Gaussian 09 GINC-KIMIK2070 CBGUSER 000033162 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.0885095999998 0 1 AuxInfo=1/0/N:14,15,19,16,17,22,18,10,12,13,23,21,11,24,20,2,1,3,4,5,8,9,6,7/E:(1,2)(4,5)(18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:35ClClFFFN2N2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;;;s6s10;s11;;s10;s10;s13s14;s13s15;s12;s12;s3s4s5s13;s1s18;s19;s2s21s22;s7s8s9;s14;s15;s16;s17;s18;s19;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9011.inp" -scrdir="/scratch/" chk=000033162.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033162 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 35 35 19 19 19 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 2 2 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 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 R34 R35 R36 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 21 22 22 21 23 20 20 20 7 11 24 24 32 33 24 34 35 11 14 15 12 18 19 16 17 20 16 25 17 26 27 28 21 29 22 30 23 23 31 1.7289 1.7286 1.3659 1.3659 1.3649 1.3915 1.318 1.3067 1.3765 1.0142 1.0142 1.3737 1.0142 1.0141 1.4543 1.3947 1.3949 1.5116 1.3672 1.3672 1.3949 1.3949 1.4916 1.3949 1.0852 1.3949 1.0868 1.0866 1.0868 1.395 1.0862 1.3948 1.0851 1.395 1.3949 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 6 24 24 32 24 24 34 11 11 14 6 6 10 11 11 18 16 16 17 10 10 16 10 10 17 13 13 14 13 13 15 12 12 21 12 12 22 3 3 3 4 4 5 1 1 18 19 19 23 2 2 21 7 7 8 6 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 21 21 21 22 22 22 23 23 23 24 24 24 11 24 32 33 33 34 35 35 14 15 15 10 12 12 18 19 19 17 20 20 16 25 25 17 26 26 14 27 27 15 28 28 21 29 29 22 30 30 4 5 13 5 13 13 18 23 23 23 31 31 21 22 22 8 9 9 113.6039 112.2945 121.4798 121.0832 117.4369 121.2209 121.464 117.315 120.0063 119.992 120.0017 124.3284 116.415 119.2551 117.9386 117.9043 124.157 119.9946 119.9974 120.008 120.0015 123.003 116.9956 120.0016 121.4586 118.5398 120.0023 121.0423 118.9555 119.9983 120.5177 119.4839 117.9179 121.18 120.9021 117.926 122.1252 119.9488 105.1102 105.5573 113.6259 105.5569 113.5898 112.6257 117.8333 122.1699 119.9968 120.0019 119.0069 120.9912 122.1875 117.8119 120.0004 126.5426 121.033 112.4244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 6 6 32 32 33 33 34 34 35 35 14 14 15 15 11 11 15 15 11 11 14 14 6 6 10 10 11 11 19 19 11 11 18 18 17 17 20 20 16 16 20 20 16 16 16 17 17 17 10 10 25 25 10 10 26 26 12 12 29 29 12 12 30 30 1 1 18 18 19 19 31 31 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 7 11 11 24 24 24 24 24 24 24 24 24 24 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 10 12 8 9 7 9 7 9 7 8 7 8 6 12 6 12 16 25 16 25 17 26 17 26 18 19 18 19 21 29 21 29 22 30 22 30 14 27 14 27 15 28 15 28 3 4 5 3 4 5 13 27 13 27 13 28 13 28 1 23 1 23 23 31 23 31 2 22 2 22 2 21 2 21 179.998 179.9981 -0.443 179.9931 0.0095 -179.9568 0.028 -0.0021 179.9828 -0.0332 179.981 -179.9468 0.0674 179.5455 -0.0016 -0.4683 179.9846 179.9949 -0.0028 0.0088 -179.989 -179.9859 0.0018 0.0002 179.988 90.3729 -89.5788 -90.0447 90.0037 -179.9503 0.007 -0.0019 179.9554 179.9477 -0.0324 -0.0007 -179.9808 0.0286 -179.9846 179.9665 -0.0467 -0.0195 179.9857 -179.9575 0.0478 0.0099 120.1081 -119.9545 179.9478 -59.9539 59.9834 -0.0232 179.9897 179.9747 -0.0124 0.0051 179.9999 -179.983 0.0118 179.9275 -0.003 -0.03 -179.9605 0.0082 179.977 179.9888 -0.0424 0.2089 -179.9169 -179.8637 0.0105 179.8664 -0.0132 -0.1017 -179.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 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 35 35 35 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= 15225 NPrTT= 77563 LenC2= 12119 LenP2D= 37599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.83D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00231 0.00868 0.01453 0.01644 0.01883 0.01896 0.01997 0.02014 0.02034 0.02145 0.02153 0.02155 0.02156 0.02157 0.02158 0.02159 0.02162 0.02168 0.02209 0.02220 0.02256 0.02263 0.02325 0.02402 0.02470 0.02935 0.03421 0.03981 0.04667 0.10379 0.10600 0.12814 0.15170 0.15217 0.15235 0.15957 0.15990 0.15999 0.16020 0.16027 0.16052 0.16166 0.19353 0.21713 0.21958 0.22250 0.23003 0.23405 0.24220 0.24640 0.24760 0.24860 0.24949 0.25005 0.25019 0.25052 0.25172 0.26217 0.26589 0.29228 0.31083 0.32190 0.32774 0.34634 0.35090 0.35137 0.35197 0.35258 0.35274 0.35432 0.35782 0.37744 0.40631 0.41006 0.42291 0.42478 0.43178 0.43621 0.44884 0.45056 0.45285 0.45310 0.45553 0.46157 0.46472 0.46588 0.46864 0.48345 0.49003 0.49919 0.50979 0.51346 0.51682 0.51850 0.53852 0.56109 0.67735 0.84935 RFO step: Lambda=-7.40705845D-08. 1 2 0.00151732 0.00000094 0.00000772 0.00000769 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 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.43121 3.42099 2.67012 2.69516 2.69496 2.64366 2.52097 2.56602 2.59979 1.91848 1.92332 2.59109 1.93524 1.91789 2.81906 2.68909 2.69398 2.82377 2.68732 2.69150 2.66962 2.68024 2.82969 2.66179 2.06778 2.65309 2.06651 2.06712 2.06935 2.65640 2.06071 2.66151 2.06783 2.66635 2.66535 2.06698 2.06744 1.92420 2.14833 2.03815 2.09501 1.98732 2.17003 2.12445 2.12012 2.10074 2.06190 1.99904 2.19843 2.08565 2.12559 2.09589 2.06158 2.09351 2.11347 2.07620 2.11293 2.08846 2.08158 2.11377 2.06748 2.10187 2.09235 2.09307 2.09774 2.09190 2.09373 2.09751 2.10341 2.09030 2.08944 2.11499 2.09172 2.07634 1.85365 1.85398 1.97903 1.82921 1.96830 1.96805 2.06547 2.11003 2.10767 2.09319 2.10665 2.08334 2.12305 2.07479 2.08534 2.03329 2.15511 2.09476 -3.11408 -3.11689 0.01218 -3.08176 0.06655 -3.05105 0.08406 0.02787 -3.12020 -0.01109 3.13745 -3.09690 0.05164 -2.59113 0.56211 0.51849 -2.61145 3.10588 -0.01279 -0.00443 -3.12310 -3.10951 0.04493 0.00116 -3.12758 0.64328 -2.48097 -2.51140 0.64753 3.13985 -0.01169 -0.01876 3.11288 3.12951 0.00568 0.00464 -3.11919 -0.00256 3.13159 3.13650 -0.01253 -0.00066 3.12980 -3.13978 -0.00932 -0.00726 2.10035 -2.11512 3.13183 -1.04374 1.02397 0.00517 -3.12897 3.12393 -0.01021 0.00134 -3.12909 3.12983 -0.00060 -3.12871 0.01947 0.02284 -3.11217 0.00900 -3.12910 3.13299 -0.00512 -0.00264 -3.14034 3.13220 -0.00550 3.13673 -0.00864 -0.00830 3.12951 0.00001 0.00005 -0.00003 0.00002 0.00003 -0.00001 -0.00006 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00002 0.00011 0.00000 0.00004 0.00008 -0.00010 -0.00010 -0.00008 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00016 -0.00003 0.00006 0.00008 -0.00007 -0.00012 0.00001 0.00007 -0.00010 0.00003 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00003 0.00000 0.00008 0.00002 0.00004 -0.00007 -0.00001 -0.00024 0.00014 0.00010 -0.00029 0.00010 -0.00004 -0.00002 -0.00002 0.00007 -0.00010 0.00004 0.00022 -0.00025 0.00002 -0.00004 -0.00009 0.00013 -0.00001 0.00002 -0.00001 -0.00003 0.00009 -0.00006 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00009 0.00009 -0.00010 0.00021 -0.00011 0.00000 -0.00009 0.00010 0.00003 0.00000 0.00003 -0.00007 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00010 -0.00002 0.00013 -0.00007 -0.00002 0.00010 0.00001 -0.00002 0.00001 -0.00038 0.00041 0.00004 0.00006 0.00019 -0.00105 -0.00117 -0.00021 -0.00033 0.00009 0.00022 -0.00020 -0.00007 -0.00053 -0.00018 -0.00039 -0.00004 0.00008 0.00004 -0.00005 -0.00009 -0.00008 -0.00010 0.00006 0.00004 0.00123 0.00128 0.00085 0.00090 0.00021 0.00062 0.00016 0.00057 -0.00013 -0.00028 -0.00008 -0.00023 0.00003 0.00000 0.00007 0.00003 -0.00003 -0.00002 -0.00006 -0.00005 -0.00017 -0.00011 -0.00020 -0.00014 -0.00007 -0.00016 0.00001 0.00004 0.00005 0.00009 -0.00002 -0.00003 0.00000 -0.00001 -0.00010 -0.00010 -0.00052 -0.00052 -0.00004 -0.00009 0.00010 0.00005 0.00001 -0.00003 0.00002 -0.00003 0.00006 0.00010 0.00010 0.00014 0.00000 0.00011 -0.00007 0.00003 0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00007 -0.00001 0.00001 0.00006 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00006 0.00003 -0.00001 -0.00006 0.00006 -0.00001 -0.00004 -0.00003 -0.00003 0.00003 0.00000 0.00008 -0.00006 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00008 -0.00007 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00003 0.00025 0.00023 0.00021 0.00055 -0.00001 0.00017 0.00071 -0.00012 0.00042 -0.00012 -0.00070 0.00146 0.00088 -0.00059 -0.00057 -0.00050 -0.00049 -0.00001 -0.00004 -0.00009 -0.00013 0.00002 0.00009 0.00010 0.00017 0.00000 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-0.00010 0.00029 -0.00018 -0.00001 -0.00008 0.00009 0.00001 0.00003 0.00005 -0.00008 0.00002 -0.00003 0.00003 0.00002 -0.00005 -0.00013 -0.00002 0.00016 -0.00010 -0.00004 0.00014 -0.00002 0.00003 -0.00001 -0.00013 0.00064 0.00025 0.00061 0.00017 -0.00088 -0.00045 -0.00033 0.00009 -0.00003 -0.00048 0.00126 0.00081 -0.00112 -0.00075 -0.00089 -0.00053 0.00008 0.00000 -0.00014 -0.00022 -0.00006 -0.00002 0.00016 0.00020 0.00123 0.00135 0.00083 0.00095 0.00034 0.00082 0.00022 0.00070 -0.00028 -0.00045 -0.00017 -0.00033 0.00005 0.00008 0.00011 0.00014 -0.00003 -0.00013 -0.00008 -0.00018 -0.00102 -0.00097 -0.00108 -0.00097 -0.00091 -0.00102 0.00004 0.00000 0.00011 0.00008 -0.00008 0.00002 -0.00012 -0.00002 -0.00009 -0.00011 -0.00057 -0.00059 0.00000 -0.00007 0.00016 0.00009 -0.00003 -0.00009 0.00000 -0.00006 0.00006 0.00012 0.00013 0.00019 3.43123 3.42121 2.67005 2.69523 2.69509 2.64355 2.52086 2.56592 2.59980 1.91846 1.92333 2.59107 1.93521 1.91790 2.81882 2.68905 2.69404 2.82390 2.68721 2.69136 2.66960 2.68031 2.82958 2.66181 2.06777 2.65302 2.06651 2.06713 2.06934 2.65643 2.06070 2.66160 2.06785 2.66636 2.66526 2.06696 2.06726 1.92436 2.14847 2.03784 2.09521 1.98731 2.17000 2.12443 2.12016 2.10066 2.06194 1.99934 2.19813 2.08565 2.12553 2.09579 2.06174 2.09352 2.11348 2.07618 2.11290 2.08851 2.08155 2.11375 2.06747 2.10190 2.09236 2.09306 2.09774 2.09189 2.09361 2.09763 2.10330 2.09058 2.08926 2.11498 2.09164 2.07643 1.85366 1.85401 1.97908 1.82913 1.96831 1.96802 2.06549 2.11005 2.10763 2.09306 2.10662 2.08350 2.12296 2.07475 2.08548 2.03328 2.15514 2.09475 -3.11421 -3.11625 0.01243 -3.08115 0.06673 -3.05193 0.08361 0.02754 -3.12010 -0.01112 3.13697 -3.09564 0.05245 -2.59224 0.56136 0.51760 -2.61198 3.10596 -0.01279 -0.00457 -3.12331 -3.10957 0.04492 0.00132 -3.12738 0.64451 -2.47962 -2.51057 0.64848 3.14019 -0.01088 -0.01853 3.11358 3.12923 0.00523 0.00447 -3.11953 -0.00251 3.13168 3.13661 -0.01239 -0.00069 3.12967 -3.13986 -0.00950 -0.00828 2.09939 -2.11620 3.13086 -1.04465 1.02294 0.00520 -3.12896 3.12404 -0.01013 0.00127 -3.12907 3.12971 -0.00063 -3.12879 0.01936 0.02227 -3.11277 0.00900 -3.12917 3.13315 -0.00503 -0.00266 -3.14043 3.13220 -0.00556 3.13679 -0.00852 -0.00817 3.12970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.006123 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.482283e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 21 22 22 21 23 20 20 20 7 11 24 24 32 33 24 34 35 11 14 15 12 18 19 16 17 20 16 25 17 26 27 28 21 29 22 30 23 23 31 1.8157 1.8103 1.413 1.4262 1.4261 1.399 1.334 1.3579 1.3757 1.0152 1.0178 1.3711 1.0241 1.0149 1.4918 1.423 1.4256 1.4943 1.4221 1.4243 1.4127 1.4183 1.4974 1.4086 1.0942 1.404 1.0935 1.0939 1.0951 1.4057 1.0905 1.4084 1.0942 1.411 1.4104 1.0938 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 6 24 24 32 24 24 34 11 11 14 6 6 10 11 11 18 16 16 17 10 10 16 10 10 17 13 13 14 13 13 15 12 12 21 12 12 22 3 3 3 4 4 5 1 1 18 19 19 23 2 2 21 7 7 8 6 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 21 21 21 22 22 22 23 23 23 24 24 24 11 24 32 33 33 34 35 35 14 15 15 10 12 12 18 19 19 17 20 20 16 25 25 17 26 26 14 27 27 15 28 28 21 29 29 22 30 30 4 5 13 5 13 13 18 23 23 23 31 31 21 22 22 8 9 9 118.4554 110.2485 123.0904 116.7772 120.0351 113.8653 124.3334 121.7221 121.4739 120.3633 118.1384 114.5364 125.961 119.4988 121.7875 120.0857 118.1196 119.9494 121.0928 118.9576 121.0619 119.6597 119.2656 121.1099 118.458 120.428 119.8828 119.9242 120.1916 119.857 119.9616 120.1783 120.5163 119.7652 119.7161 121.1801 119.8467 118.9655 106.2065 106.2253 113.3902 104.806 112.7752 112.761 118.3424 120.8957 120.7608 119.931 120.7019 119.3668 121.642 118.8764 119.4812 116.4992 123.4786 120.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 7 7 6 6 32 32 33 33 34 34 35 35 14 14 15 15 11 11 15 15 11 11 14 14 6 6 10 10 11 11 19 19 11 11 18 18 17 17 20 20 16 16 20 20 16 16 16 17 17 17 10 10 25 25 10 10 26 26 12 12 29 29 12 12 30 30 1 1 18 18 19 19 31 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 7 11 11 24 24 24 24 24 24 24 24 24 24 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 24 10 12 8 9 7 9 7 9 7 8 7 8 6 12 6 12 16 25 16 25 17 26 17 26 18 19 18 19 21 29 21 29 22 30 22 30 14 27 14 27 15 28 15 28 3 4 5 3 4 5 13 27 13 27 13 28 13 28 1 23 1 23 23 31 23 31 2 22 2 22 2 21 2 -178.4238 -178.5848 0.6977 -176.5719 3.8133 -174.8125 4.8164 1.5969 -178.7741 -0.6354 179.7627 -177.4392 2.959 -148.4606 32.2066 29.7075 -149.6253 177.9539 -0.7327 -0.2536 -178.9403 -178.1619 2.5745 0.0663 -179.1972 36.857 -142.1492 -143.8929 37.1009 179.9003 -0.67 -1.0747 178.355 179.3079 0.3255 0.2657 -178.7167 -0.1469 179.427 179.7083 -0.7178 -0.0377 179.3244 -179.8959 -0.5338 -0.4161 120.3413 -121.1876 179.4405 -59.8021 58.669 0.2961 -179.2767 178.9878 -0.585 0.077 -179.2837 179.3261 -0.0346 -179.2617 1.1155 1.3084 -178.3144 0.5158 -179.2843 179.507 -0.2932 -0.1511 -179.9284 179.4621 -0.3153 179.7216 -0.4949 -0.4755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.0885095999998 AuxInfo=1/0/N:14,15,19,16,17,22,18,10,12,13,23,21,11,24,20,2,1,3,4,5,8,9,6,7/E:(1,2)(4,5)(18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:35ClClFFFN2N2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;;;s6s10;s11;;s10;s10;s13s14;s13s15;s12;s12;s3s4s5s13;s1s18;s19;s2s21s22;s7s8s9;s14;s15;s16;s17;s18;s19;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236401 0.000000 9.208570 10.016941 0.000000 9.650238 10.956979 2.168847 0.000000 10.231821 10.926949 2.174515 2.174514 0.000000 5.773153 6.663449 7.405535 7.125247 7.101521 0.000000 5.378180 6.093394 8.647520 8.466062 8.443090 1.391512 0.000000 6.748848 7.332027 10.975022 10.626866 10.601955 3.573924 2.396686 0.000000 7.485463 8.399184 9.580534 8.942271 8.915038 2.545194 2.333525 2.285662 0.000000 5.896509 6.801881 4.988197 4.988081 4.968465 2.452310 3.659982 5.997426 4.847561 0.000000 5.143015 5.971847 6.406411 6.406249 6.385874 1.317960 2.267598 4.652798 3.862972 1.454302 0.000000 3.945897 4.460426 7.022099 7.366262 7.346796 2.407139 2.548815 4.799391 4.718111 2.558975 1.511552 0.000000 7.909804 8.857144 2.392360 2.391874 2.377839 5.104653 6.408416 8.676358 7.196439 2.789804 4.244107 5.154456 0.000000 5.704940 6.459520 4.131504 4.648258 4.631303 3.695091 4.724098 7.116991 6.181068 1.394729 2.467592 2.892623 2.416077 0.000000 7.133665 8.179064 4.807968 4.310030 4.290338 2.897312 4.278824 6.398377 4.789028 1.394887 2.467550 3.839101 2.416047 2.415898 0.000000 6.815067 7.603700 2.736713 3.467966 3.454356 4.865755 6.012761 8.384916 7.235393 2.415915 3.746681 4.286842 1.394905 1.394908 2.789693 0.000000 8.049090 9.109839 3.679326 2.999435 2.981811 4.291401 5.669601 7.784213 6.089286 2.416038 3.746668 4.974819 1.394943 2.789766 1.394891 2.416014 0.000000 2.680920 4.026736 7.460886 7.752137 8.065418 3.220215 3.149517 5.146660 5.316136 3.356639 2.467902 1.367203 5.747789 3.489267 4.609068 4.802107 5.668228 0.000000 4.517990 3.986668 7.459549 8.081675 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4.341787 5.456788 4.347105 0.000000 4.981549 2.891018 8.067491 9.201441 8.320703 5.847246 6.101376 8.079534 8.315423 5.094980 4.707829 3.460385 6.802521 4.851500 6.222471 5.799605 6.986052 3.917835 2.180162 7.976036 3.425630 1.093798 2.167685 7.436442 4.263751 6.690848 6.003655 7.925943 5.007934 2.496862 0.000000 6.860882 9.246037 11.566317 10.738495 11.160639 4.367756 3.269508 1.015216 2.638949 6.739582 5.568677 6.089126 9.207167 7.972091 6.885616 9.114504 8.175212 5.720987 7.325942 10.573390 6.695321 8.104765 7.831813 2.109127 8.162442 6.148928 10.057996 8.514079 4.914171 7.840956 9.092523 0.000000 5.259900 7.557649 11.177537 10.691295 10.899055 3.832221 2.459505 1.017777 3.277783 6.136036 4.757227 4.886420 8.854773 7.264087 6.586520 8.542904 7.969275 4.326004 6.045054 10.307422 5.122021 6.632429 6.235932 2.046998 7.278458 6.006685 9.420545 8.487100 3.617408 6.699149 7.614881 1.760935 0.000000 7.393907 9.110339 8.171945 7.135343 7.717548 2.162455 2.542115 3.262933 1.024083 3.901283 3.403826 4.677776 5.834777 5.182826 3.625584 6.018589 4.738005 5.089781 5.849078 7.092375 6.466055 7.080966 7.350201 2.016184 5.732473 2.913983 7.030053 5.009786 4.567515 5.972254 7.991171 3.642236 4.057633 0.000000 8.041882 10.105754 9.913150 8.741165 9.371602 3.615972 3.336428 2.655954 1.014906 5.639575 4.944446 6.017060 7.587854 6.928889 5.360645 7.798141 6.438671 6.142974 7.244059 8.799155 7.423125 8.355915 8.439738 2.116553 7.405685 4.538627 8.802620 6.580261 5.440743 7.475031 9.302976 2.515600 3.659964 1.780943 0.000000 0.2492385 0.0924590 0.0707888 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= 259 259 260 260 261 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 15225 NPrTT= 77563 LenC2= 11973 LenP2D= 37067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.00D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 258 258 259 259 259 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2014.92611264088 -2014.95385021423 -0.027737573352 -2015.23590014531 -0.282049931078 -2015.17603367736 0.059866467948 -2015.33134730951 -0.155313632145 -2015.33657208226 -0.005224772748 -2015.33736759853 -0.000795516269 -2015.33757914407 -0.000211545543 -2015.33759438187 -0.000015237800 -2015.33765876427 -0.000064382399 -2015.33766242057 -0.000003656305 -2015.33766064506 0.000001775514 -2015.33766313407 -0.000002489015 -2015.33766317400 -0.000000039928 -2015.33766317558 -0.000000001575 -2015.33766317582 -0.000000000242 -2015.33766317572 0.000000000100 -2015.33766317576 -0.000000000038 -2015.33766318 18 2.009455322628e+03 -9.205568591960e+03 2.955051085856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253808 IEndB= 253808 NGot= 402653184 MDV= 402493579 LenX= 402493579 LenY= 402415854 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98309369e+00 -2.75124916e+00 3.83325078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 9 9 9 7 7 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 0.015420682 0.019153476 -0.032548021 0.027069920 0.031068955 0.002645464 -0.002725228 0.042918030 0.004206724 -0.016635840 -0.018130605 -0.040662130 -0.020714468 -0.024400357 0.036592085 -0.017675667 -0.011748661 -0.001658687 0.016333403 0.033823780 0.003209140 0.012075004 0.016004974 0.001798686 -0.004481590 -0.025860883 -0.002120435 0.023589647 -0.011816145 -0.000244542 0.025845646 0.014054382 0.001685185 -0.046477978 -0.039298256 -0.006194142 -0.008318587 0.009457854 -0.000558043 -0.007972137 0.017389831 0.001295393 -0.019072225 -0.014383212 -0.001833876 0.001685953 0.009718406 0.000774978 -0.000661296 -0.014072162 -0.001283328 0.009132183 0.013878751 -0.015971950 0.011663015 0.014654215 0.024994506 0.028384820 -0.000634417 0.000607312 -0.007507584 -0.009863904 0.009223398 -0.000776917 -0.001952768 0.014558979 -0.011169879 -0.013446412 0.003263068 -0.009997321 -0.046761590 -0.004047791 0.007676437 0.000397398 0.000292184 0.005501757 -0.002525157 -0.000042556 -0.003723705 0.003891433 0.000176074 -0.004668261 -0.003736677 -0.000517118 -0.000324769 -0.000674592 -0.004430745 -0.002453165 -0.003487509 0.003453703 0.003920509 0.004422604 0.002674920 -0.001551873 -0.000746497 -0.000157885 -0.000991773 0.004652853 0.000241580 -0.001165103 0.010348407 0.000785200 0.000766392 -0.002295547 -0.000207328 0.046761590 0.015528387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2015.37711157456 -2015.37715980603 -0.000048231468 -2015.37715907020 0.000000735830 -2015.37716012976 -0.000001059560 -2015.37716016886 -0.000000039099 -2015.37716021511 -0.000000046251 -2015.37716021588 -0.000000000769 -2015.37716021595 -0.000000000069 -2015.37716021607 -0.000000000122 -2015.37716022 9 2.007761464389e+03 -9.099905411114e+03 2.903211711160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253808 IEndB= 253808 NGot= 402653184 MDV= 402493579 LenX= 402493579 LenY= 402415854 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712036 -100.709408 -24.302404 -24.294013 -24.293907 -14.044582 -14.038181 -14.032016 -14.008218 -10.146688 -10.031667 -9.981183 -9.979448 -9.951466 -9.943971 -9.937531 -9.936442 -9.930698 -9.930665 -9.930436 -9.925547 -9.925482 -9.923444 -9.921842 -9.190967 -9.188352 -7.017016 -7.014404 -7.003007 -7.002321 -7.000351 -6.999757 -1.180537 -1.107604 -1.098884 -0.944583 -0.884406 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22401 0.97477 1.00996 1.09121 0.92345 1.78758 1.80331 1.79651 0.22860 0.22729 0.22802 0.72909 0.93039 0.84161 0.67723 0.96183 0.84841 0.74384 1.22401 0.97478 1.01000 1.09216 0.92086 1.79577 1.78936 1.80223 0.22782 0.22846 0.22746 0.83495 0.75197 0.91573 0.81899 0.70582 0.94490 1.13102 0.86124 1.03047 0.90974 1.38404 1.14686 1.38120 0.47831 0.35464 0.48866 1.13104 0.86124 1.03035 0.91467 1.34024 1.26782 1.29791 0.45406 0.42955 0.44332 1.13104 0.86124 1.03038 0.91444 1.37095 1.39541 1.13970 0.47090 0.50097 0.35496 1.15983 0.83017 0.88805 0.80342 0.95165 1.06218 0.86639 0.07073 0.20785 0.31215 1.15983 0.83024 0.88918 0.78989 0.92929 0.97542 0.98594 0.12532 0.14498 0.34290 1.15903 0.83142 0.82071 0.71683 0.95815 1.01166 1.19364 0.19607 0.22306 0.50936 1.15902 0.83143 0.82077 0.71275 0.99227 0.98435 1.18967 0.22643 0.18923 0.51720 1.17440 0.81382 0.75611 0.47081 0.90604 0.90937 0.77243 -0.10278 -0.20271 0.15625 1.17432 0.81389 0.75782 0.41108 0.90430 0.86824 0.81053 -0.01189 0.07813 0.23702 1.17435 0.81389 0.75258 0.44540 0.88546 0.86899 0.84812 -0.07828 -0.00392 -0.06286 1.17427 0.81408 0.75402 0.40111 0.85914 0.92716 0.84798 -0.11985 -0.13700 0.18426 1.17437 0.81396 0.75038 0.57149 0.92603 0.91397 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0.19471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl F F F N N 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 -0.027118 -0.009105 -0.166182 -0.170214 -0.170008 -0.152415 -0.172984 -0.619922 -0.623140 0.346265 -0.043445 0.356272 0.294820 -0.371072 -0.387869 -0.384338 -0.323698 -0.302908 -0.390219 0.249979 -0.101016 -0.212565 -0.122351 0.287614 0.265314 0.257430 0.264670 0.255721 0.296303 0.266678 0.259171 0.319453 0.347970 0.369891 0.313020 0.00000 1.60676890e+00 -2.75522698e+00 -2.92056721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0840 -7.0031 -0.7423 8.1408 -178.5089 -114.0121 -152.2443 -27.7479 -3.1904 8.5869 -30.2537 34.2430 -3.9892 -27.7479 -3.1904 8.5869 -63.7636 -325.0509 -32.0191 -13.7426 -172.4619 -37.6920 -81.2216 -26.3455 -47.8500 34.1436 -12412.8180 -3662.0941 -723.5484 -1428.0719 158.1660 -1477.1505 -80.6881 216.7194 -345.4614 -2385.0800 -2091.5650 -878.5008 -59.3671 -65.8033 -276.9360 0 -2015.3771602 8.837E-9 2.459E-5 -22.4929213,25.4588104,-2.9658891,-20.6298668,-2.3720012,6.3841605 C01 [X(C15H11Cl2F3N4)] 1.6067689 -2.755227 -0.2920567 @ 0.000006421 0.000001095 -0.000000273 0.000027629 0.000037368 0.000010894 0.000008258 -0.000029745 0.000010133 -0.000010247 -0.000011258 -0.000011783 -0.000013945 -0.000018667 0.000025392 0.000010886 0.000060955 0.000011917 -0.000020135 -0.000030916 0.000012310 0.000019502 -0.000037476 -0.000020089 0.000013866 0.000007447 -0.000014546 0.000029859 0.000022651 0.000000834 -0.000060034 -0.000075855 -0.000019228 0.000048148 0.000064278 0.000009231 -0.000018185 0.000018267 0.000001647 0.000018112 -0.000007041 0.000003715 -0.000012200 -0.000005599 0.000001277 -0.000005397 -0.000007402 -0.000009294 0.000030006 -0.000026289 0.000007350 -0.000042745 -0.000049708 0.000022133 -0.000003155 -0.000040136 -0.000023918 0.000033216 0.000049158 -0.000040338 0.000010304 0.000013132 0.000003697 0.000036987 0.000038664 0.000009228 -0.000069947 -0.000065162 -0.000004115 -0.000003758 0.000045114 -0.000012086 0.000002857 0.000003767 0.000007948 0.000002210 -0.000001374 0.000004881 -0.000001704 -0.000001786 0.000000387 -0.000007469 0.000007044 -0.000001076 0.000006020 0.000022658 -0.000011341 -0.000016080 -0.000002032 -0.000009502 -0.000009401 -0.000005726 -0.000001073 -0.000005098 0.000001753 0.000019428 -0.000018769 0.000022145 0.000004171 0.000011246 0.000002235 -0.000000783 0.000002742 -0.000001559 0.000012871 364.0885095999998 AuxInfo=1/0/N:14,15,19,16,17,22,18,10,12,13,23,21,11,24,20,2,1,3,4,5,8,9,6,7/E:(1,2)(4,5)(18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:35ClClFFFN2N2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;;;s6s10;s11;;s10;s10;s13s14;s13s15;s12;s12;s3s4s5s13;s1s18;s19;s2s21s22;s7s8s9;s14;s15;s16;s17;s18;s19;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000033162 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H11Cl2F3N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.0885095999998 0 1 AuxInfo=1/0/N:14,15,19,16,17,22,18,10,12,13,23,21,11,24,20,2,1,3,4,5,8,9,6,7/E:(1,2)(4,5)(18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:35ClClFFFN2N2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;;;s6s10;s11;;s10;s10;s13s14;s13s15;s12;s12;s3s4s5s13;s1s18;s19;s2s21s22;s7s8s9;s14;s15;s16;s17;s18;s19;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32432.inp" -scrdir="/scratch/" chk=000033162-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 000033162 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 35 35 19 19 19 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 2 2 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 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| 0.000123 0.000042 0.086863 0.025204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.063102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2173.5550810186 278 644 278 95 95 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.0885095999998 AuxInfo=1/0/N:14,15,19,16,17,22,18,10,12,13,23,21,11,24,20,2,1,3,4,5,8,9,6,7/E:(1,2)(4,5)(18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:35ClClFFFN2N2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;;;s6s10;s11;;s10;s10;s13s14;s13s15;s12;s12;s3s4s5s13;s1s18;s19;s2s21s22;s7s8s9;s14;s15;s16;s17;s18;s19;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293050 0.000000 10.802635 10.416289 0.000000 11.337238 11.483682 2.270561 0.000000 11.352540 10.931075 2.270757 2.259960 0.000000 5.694806 7.031966 7.356622 6.927471 7.138074 0.000000 5.019362 6.777860 8.719760 8.318951 8.510478 1.398962 0.000000 6.008432 8.280671 10.846641 10.171775 10.496891 3.534985 2.324555 0.000000 7.229832 9.175889 9.162140 8.159333 8.704063 2.605163 2.403738 2.379133 0.000000 6.550817 6.995056 5.087130 5.063759 5.060445 2.378645 3.681934 5.911311 4.695265 0.000000 5.316170 6.153557 6.545325 6.505540 6.516264 1.334042 2.348452 4.661829 3.935298 1.491785 0.000000 4.112028 4.659673 7.212263 7.566923 7.380273 2.520662 2.878212 5.096845 5.009160 2.579449 1.494274 0.000000 9.132299 9.115502 2.432816 2.435114 2.434828 5.024691 6.409202 8.493093 6.813116 2.846638 4.337988 5.253765 0.000000 6.732830 6.828056 4.197754 4.715617 4.716505 3.637766 4.841705 7.119009 5.984967 1.423004 2.543040 3.052441 2.441841 0.000000 7.824671 8.289143 4.874988 4.335695 4.327681 2.836467 4.208748 6.182123 4.548703 1.425590 2.531347 3.828399 2.442408 2.443492 0.000000 8.086230 7.972420 2.789272 3.538812 3.544248 4.792837 6.091388 8.314450 6.922998 2.465230 3.836656 4.441081 1.412701 1.408559 2.822538 0.000000 9.014775 9.254124 3.738419 3.019026 3.009504 4.211998 5.596414 7.522061 5.720879 2.464067 3.825425 5.004031 1.418320 2.822573 1.403952 2.451113 0.000000 2.774216 4.128156 8.400863 8.741948 8.725782 3.114436 2.882039 4.734282 5.188001 3.814586 2.548304 1.422066 6.509987 4.213439 5.055695 5.617557 6.272379 0.000000 4.623053 4.098424 6.974862 7.677102 7.116436 3.706250 4.151760 6.323517 6.241400 3.051619 2.528875 1.424281 5.255260 3.149413 4.243889 4.361318 5.205189 2.441326 0.000000 10.553728 10.382785 1.412968 1.426216 1.426111 6.480592 7.873626 9.902523 8.098031 4.343862 5.835084 6.721725 1.497404 3.821920 3.803702 2.534330 2.512047 7.975618 6.620516 0.000000 1.815720 2.819231 9.220274 9.815327 9.654301 4.490472 4.139885 5.722927 6.497732 4.975257 3.834054 2.455281 7.520055 5.141199 6.271310 6.495975 7.421476 1.405706 2.807603 8.940046 0.000000 4.121550 2.780772 7.959037 8.893376 8.240965 4.923208 5.105687 7.089601 7.365773 4.429094 3.829369 2.467654 6.478247 4.329350 5.646075 5.463084 6.554797 2.824135 1.408413 7.769385 2.437003 0.000000 2.814010 1.810309 9.033232 9.894000 9.450057 5.245409 5.106257 6.834367 7.481425 5.234290 4.343678 2.849580 7.517511 5.200426 6.528652 6.441043 7.553295 2.448610 2.440352 8.859936 1.410969 1.410443 0.000000 6.011460 8.029269 9.496765 8.796580 9.152203 2.261818 1.357879 1.375748 1.371144 4.630524 3.501237 4.225245 7.139260 5.877011 4.839021 7.014044 6.164624 4.165648 5.487067 8.537092 5.375362 6.451912 6.410024 0.000000 5.980322 5.994669 4.822472 5.614418 5.624736 3.975953 4.972968 7.262487 6.428051 2.182498 2.762157 2.752595 3.428982 1.094222 3.439088 2.165247 3.916661 3.705707 2.765450 4.697298 4.438526 3.710243 4.451668 6.125996 0.000000 7.980442 8.644285 5.856982 5.062280 5.046195 2.548483 3.795166 5.517481 3.796068 2.171149 2.720785 4.106258 3.437735 3.429898 1.093550 3.915986 2.173028 5.232787 4.664973 4.683467 6.505271 6.063286 6.865849 4.201606 4.337877 0.000000 8.445624 8.120693 2.419744 3.785950 3.802364 5.748111 6.993619 9.240635 7.920824 3.454888 4.715854 5.099487 2.175790 2.174925 3.916378 1.093875 3.442253 6.180283 4.873812 2.752089 6.902418 5.780843 6.738229 7.966381 2.493617 5.009845 0.000000 9.976124 10.247549 4.102593 2.885716 2.861548 4.880085 6.221731 7.952101 5.991565 3.455145 4.701778 5.952213 2.182223 3.917570 2.171611 3.442705 1.095050 7.212852 6.165376 2.714395 8.395416 7.523401 8.541159 6.610776 5.011683 2.508263 4.346161 0.000000 2.882860 4.983487 8.832311 8.945820 9.159194 2.896803 2.385305 3.977574 4.541652 4.122266 2.769562 2.179711 6.860480 4.671654 5.246827 6.060980 6.512772 1.090482 3.434092 8.334182 2.164459 3.914359 3.432249 3.493474 4.262230 5.303349 6.678389 7.398477 0.000000 5.717241 4.942474 6.238763 6.989504 6.202184 3.949090 4.649678 6.866973 6.487616 2.768452 2.739613 2.185692 4.556063 2.803750 3.753318 3.793347 4.538275 3.437865 1.094248 5.848528 3.901722 2.161877 3.425146 5.911670 2.705038 4.257832 4.341787 5.456788 4.347104 0.000000 4.981549 2.891018 8.067491 9.201441 8.320703 5.847246 6.101376 8.079533 8.315423 5.094979 4.707828 3.460384 6.802521 4.851500 6.222471 5.799605 6.986052 3.917835 2.180163 7.976036 3.425630 1.093797 2.167684 7.436442 4.263750 6.690848 6.003655 7.925942 5.007934 2.496862 0.000000 6.860882 9.246037 11.566318 10.738496 11.160640 4.367756 3.269508 1.015216 2.638949 6.739583 5.568678 6.089126 9.207168 7.972092 6.885617 9.114504 8.175212 5.720987 7.325942 10.573390 6.695322 8.104765 7.831813 2.109127 8.162443 6.148928 10.057996 8.514079 4.914172 7.840957 9.092523 0.000000 5.259900 7.557648 11.177537 10.691295 10.899056 3.832222 2.459505 1.017776 3.277783 6.136036 4.757227 4.886420 8.854773 7.264088 6.586520 8.542904 7.969274 4.326004 6.045054 10.307422 5.122021 6.632429 6.235931 2.046998 7.278458 6.006685 9.420545 8.487100 3.617408 6.699149 7.614881 1.760935 0.000000 7.393907 9.110338 8.171945 7.135343 7.717549 2.162455 2.542115 3.262933 1.024083 3.901283 3.403826 4.677776 5.834778 5.182827 3.625585 6.018589 4.738005 5.089781 5.849077 7.092375 6.466055 7.080966 7.350201 2.016185 5.732474 2.913983 7.030053 5.009786 4.567515 5.972254 7.991170 3.642237 4.057633 0.000000 8.041883 10.105754 9.913150 8.741165 9.371602 3.615972 3.336428 2.655955 1.014906 5.639575 4.944446 6.017060 7.587854 6.928890 5.360646 7.798141 6.438671 6.142974 7.244059 8.799155 7.423126 8.355916 8.439738 2.116553 7.405685 4.538627 8.802620 6.580261 5.440744 7.475031 9.302976 2.515600 3.659964 1.780943 0.000000 C15H11Cl2F3N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.0885095999998 AuxInfo=1/0/N:14,15,19,16,17,22,18,10,12,13,23,21,11,24,20,2,1,3,4,5,8,9,6,7/E:(1,2)(4,5)(18,19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:35ClClFFFN2N2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;;;s6s10;s11;;s10;s10;s13s14;s13s15;s12;s12;s3s4s5s13;s1s18;s19;s2s21s22;s7s8s9;s14;s15;s16;s17;s18;s19;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2492385 0.0924590 0.0707888 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= 15225 NPrTT= 77563 LenC2= 11973 LenP2D= 37067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.00D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 258 258 258 259 259 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2014.99895825670 -2014.99886924698 0.000089009719 -2015.28336977136 -0.284500524386 -2015.23659130093 0.046778470435 -2015.36799484900 -0.131403548075 -2015.37609341731 -0.008098568303 -2015.37673878813 -0.000645370821 -2015.37704642720 -0.000307639068 -2015.37706682978 -0.000020402582 -2015.37717385671 -0.000107026937 -2015.37717766966 -0.000003812949 -2015.37717562842 0.000002041244 -2015.37717867201 -0.000003043593 -2015.37717871248 -0.000000040463 -2015.37717871820 -0.000000005722 -2015.37717871847 -0.000000000275 -2015.37717871847 0.000000000005 -2015.37717871850 -0.000000000029 -2015.37717872 18 2.007761515094e+03 -9.099905871347e+03 2.903212096516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254260 IEndB= 254260 NGot= 402653184 MDV= 402493127 LenX= 402493127 LenY= 402415402 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.02D+03 2.23D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.25D+02 2.45D+00. 105 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.23D+00 1.25D-01. 105 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.53D-03 3.17D-03. 96 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 3.90D-07 4.58D-05. 21 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 5.58D-11 5.91D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 9.36D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 540 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.617 15.375 306.241 13.261 1.245 116.823 592.098 64.435 646.990 40.246 0.961 211.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4348.400S Tue May 2 23:12:10 2017 -100.71204 -100.70940 -24.30240 -24.29402 -24.29389 -14.04458 -14.03818 -14.03201 -14.00822 -10.14668 -10.03167 -9.98119 -9.97945 -9.95146 -9.94397 -9.93752 -9.93645 -9.93069 -9.93067 -9.93043 -9.92556 -9.92549 -9.92344 -9.92184 -9.19097 -9.18834 -7.01702 -7.01440 -7.00301 -7.00232 -7.00034 -6.99975 -1.18053 -1.10760 -1.09888 -0.94458 -0.88440 -0.83437 -0.83140 -0.80831 -0.78148 -0.77857 -0.75727 -0.72125 -0.69819 -0.68880 -0.67860 -0.64506 -0.60247 -0.58139 -0.56951 -0.56504 -0.55866 -0.54144 -0.52706 -0.51028 -0.50822 -0.50720 -0.50061 -0.47541 -0.45736 -0.44706 -0.43728 -0.43024 -0.41876 -0.41231 -0.40727 -0.39902 -0.39527 -0.39266 -0.38394 -0.38157 -0.37364 -0.36431 -0.36076 -0.35347 -0.35183 -0.34466 -0.33662 -0.33560 -0.33059 -0.32245 -0.31918 -0.31063 -0.30055 -0.29287 -0.28384 -0.26462 -0.25749 -0.25374 -0.24779 -0.23756 -0.22889 -0.19207 -0.18594 -0.09737 -0.06978 -0.06007 -0.04966 -0.04481 -0.02015 0.01211 0.01617 0.02319 0.03587 0.04768 0.05131 0.05851 0.07764 0.08671 0.08917 0.10342 0.11093 0.11696 0.13662 0.14091 0.14855 0.15381 0.15738 0.15810 0.16596 0.16861 0.17484 0.18275 0.19501 0.19957 0.20958 0.22153 0.24311 0.25161 0.25435 0.26574 0.26721 0.27486 0.27765 0.28163 0.28679 0.29447 0.29943 0.30214 0.31985 0.32274 0.32503 0.33091 0.33707 0.34540 0.35651 0.35722 0.35963 0.36575 0.37288 0.37398 0.37544 0.38079 0.38580 0.38828 0.39550 0.39619 0.40819 0.41108 0.41917 0.42067 0.42647 0.43534 0.43797 0.44384 0.44671 0.45700 0.46065 0.47258 0.48961 0.49429 0.50180 0.51100 0.51622 0.51858 0.53035 0.54349 0.56235 0.58166 0.60512 0.60986 0.61946 0.63130 0.64600 0.65018 0.65679 0.66209 0.67407 0.68444 0.69093 0.69612 0.71006 0.71465 0.72123 0.73487 0.75270 0.76316 0.76776 0.78558 0.79372 0.79621 0.82232 0.84839 0.85776 0.86987 0.87798 0.89032 0.90999 0.91617 0.92194 0.93893 0.94929 0.95508 0.96014 0.96219 0.97045 0.97370 1.01671 1.02715 1.04175 1.05331 1.06932 1.08680 1.09297 1.10778 1.11542 1.12751 1.13327 1.15500 1.16984 1.19125 1.19997 1.22136 1.25704 1.28658 1.32973 1.39449 1.40175 1.41049 1.43619 1.47030 1.53355 1.76971 1.86479 2.19757 5.85180 5.85423 5.88791 5.89448 5.91673 5.95286 8.74660 8.90308 22.22412 22.34395 22.34544 22.42816 22.51562 22.54674 22.56319 22.57447 22.61410 22.64102 22.68597 22.69931 22.71939 22.77016 22.77045 31.40222 31.45231 31.50192 31.55883 52.90243 52.94111 53.06844 217.64267 217.81610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl F F F N N 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 -0.027108 -0.009092 -0.166177 -0.170225 -0.170048 -0.152384 -0.173025 -0.619881 -0.623168 0.346504 -0.043381 0.356189 0.294608 -0.371227 -0.387841 -0.384290 -0.323672 -0.302713 -0.390278 0.250104 -0.101076 -0.212487 -0.122387 0.287605 0.265339 0.257396 0.264644 0.255714 0.296178 0.266736 0.259140 0.319444 0.347951 0.369880 0.313028 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 21 22 23 24 Cl Cl F F F N N N N C C C C C C C C C C C C C C C -0.027108 -0.009092 -0.166177 -0.170225 -0.170048 -0.152384 -0.173025 0.047514 0.059740 0.346504 -0.043381 0.356189 0.294608 -0.105888 -0.130446 -0.119646 -0.067958 -0.006535 -0.123541 0.250104 -0.101076 0.046653 -0.122387 0.287605 0.00000 1.05405078e+00 3.00662415e+00 -3.28219065e-01 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