000 3.854493 3.369985 1.434991 2.462398 1.322812 1.507305 2.503808 0.000000 5.372237 5.331436 1.412253 4.339103 2.318152 3.648385 4.691948 2.236244 0.000000 5.531195 4.604158 2.291913 4.412002 1.422114 3.672067 4.352098 2.182607 1.424998 0.000000 1.827094 3.684392 4.485774 3.717829 3.968389 2.588308 1.415027 3.456699 5.430708 5.172921 0.000000 4.087024 1.417320 4.699545 3.018721 3.362232 2.572108 1.413198 3.301763 5.436650 4.783806 2.383312 0.000000 6.438699 6.697716 2.532880 5.569534 3.660965 4.964016 6.060087 3.614500 1.400108 2.491649 6.716834 6.836520 0.000000 6.741649 5.521277 3.625927 5.718533 2.576683 5.032775 5.555667 3.569929 2.456193 1.410364 6.325549 5.792437 2.909951 0.000000 2.773255 4.199300 5.805517 4.888903 4.947664 3.894728 2.483824 4.690098 6.628049 6.182047 1.408687 2.782130 7.918032 7.182332 0.000000 4.634085 2.406277 5.975996 4.365861 4.465143 3.885767 2.491821 4.575252 6.632349 5.852154 2.807736 1.400096 8.020983 6.705452 2.450173 0.000000 7.482540 7.330614 3.745215 6.627965 4.203261 6.013027 6.948395 4.552005 2.382239 2.804933 7.615676 7.549736 1.415103 2.477041 8.698064 8.637561 0.000000 7.612458 6.833638 4.162703 6.689888 3.789360 6.041186 6.738963 4.535170 2.770376 2.409662 7.450057 7.109348 2.481108 1.412273 8.379728 8.069796 1.425213 0.000000 4.095115 3.693697 6.438431 5.142239 5.148572 4.394951 2.867927 5.141352 7.150325 6.472851 2.430188 2.410403 8.500531 7.347717 1.412153 1.412426 9.160039 8.658050 0.000000 2.618524 3.926002 2.544813 2.033211 3.358589 1.101672 2.157896 2.120552 3.887073 4.244249 2.698437 3.437216 5.055473 5.643883 4.094211 4.629258 6.252508 6.494645 4.878693 0.000000 6.652658 7.386274 2.868257 5.889587 4.503517 5.356435 6.574540 4.184950 2.188369 3.485772 7.164327 7.482316 1.092869 4.002804 8.435308 8.711992 2.200330 3.479929 9.132543 5.243947 0.000000 7.159560 5.421606 4.474718 6.135524 2.905781 5.468555 5.742255 4.118338 3.453405 2.183165 6.511517 5.736197 4.003391 1.093453 7.190863 6.479351 3.475812 2.196198 7.170613 6.207605 5.096233 0.000000 2.877149 5.292112 6.505087 5.818484 5.812034 4.760594 3.463190 5.519153 7.321872 6.951288 2.172663 3.874877 8.540735 7.921209 1.092879 3.445797 9.325381 9.053906 2.185717 4.776338 9.003237 7.950278 0.000000 5.726701 2.613552 6.760817 5.008318 5.055630 4.735083 3.465020 5.331395 7.315095 6.409516 3.900123 2.163168 8.696302 7.125668 3.453402 1.092919 9.211237 8.525118 2.198284 5.568129 9.446822 6.762664 4.369255 0.000000 5.048387 2.047888 3.645192 0.993733 3.241187 2.019487 2.694792 2.690788 4.536394 4.338100 4.062344 2.731800 5.801490 5.515458 5.073308 4.056247 6.701477 6.582165 5.061460 2.868289 6.258882 5.789357 6.089908 4.516833 0.000000 4.946694 4.578232 7.500170 6.202946 6.123762 5.489014 3.961995 6.202340 8.159742 7.417114 3.423199 3.407432 9.495446 8.196298 2.173594 2.175697 10.092419 9.518604 1.094077 5.952244 10.152432 7.926575 2.517638 2.539932 6.080349 0.000000 8.389168 8.410901 4.675272 7.610863 5.297375 7.030534 8.007341 5.596138 3.382308 3.899751 8.637006 8.639550 2.169432 3.456740 9.728415 9.729008 1.095115 2.180380 10.228343 7.197319 2.528019 4.367477 10.316799 10.304278 7.713068 11.154838 0.000000 8.592459 7.646202 5.257039 7.706258 4.721443 7.073957 7.689729 5.573379 3.865038 3.407483 8.382380 7.961513 3.458697 2.170826 9.228906 8.837777 2.177708 1.095016 9.435076 7.564071 4.369195 2.528351 9.886872 9.216425 7.532684 10.237234 2.490202 0.000000 C14H9ClFNO2 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 0 268.60670319999986 AuxInfo=1/0/N:18,17,19,15,16,14,13,11,12,10,9,7,6,8,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2/rA:28ClFOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s3s5s6;s3;s5s9;s1s7;s2s7;s9;s10;s11;s12;s13;s14s17;s15s16;s6;s13;s14;s15;s16;s4;s19;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6049525 0.2060211 0.1872243 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= 9316 NPrTT= 48011 LenC2= 8146 LenP2D= 26497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.04D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1302.57217808588 -1302.53664946913 0.035528616755 -1302.77565624616 -0.239006777036 -1302.77482679365 0.000829452514 -1302.83266057296 -0.057833779311 -1302.84405730080 -0.011396727838 -1302.84489042049 -0.000833119695 -1302.84494897167 -0.000058551178 -1302.84496504095 -0.000016069274 -1302.84497681287 -0.000011771923 -1302.84497675401 0.000000058855 -1302.84497702472 -0.000000270701 -1302.84497717364 -0.000000148928 -1302.84497718737 -0.000000013723 -1302.84497718885 -0.000000001482 -1302.84497718896 -0.000000000108 -1302.84497718895 0.000000000006 -1302.84497719 17 1.297616211947e+03 -5.990670271133e+03 1.926203653029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752382. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 4.22D+02 1.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 1.09D+02 1.70D+00. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 7.55D-01 8.45D-02. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 6.78D-04 2.36D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 1.71D-07 3.22D-05. 19 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 1.74D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 2.57D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 434 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.517 -13.575 163.424 -3.585 15.576 121.847 375.139 -28.928 358.660 -8.487 52.346 244.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1772.300S 2017-10-14T15:00:11.000+02:00 -100.72076 -24.29759 -18.84201 -18.77312 -14.02103 -10.01383 -10.00496 -9.99267 -9.99098 -9.97642 -9.95628 -9.95076 -9.94113 -9.93750 -9.93697 -9.92840 -9.92451 -9.92375 -9.92058 -9.19972 -7.02549 -7.01175 -7.01140 -1.12473 -1.04015 -0.94451 -0.86712 -0.83474 -0.79150 -0.78246 -0.73784 -0.70061 -0.69468 -0.69191 -0.65323 -0.58907 -0.57595 -0.56826 -0.56396 -0.54516 -0.49955 -0.49103 -0.46842 -0.46743 -0.46302 -0.45468 -0.43630 -0.42188 -0.41411 -0.41281 -0.40882 -0.40058 -0.39247 -0.37251 -0.36700 -0.36042 -0.35687 -0.34158 -0.33943 -0.32449 -0.31962 -0.30833 -0.30351 -0.29632 -0.28369 -0.25101 -0.25041 -0.24164 -0.23910 -0.23061 -0.22444 -0.08491 -0.06580 -0.06054 -0.04254 -0.03910 -0.02098 0.03292 0.05739 0.06751 0.07264 0.09363 0.09709 0.11035 0.11505 0.12113 0.12652 0.12999 0.13542 0.13831 0.14189 0.15781 0.16710 0.18630 0.19032 0.20381 0.20862 0.21489 0.22691 0.23715 0.24816 0.24935 0.25682 0.25996 0.26922 0.27728 0.29647 0.31403 0.31686 0.32169 0.32285 0.33058 0.33641 0.33987 0.34147 0.34764 0.35643 0.36050 0.36248 0.36854 0.36971 0.37887 0.38530 0.38711 0.39251 0.39511 0.40034 0.40990 0.41624 0.42593 0.44197 0.45304 0.46836 0.47397 0.47882 0.49836 0.50251 0.51230 0.51769 0.54510 0.55594 0.58496 0.58901 0.59245 0.59970 0.61226 0.61321 0.62336 0.64471 0.64714 0.67578 0.68732 0.69381 0.69676 0.71997 0.73322 0.75738 0.77369 0.82265 0.84335 0.85776 0.87901 0.88906 0.89603 0.90010 0.90802 0.91451 0.94622 0.95309 0.96506 0.98505 1.00099 1.01322 1.03464 1.03981 1.07341 1.08336 1.09000 1.11938 1.13169 1.16365 1.16945 1.18567 1.20359 1.23447 1.26959 1.34821 1.40869 1.44338 1.47917 1.69374 1.76939 1.94585 5.86906 5.89706 5.91534 8.82938 22.23985 22.33716 22.45845 22.51182 22.51948 22.53704 22.55481 22.60785 22.61145 22.62149 22.65124 22.65560 22.74949 22.75278 31.53463 41.49810 41.52767 52.97751 217.73516 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 Cl F O O N C C C C C C C C C C C C C C H H H H H H H H H -0.043027 -0.206344 -0.239254 -0.412834 -0.040761 -0.350803 0.428875 0.210099 0.224599 0.041340 -0.324949 0.254786 -0.356101 -0.337345 -0.242415 -0.382189 -0.208958 -0.219626 -0.188763 0.280165 0.257491 0.256982 0.262142 0.263534 0.364067 0.243605 0.233507 0.232178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F O O N C C C C C C C C C C C C C C -0.043027 -0.206344 -0.239254 -0.048767 -0.040761 -0.070638 0.428875 0.210099 0.224599 0.041340 -0.324949 0.254786 -0.098610 -0.080364 0.019727 -0.118655 0.024549 0.012552 0.054842 0.00000 3.05235537e-02 -3.39185405e-01 -1.09351741e+00 2.25516726e+02 -1.35749403e+01 1.63424428e+02 -3.58516529e+00 1.55762440e+01 1.21846724e+02 -8.7626 -0.5245 0.0014 0.0015 0.0025 5.3867 21.4736 29.3294 44.1135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2982 29.3046 44.0952 93.0379 106.6674 167.8586 184.3177 209.3116 225.5322 249.9178 254.7426 295.8863 333.7257 381.1939 405.4047 419.3210 438.7028 452.8170 482.9902 504.7222 539.4456 550.6651 558.2237 576.3462 610.3650 661.7465 675.5334 718.6404 752.4113 754.9531 766.7841 778.1338 786.1938 828.1082 858.0760 864.7263 870.7121 885.5574 888.0050 945.7861 950.7051 966.2297 983.8196 1001.9499 1058.2212 1072.8994 1101.9602 1124.3991 1156.0724 1166.3118 1171.7147 1182.4834 1210.0748 1232.2586 1261.0501 1280.6065 1330.0864 1377.8124 1394.7407 1402.8596 1431.3880 1433.0901 1445.2959 1460.5627 1530.2225 1576.5560 1608.5659 1614.0007 1620.4587 3083.1034 3140.7630 3157.2612 3158.0908 3176.4324 3178.5210 3183.7700 3189.6255 3531.1436 6.5395 8.3735 5.8585 7.8414 9.1359 7.6839 9.0642 5.4615 6.4671 7.9318 6.3069 7.6840 9.3388 7.1168 5.3255 6.1431 3.6108 1.3649 3.0102 6.2448 5.3157 7.0720 5.1275 3.8190 7.0940 6.5224 5.6983 4.3386 2.9896 2.1741 1.9886 2.9941 2.5170 7.0331 7.3936 1.4156 8.0618 1.3817 7.6728 1.4187 6.8735 1.3282 1.3090 2.0669 2.1338 3.7434 1.9705 3.4749 1.2886 1.6179 2.2977 1.4265 2.3437 2.8263 1.3697 1.4790 1.9572 3.2451 1.5539 3.0779 2.6043 2.8163 3.3260 2.6881 9.5015 6.9327 7.7082 8.7502 7.9712 1.0844 1.0865 1.0879 1.0916 1.0960 1.0933 1.0989 1.0994 1.0656 0.0017 0.0042 0.0067 0.0400 0.0612 0.1276 0.1814 0.1410 0.1938 0.2919 0.2411 0.3964 0.6128 0.6093 0.5157 0.6364 0.4094 0.1649 0.4137 0.9373 0.9114 1.2635 0.9414 0.7474 1.5571 1.6828 1.5321 1.3201 0.9972 0.7301 0.6889 1.0681 0.9166 2.8416 3.2074 0.6237 3.6011 0.6384 3.5648 0.7477 3.6603 0.7306 0.7465 1.2225 1.4079 2.5388 1.4098 2.5884 1.0147 1.2967 1.8586 1.1752 2.0219 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