Gaussian 09 GINC-KIMIK2033 CBGUSER 000239614 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.0256095999999 0 1 AuxInfo=1/0/N:15,16,11,13,14,8,9,10,12,7,17,1,2,3,4,5,6/E:(4,5)(6,7)(12,13)(14,15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:29ClClFFFNC3CCC3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s1s8;s2s9;s11;s12s15;s3s4s5s12;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20234.inp" -scrdir="/scratch/" chk=000239614.chk nprocshared=4 mem=7GB #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 000239614 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 35 35 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 13 14 17 17 17 7 8 9 10 11 13 18 19 14 20 21 12 22 15 23 16 17 24 25 26 27 16 28 29 1.7912 1.7907 1.3427 1.3453 1.3458 1.3994 1.4793 1.4792 1.4178 1.421 1.53 1.1184 1.1183 1.5305 1.1177 1.1184 1.3959 1.0882 1.3891 1.087 1.3956 1.5123 1.1084 1.1067 1.1082 1.1063 1.402 1.0918 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 6 6 6 13 13 18 6 6 6 14 14 20 7 7 12 7 7 15 10 10 16 1 1 1 8 8 24 2 2 2 9 9 26 11 11 16 12 12 15 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 8 9 9 10 11 11 13 18 19 18 19 19 14 20 21 20 21 21 12 22 22 15 23 23 16 17 17 8 24 25 24 25 25 9 26 27 26 27 27 16 28 28 15 29 29 4 5 12 5 12 12 121.6935 121.6368 116.6457 120.5751 120.8105 118.6138 112.1576 109.7411 109.3452 109.4665 110.5867 105.3168 111.8144 109.9794 109.5011 109.5141 110.5265 105.3032 119.7576 120.302 119.9378 120.1538 120.5777 119.2671 121.5992 117.6746 120.7262 109.9702 107.3447 107.2728 112.3104 111.3973 108.3344 109.9548 107.326 107.2525 112.2119 111.416 108.4718 121.2929 119.5267 119.1803 118.5825 121.8578 119.5597 103.4113 103.3625 116.6425 103.6519 114.1241 114.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 7 7 23 23 10 10 17 17 10 10 10 16 16 16 11 11 28 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 10 11 10 11 13 18 19 13 18 19 14 20 21 14 20 21 12 22 12 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 16 17 16 17 16 28 16 28 15 29 15 29 3 4 5 3 4 5 12 29 12 29 -1.5877 178.7062 -179.7454 0.5485 -81.9505 39.9494 155.0009 96.2947 -141.8054 -26.7539 -84.5628 37.3323 152.5887 97.191 -140.914 -25.6575 -179.8157 -0.3961 -0.1032 179.3164 179.8442 -0.5987 0.1325 179.6896 -78.2648 41.2052 162.9392 159.6786 -80.8513 40.8826 44.0811 163.5512 -74.7149 -79.0363 40.336 162.1911 158.8017 -81.8261 40.029 43.2272 162.5995 -75.5454 0.0173 -179.949 -179.4044 0.6293 -0.0763 179.9095 -179.6392 0.3466 0.0411 -179.9559 -179.9936 0.0094 179.065 -60.3381 58.571 -0.9016 119.6953 -121.3956 -0.0113 179.9857 -179.9972 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7861 LenP2D= 25195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.86D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00356 0.00363 0.00605 0.00823 0.00937 0.01675 0.01858 0.01929 0.01980 0.02092 0.02114 0.02161 0.02359 0.02422 0.02587 0.04433 0.04661 0.05057 0.05350 0.05405 0.05475 0.05646 0.05654 0.09637 0.09705 0.10291 0.12107 0.13122 0.13242 0.14798 0.15660 0.15955 0.16008 0.16012 0.16065 0.16117 0.16123 0.19596 0.21340 0.21542 0.21980 0.22098 0.22417 0.22959 0.23722 0.24178 0.24962 0.25274 0.25513 0.26536 0.27257 0.28259 0.29426 0.31448 0.31533 0.31833 0.32013 0.32130 0.32394 0.32899 0.32948 0.32990 0.33058 0.34617 0.34856 0.35024 0.35253 0.35574 0.35873 0.37417 0.40995 0.41522 0.42835 0.43927 0.45440 0.45898 0.47741 0.47800 0.49615 0.56071 RFO step: Lambda=-7.42040516D-07. 1 2 3 0.00189265 0.00000208 0.00000000 0.00000178 0.00000024 0.00000024 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 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 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 3.57915 3.57758 2.67432 2.69751 2.68308 2.65317 2.78042 2.77934 2.69997 2.70795 2.90221 2.09624 2.08300 2.90236 2.09625 2.08308 2.66299 2.06326 2.65967 2.06573 2.67050 2.83849 2.07714 2.08085 2.07743 2.08115 2.66575 2.06951 2.06533 2.11472 2.11432 2.05415 2.11522 2.12394 2.04402 2.00206 1.92337 1.89217 1.88474 1.91107 1.84397 2.00086 1.92266 1.89263 1.88497 1.91201 1.84437 2.10688 2.11414 2.06212 2.11485 2.10557 2.06274 2.12660 2.07499 2.08104 1.93033 1.83353 1.83757 1.97615 1.94398 1.93414 1.93192 1.83280 1.83746 1.97315 1.94484 1.93568 2.11924 2.07705 2.08689 2.05473 2.11056 2.11785 1.84067 1.85920 1.97196 1.83844 1.96877 1.97348 -0.00246 3.13823 3.13823 -0.00426 -1.37418 0.75702 2.76731 1.76829 -2.38369 -0.37341 -1.38009 0.75001 2.76065 1.76063 -2.39245 -0.38181 3.13842 0.00706 -0.00231 -3.13367 -3.13163 0.00291 0.00910 -3.13955 -1.16909 0.88334 3.07697 2.96207 -1.26869 0.92494 0.96240 3.01482 -1.07473 -1.17884 0.87180 3.06582 2.95388 -1.27867 0.91536 0.95312 3.00376 -1.08540 -0.00347 3.10195 3.12819 -0.04957 -0.01038 3.13334 3.13810 -0.00137 0.00251 -3.12815 -3.10278 0.04974 2.57982 -1.61763 0.46629 -0.59698 1.48875 -2.71052 0.00437 3.13498 -3.13936 -0.00875 0.00012 0.00012 0.00015 -0.00007 -0.00013 -0.00004 0.00007 -0.00007 0.00009 -0.00015 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00020 -0.00024 0.00003 0.00020 -0.00021 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00006 0.00004 0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00002 0.00008 -0.00002 -0.00006 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00013 -0.00019 -0.00020 0.00015 0.00026 -0.00002 0.00004 -0.00002 -0.00003 0.00004 0.00006 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00013 0.00000 -0.00005 0.00002 -0.00010 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00006 -0.00012 0.00006 0.00017 -0.00015 -0.00003 -0.00010 0.00008 0.00000 0.00011 -0.00007 -0.00001 -0.00012 0.00005 -0.00002 0.00005 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00038 0.00036 -0.00006 0.00007 0.00006 -0.00005 0.00004 -0.00005 -0.00005 0.00012 0.00008 -0.00013 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00014 0.00003 0.00018 -0.00021 0.00001 -0.00017 -0.00073 -0.00085 -0.00087 -0.00100 0.00055 0.00068 0.00071 0.00069 0.00082 0.00085 0.00044 0.00047 0.00051 0.00030 0.00033 0.00037 -0.00011 0.00007 0.00001 0.00020 0.00013 0.00005 0.00001 -0.00007 -0.00001 0.00001 -0.00007 -0.00013 -0.00011 -0.00019 -0.00014 -0.00012 -0.00020 0.00021 0.00024 0.00012 0.00018 0.00021 0.00009 0.00012 0.00015 0.00003 0.00002 -0.00028 -0.00016 -0.00046 -0.00006 -0.00010 0.00002 -0.00001 -0.00006 0.00013 0.00025 0.00044 0.00281 0.00314 0.00275 0.00251 0.00284 0.00245 0.00009 -0.00011 0.00012 -0.00008 0.00074 0.00088 0.00064 -0.00030 -0.00051 -0.00005 0.00008 -0.00014 0.00020 -0.00037 -0.00005 0.00008 0.00006 -0.00008 0.00008 0.00005 -0.00016 -0.00017 0.00005 0.00004 0.00011 -0.00002 -0.00004 -0.00006 0.00000 -0.00002 -0.00010 -0.00002 -0.00004 0.00057 -0.00059 0.00002 0.00040 -0.00046 0.00006 0.00017 -0.00005 0.00004 0.00004 -0.00008 -0.00016 0.00010 -0.00039 0.00020 -0.00023 0.00019 0.00014 -0.00002 -0.00002 0.00003 -0.00004 -0.00006 0.00010 -0.00003 0.00022 -0.00023 0.00006 -0.00029 -0.00035 0.00027 0.00004 0.00021 0.00022 -0.00035 -0.00044 0.00019 0.00007 0.00024 0.00008 -0.00016 0.00009 -0.00004 -0.00004 0.00008 -0.00037 -0.00037 -0.00059 0.00072 0.00027 0.00035 0.00277 0.00231 0.00224 0.00179 -0.00074 -0.00060 -0.00080 -0.00024 -0.00010 -0.00029 -0.00141 -0.00194 -0.00188 -0.00191 -0.00245 -0.00238 -0.00034 -0.00010 0.00009 0.00033 0.00030 0.00019 -0.00014 -0.00024 0.00032 0.00017 0.00069 0.00024 0.00008 0.00061 0.00044 0.00028 0.00081 0.00000 -0.00017 0.00036 0.00062 0.00045 0.00098 0.00047 0.00031 0.00083 0.00016 -0.00138 -0.00007 -0.00161 -0.00006 -0.00009 0.00004 0.00001 -0.00036 -0.00005 0.00118 0.00148 0.00057 -0.00014 0.00124 -0.00092 -0.00164 -0.00026 0.00031 0.00000 0.00034 0.00003 0.00061 0.00068 0.00043 -0.00015 -0.00025 -0.00007 0.00012 -0.00016 0.00017 -0.00033 0.00001 0.00005 0.00005 -0.00004 0.00008 0.00003 -0.00004 -0.00017 0.00000 0.00005 0.00000 -0.00007 -0.00004 -0.00006 0.00001 -0.00002 -0.00005 -0.00002 -0.00005 0.00063 -0.00071 0.00009 0.00057 -0.00060 0.00004 0.00007 0.00003 0.00004 0.00015 -0.00014 -0.00017 -0.00002 -0.00034 0.00017 -0.00017 0.00022 0.00016 -0.00002 0.00000 0.00001 -0.00003 -0.00009 0.00011 -0.00003 -0.00016 0.00013 0.00000 -0.00022 -0.00029 0.00022 0.00009 0.00015 0.00017 -0.00023 -0.00035 0.00006 0.00011 0.00020 0.00009 -0.00016 0.00008 -0.00005 -0.00007 0.00011 -0.00023 -0.00033 -0.00040 0.00050 0.00028 0.00018 0.00204 0.00146 0.00137 0.00079 -0.00019 0.00008 -0.00008 0.00045 0.00073 0.00056 -0.00097 -0.00147 -0.00137 -0.00161 -0.00212 -0.00201 -0.00046 -0.00003 0.00010 0.00053 0.00043 0.00024 -0.00013 -0.00032 0.00031 0.00017 0.00062 0.00010 -0.00003 0.00042 0.00030 0.00016 0.00061 0.00021 0.00008 0.00048 0.00080 0.00066 0.00107 0.00059 0.00046 0.00086 0.00018 -0.00166 -0.00024 -0.00207 -0.00013 -0.00019 0.00006 0.00000 -0.00042 0.00008 0.00143 0.00193 0.00338 0.00300 0.00399 0.00159 0.00121 0.00220 0.00040 -0.00011 0.00046 -0.00005 3.57976 3.57827 2.67476 2.69736 2.68283 2.65310 2.78054 2.77919 2.70015 2.70762 2.90222 2.09630 2.08305 2.90232 2.09633 2.08311 2.66296 2.06309 2.65967 2.06578 2.67050 2.83842 2.07710 2.08080 2.07744 2.08113 2.66570 2.06949 2.06528 2.11535 2.11360 2.05424 2.11579 2.12334 2.04406 2.00213 1.92340 1.89221 1.88489 1.91093 1.84380 2.00084 1.92232 1.89281 1.88480 1.91222 1.84453 2.10686 2.11415 2.06213 2.11482 2.10549 2.06285 2.12658 2.07483 2.08116 1.93033 1.83331 1.83728 1.97637 1.94407 1.93429 1.93209 1.83257 1.83710 1.97321 1.94495 1.93588 2.11933 2.07689 2.08696 2.05467 2.11049 2.11796 1.84044 1.85886 1.97156 1.83894 1.96905 1.97366 -0.00042 3.13969 3.13960 -0.00347 -1.37437 0.75711 2.76722 1.76874 -2.38297 -0.37285 -1.38105 0.74854 2.75928 1.75902 -2.39457 -0.38383 3.13797 0.00703 -0.00221 -3.13314 -3.13120 0.00315 0.00897 -3.13987 -1.16878 0.88351 3.07759 2.96218 -1.26872 0.92536 0.96269 3.01498 -1.07413 -1.17863 0.87187 3.06630 2.95468 -1.27800 0.91643 0.95371 3.00421 -1.08454 -0.00329 3.10029 3.12795 -0.05165 -0.01051 3.13315 3.13816 -0.00137 0.00209 -3.12807 -3.10136 0.05167 2.58321 -1.61463 0.47028 -0.59539 1.48996 -2.70832 0.00476 3.13487 -3.13891 -0.00880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000050 0.008110 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030234e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 13 14 17 17 17 7 8 9 10 11 13 18 19 14 20 21 12 22 15 23 16 17 24 25 26 27 16 28 29 1.894 1.8932 1.4152 1.4275 1.4198 1.404 1.4713 1.4708 1.4288 1.433 1.5358 1.1093 1.1023 1.5359 1.1093 1.1023 1.4092 1.0918 1.4074 1.0931 1.4132 1.5021 1.0992 1.1011 1.0993 1.1013 1.4107 1.0951 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 8 6 6 10 6 6 6 13 13 18 6 6 6 14 14 20 7 7 12 7 7 15 10 10 16 1 1 1 8 8 24 2 2 2 9 9 26 11 11 16 12 12 15 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 8 9 9 10 11 11 13 18 19 18 19 19 14 20 21 20 21 21 12 22 22 15 23 23 16 17 17 8 24 25 24 25 25 9 26 27 26 27 27 16 28 28 15 29 29 4 5 12 5 12 12 121.1643 121.1415 117.6942 121.1932 121.6929 117.1139 114.7095 110.2009 108.4133 107.9877 109.4962 105.6515 114.641 110.1603 108.4399 108.0011 109.5499 105.6745 120.7154 121.1315 118.1506 121.172 120.6404 118.1864 121.8455 118.888 119.2346 110.5998 105.0533 105.2852 113.2253 111.3818 110.8179 110.6911 105.0118 105.2786 113.0531 111.4311 110.9062 121.4236 119.0064 119.5699 117.7271 120.926 121.3439 105.4626 106.5241 112.9849 105.3349 112.8024 113.072 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 7 7 23 23 10 10 17 17 10 10 10 16 16 16 11 11 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 10 11 10 11 13 18 19 13 18 19 14 20 21 14 20 21 12 22 12 22 15 23 15 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 16 17 16 17 16 28 16 28 15 29 15 29 3 4 5 3 4 5 12 29 12 -0.1408 179.8075 179.8074 -0.2442 -78.7345 43.3743 158.5549 101.3156 -136.5756 -21.395 -79.0731 42.9726 158.1737 100.8768 -137.0775 -21.8764 179.8184 0.4044 -0.1322 -179.5462 -179.429 0.1667 0.5214 -179.8829 -66.9837 50.6115 176.2974 169.7143 -72.6905 52.9954 55.1412 172.7364 -61.5777 -67.5428 49.9502 175.6586 169.2448 -73.2621 52.4462 54.6095 172.1025 -62.1891 -0.1989 177.7285 179.2322 -2.8404 -0.5948 179.527 179.7998 -0.0784 0.144 -179.2296 -177.7764 2.8499 147.813 -92.6835 26.7164 -34.2045 85.299 -155.3012 0.2501 179.621 -179.8724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 274.0256095999999 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22407 0.97365 1.01219 1.08122 0.92040 1.78696 1.80142 1.80030 0.22845 0.22744 0.22765 0.72460 0.90596 0.89091 0.61460 0.94090 0.90527 0.74381 1.22406 0.97365 1.01220 1.08143 0.92047 1.79953 1.80270 1.78644 0.22770 0.22736 0.22845 0.88122 0.92202 0.71835 0.89364 0.96521 0.59885 1.13094 0.86128 1.02813 0.89199 1.16594 1.40512 1.37895 0.32540 0.48720 0.46515 1.13095 0.86130 1.02708 0.89872 1.41059 1.39805 1.13969 0.49458 0.48095 0.30178 1.13095 0.86130 1.02694 0.89868 1.41799 1.11815 1.41231 0.49847 0.28735 0.49307 1.15909 0.83118 0.80491 0.73198 0.93445 1.12274 1.03686 0.02986 0.32116 0.18541 1.17439 0.81406 0.76855 0.27792 0.85891 0.84398 0.87885 -0.13309 0.06713 -0.06076 1.17432 0.81425 0.73074 0.63939 0.97171 0.82952 0.83054 0.30565 0.03444 0.10522 1.17432 0.81424 0.73090 0.63794 0.83242 0.88200 0.91714 0.12395 0.09749 0.21811 1.17423 0.81395 0.74192 0.56122 0.90509 0.86354 0.89439 0.05463 0.24461 0.22963 1.17429 0.81408 0.74892 0.51909 0.94405 0.84159 0.86547 0.12209 0.21081 0.13432 1.17427 0.81397 0.75402 0.40749 0.88725 0.85975 0.89274 -0.10203 0.07772 -0.04111 1.17436 0.81414 0.73253 0.75959 0.78686 0.90506 0.94066 0.09312 0.12790 0.25224 1.17437 0.81413 0.73278 0.75809 0.93808 0.92486 0.76897 0.25165 0.13517 0.08995 1.17438 0.81407 0.75520 0.52628 0.92212 0.82105 0.87715 -0.05015 0.20096 0.17491 1.17430 0.81408 0.74654 0.56254 0.94941 0.82931 0.86761 0.16711 0.18465 0.14056 1.17465 0.81372 0.82359 0.26517 0.86312 0.75082 0.76171 0.11200 0.09688 0.10490 0.50921 0.25739 0.50225 0.21357 0.50956 0.26192 0.50196 0.21355 0.51749 0.22754 0.52043 0.24497 0.50659 0.20271 0.50847 0.22226 0.50659 0.20655 0.50904 0.22525 0.51743 0.24919 0.51467 0.21851 2.7427 1.5479 1.8154 3.6351 -129.5047 -114.6935 -109.3075 0.8421 1.7534 10.3337 -11.6695 3.1418 8.5277 0.8421 1.7534 10.3337 -190.0014 55.8976 39.1463 -81.3343 44.4034 53.7103 -69.0825 15.0083 17.5648 14.9152 -5701.8023 -1762.1793 -868.5489 -29.0569 402.4933 27.5808 -83.5763 296.3017 -72.4285 -1273.4543 -1050.5398 -412.1007 25.5177 124.5587 -36.4970 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 0 274.0256095999999 AuxInfo=1/0/N:15,16,11,13,14,8,9,10,12,7,17,1,2,3,4,5,6/E:(4,5)(6,7)(12,13)(14,15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:29ClClFFFNC3CCC3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s1s8;s2s9;s11;s12s15;s3s4s5s12;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.434930 0.000000 7.824012 8.785797 0.000000 7.879369 7.665189 2.262206 0.000000 6.417603 7.711667 2.271925 2.263963 0.000000 3.318637 3.325057 6.089721 5.632988 5.075268 0.000000 4.279641 4.292529 4.853399 4.553510 4.216221 1.403995 0.000000 2.827142 3.547447 6.433263 5.796086 4.925034 1.471336 2.504807 0.000000 3.548036 2.828021 7.342649 6.946050 6.509855 1.470766 2.504025 2.517821 0.000000 4.799191 5.253515 3.663794 3.300308 2.802303 2.467887 1.428765 2.905632 3.819966 0.000000 5.248074 4.825967 5.047485 5.006175 5.038052 2.477625 1.432986 3.828589 2.917721 2.441530 0.000000 6.031880 6.404350 2.432919 2.440446 2.437958 3.753658 2.466576 4.314811 4.970482 1.409195 2.802377 0.000000 1.894003 4.970091 6.444158 6.207311 4.786447 2.532315 3.286312 1.535785 3.489677 3.381664 4.583153 4.679230 0.000000 4.971346 1.893176 8.030167 7.323624 7.322082 2.530934 3.287328 3.484826 1.535861 4.576722 3.398693 5.599061 4.760084 0.000000 6.389175 6.066820 4.228620 4.476918 4.829290 3.762863 2.474308 4.978903 4.325128 2.813496 1.407438 2.417016 5.600440 4.699965 0.000000 6.754380 6.782935 2.845144 3.244046 3.702569 4.288724 2.884738 5.203762 5.204822 2.466646 2.457856 1.413166 5.669038 5.680544 1.410654 0.000000 6.909381 7.523465 1.415190 1.427459 1.419824 4.974683 3.830512 5.206145 6.306853 2.507426 4.303780 1.502066 5.373406 6.943377 3.795443 2.515275 0.000000 3.796436 3.784766 6.010294 5.062575 4.352158 2.126624 2.714804 1.109283 3.345156 2.666671 4.103389 4.005275 2.154378 4.013914 5.069838 5.059114 4.680346 0.000000 2.953334 2.932449 7.505274 6.732737 5.960690 2.098666 3.370237 1.102274 2.553182 3.940478 4.557326 5.343753 2.168780 3.283461 5.810907 6.165997 6.247459 1.762177 0.000000 3.787698 3.796200 7.343948 7.251033 6.784032 2.125621 2.710958 3.347272 1.109290 4.094829 2.672427 5.057480 4.023520 2.154625 4.007248 5.053344 6.476586 4.207043 3.542522 0.000000 2.936690 2.951000 8.112072 7.728043 7.067339 2.098544 3.369016 2.555097 1.102318 4.546901 3.950722 5.799950 3.289623 2.169568 5.351025 6.163874 7.050644 3.542819 2.245004 1.762485 0.000000 4.550192 5.367687 3.947544 3.366981 2.421353 2.733434 2.201470 2.572350 4.199559 1.091828 3.447833 2.151677 2.857079 5.021761 3.904443 3.436200 2.673876 2.087098 3.615993 4.654315 4.721928 0.000000 5.361275 4.576604 6.104679 6.062721 6.108750 2.739526 2.201153 4.205871 2.582613 3.445351 1.093137 3.894924 5.027069 2.877368 2.151569 3.430534 5.396285 4.660343 4.730102 2.088399 3.623763 4.376575 0.000000 2.424214 5.706084 5.559156 5.619530 4.003198 2.787809 3.070187 2.213190 3.914166 2.886398 4.295843 4.005837 1.099174 5.246954 5.104841 5.013573 4.618704 2.616050 3.105541 4.232724 3.936740 2.410318 4.892860 0.000000 2.428861 5.453671 6.946903 6.572614 5.040512 3.476683 4.235879 2.191858 4.414704 4.121894 5.593937 5.380177 1.101139 5.565688 6.565090 6.503197 5.844607 2.461657 2.535819 5.047439 4.091626 3.364394 6.074411 1.811353 0.000000 5.700653 2.422970 7.500000 6.722801 7.020608 2.779240 3.065537 3.899489 2.211267 4.284073 2.903058 5.101006 5.238011 1.099327 4.030757 5.026756 6.455121 4.210826 3.922086 2.617960 3.104353 4.880299 2.437058 5.562692 6.074408 0.000000 5.462879 2.428127 8.975375 8.360922 8.357466 3.475786 4.233116 4.414573 2.192663 5.585157 4.130707 6.558676 5.571703 1.101299 5.391209 6.506935 7.948766 5.041777 4.091956 2.459432 2.541480 6.068472 3.374668 6.088749 6.380995 1.812573 0.000000 7.204035 6.674408 4.898963 5.289999 5.804534 4.637345 3.457262 5.946130 4.947173 3.908556 2.162181 3.414622 6.582189 5.166898 1.095139 2.171176 4.682037 6.096848 6.711413 4.465922 5.989297 4.999566 2.454821 6.098116 7.580762 4.429055 5.689471 0.000000 7.761709 7.802105 2.556610 3.315501 4.056389 5.381573 3.977608 6.268178 6.272329 3.456304 3.451939 2.186102 6.671674 6.693528 2.188236 1.092926 2.734590 6.069063 7.242930 6.065097 7.241533 4.331386 4.332336 5.946806 7.469499 5.974732 7.483841 2.519685 0.000000 0.4747783 0.1939202 0.1662464 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= 200 200 200 201 201 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7838 LenP2D= 25039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.01D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1699.43051248605 -1699.48491783447 -0.054405348418 -1699.65673843364 -0.171820599170 -1699.65533059944 0.001407834200 -1699.67517010354 -0.019839504098 -1699.67597561511 -0.000805511573 -1699.67601434175 -0.000038726635 -1699.67602722382 -0.000012882071 -1699.67618965939 -0.000162435575 -1699.67618963732 0.000000022070 -1699.67618990697 -0.000000269648 -1699.67619015226 -0.000000245288 -1699.67619016939 -0.000000017135 -1699.67619016994 -0.000000000551 -1699.67619017007 -0.000000000131 -1699.67619017010 -0.000000000021 -1699.67619017 16 1.694453775719e+03 -6.972851794739e+03 2.100314718381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07907705e+00 6.08982079e-01 7.14221973e-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 17 17 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.031607834 -0.013740220 0.015817625 0.015231717 0.001481115 -0.034761227 -0.049647582 0.027875043 0.043284850 0.007229070 0.027914671 -0.069335336 0.015173513 -0.073289048 0.004708655 0.012962080 -0.004503303 -0.004633300 0.011775241 -0.003227430 -0.006195958 -0.005424873 0.008759298 -0.005611255 -0.003143697 -0.005751824 0.008247066 0.003759340 -0.002003549 -0.002911215 0.005657143 0.000271861 0.000008021 -0.013025841 -0.003974131 -0.004538442 -0.031192193 -0.000195539 -0.014703407 -0.009593227 0.010416774 0.031138808 -0.004286365 0.005482396 0.008122807 -0.008504229 0.004907657 0.007301927 0.029684043 0.017077673 0.020408865 0.005017000 -0.001343749 0.004387908 -0.007887569 -0.002425563 0.005818711 0.000322295 -0.000112381 -0.006599757 -0.007697618 0.006576062 0.000526509 -0.001816877 -0.002224599 -0.001370423 0.002234780 0.002384498 0.001545684 0.002602952 0.002956297 -0.003810372 0.001237627 0.002047437 0.001121845 0.002715879 -0.004231772 0.001732822 -0.000546127 -0.001862239 -0.001103132 0.000195364 0.001458492 0.001873625 -0.004639681 -0.000723926 -0.000471904 0.073289048 0.016882999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1699.70202926316 -1699.70426717650 -0.002237913337 -1699.70426664658 0.000000529923 -1699.70427907964 -0.000012433058 -1699.70428401634 -0.000004936709 -1699.70443847101 -0.000154454669 -1699.70443882412 -0.000000353110 -1699.70443873168 0.000000092441 -1699.70443884547 -0.000000113791 -1699.70443884719 -0.000000001716 -1699.70443884732 -0.000000000129 -1699.70443884728 0.000000000039 -1699.70443884733 -0.000000000052 -1699.70443885 13 1.693454829590e+03 -6.937000553569e+03 2.083116482303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700197 -100.698728 -24.303803 -24.302581 -24.295496 -14.046384 -10.150336 -9.975018 -9.973349 -9.971257 -9.964921 -9.963619 -9.948172 -9.929327 -9.928066 -9.925985 -9.922549 -9.178875 -9.177409 -7.004550 -7.003054 -6.991179 -6.990766 -6.989729 -6.989316 -1.184685 -1.111575 -1.103210 -0.897110 -0.804047 -0.787328 -0.777191 -0.729499 -0.712165 -0.702437 -0.659727 -0.639615 -0.599495 -0.592448 -0.567839 -0.549774 -0.514231 -0.511238 -0.507348 -0.479676 -0.467462 -0.456641 -0.443979 -0.430117 -0.421941 -0.409744 -0.403088 -0.396370 -0.387277 -0.385956 -0.380518 -0.374485 -0.365410 -0.359845 -0.356318 -0.350915 -0.348943 -0.341964 -0.338599 -0.335673 -0.322660 -0.286661 -0.269432 -0.265377 -0.263940 -0.263154 -0.252120 -0.191857 -0.076206 -0.048043 -0.042663 -0.039556 0.032598 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5.929017 5.930694 8.623800 8.680132 22.232062 22.410858 22.462362 22.471566 22.545502 22.560309 22.575450 22.606725 22.636472 22.706946 22.768302 31.539797 52.912745 52.931896 53.059733 217.493936 217.556601 137.017136 137.017139 37.166816 37.166738 37.167194 22.046931 15.964877 15.956988 15.957763 15.957732 15.958067 15.958071 15.953178 15.953076 15.955420 15.954633 15.954580 21.398303 21.398301 20.479851 20.479882 20.497112 20.497797 20.497092 20.497771 3.299488 3.872828 3.883485 1.790157 1.601665 2.230323 2.421705 1.848683 1.975405 1.887041 1.994135 2.275644 1.596125 1.835170 1.905508 1.663081 2.191750 2.692825 1.795190 1.325695 1.448811 1.372856 1.188114 1.244702 1.377309 1.345063 1.450962 1.588871 2.980037 3.008230 1.491182 1.473772 2.090957 2.214072 3.046689 1.905591 2.223804 2.650034 2.483635 1.832128 1.796548 1.575012 2.329957 2.290145 2.273092 2.211700 1.285520 1.610270 1.688083 1.696342 2.365353 2.276524 3.164510 3.515868 2.530173 1.947130 1.511077 1.497570 1.314946 1.180803 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57.408436 57.407420 57.405480 57.398746 57.389484 57.384227 57.392981 57.400375 57.384457 80.070319 135.441011 135.438370 135.432550 561.679848 561.748410 1.693454829590D+03 PT4266.500S Sun Feb 4 15:18:21 2018 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 Cl Cl F F F N C C C C C C C C C C C H H H H H H H H H H H H -0.009794 -0.007105 -0.140087 -0.143665 -0.145206 -0.157638 0.510057 -0.435793 -0.428525 -0.483219 -0.374705 0.275927 -0.586465 -0.588053 -0.215958 -0.436100 0.233441 0.233400 0.284183 0.228513 0.284484 0.254969 0.234602 0.290701 0.269276 0.286852 0.265707 0.233382 0.266820 0.00000 -14.04638 -10.15034 -9.97502 -9.97335 -9.97126 -9.96492 -9.96362 -9.94817 -9.92933 -9.92807 -9.92598 -9.92255 -9.17888 -9.17741 -7.00455 -7.00305 -6.99118 -6.99077 -6.98973 -6.98932 -1.18468 -1.11157 -1.10321 -0.89711 -0.80405 -0.78733 -0.77719 -0.72950 -0.71217 -0.70244 -0.65973 -0.63961 -0.59950 -0.59245 -0.56784 -0.54977 -0.51423 -0.51124 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 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0.93581 0.84143 0.85518 0.11225 0.20485 0.14141 1.17429 0.81398 0.75472 0.41351 0.88423 0.86196 0.88271 -0.16709 0.08411 -0.01183 1.17447 0.81409 0.73512 0.77356 0.80240 0.89817 0.88105 0.15378 0.12146 0.20068 1.17447 0.81409 0.73504 0.77200 0.96197 0.92497 0.69464 0.25509 0.13501 0.08881 1.17441 0.81409 0.75518 0.53632 0.91311 0.82612 0.86631 -0.03995 0.19726 0.17937 1.17433 0.81409 0.74845 0.55980 0.94648 0.82601 0.85495 0.17095 0.16409 0.12342 1.17490 0.81366 0.81424 0.37823 0.83811 0.71293 0.72602 0.10686 0.09412 0.09672 0.51067 0.24733 0.50996 0.21245 0.51076 0.25290 0.50973 0.21286 0.51516 0.22886 0.51836 0.25138 0.51034 0.19704 0.50897 0.22219 0.51028 0.20240 0.50917 0.22463 0.51546 0.25227 0.51195 0.22375 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 Cl Cl F F F N C C C C C C C C C C C H H H H H H H H H H H H -0.061788 -0.058195 -0.164480 -0.166196 -0.174564 -0.141864 0.493711 -0.423077 -0.417049 -0.493546 -0.362022 0.309407 -0.554779 -0.556107 -0.222204 -0.382574 0.244202 0.241996 0.277587 0.236340 0.277409 0.255981 0.230258 0.292614 0.268839 0.287327 0.266202 0.232275 0.264297 0.00000 1.25155619e+00 5.80317527e-01 6.91975597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1811 1.4750 1.7588 3.9229 -127.2504 -115.8986 -110.2430 1.1950 1.0635 13.3002 -9.4531 1.8987 7.5543 1.1950 1.0635 13.3002 -154.1017 53.4372 29.5639 -79.1553 44.5472 50.2229 -62.6842 12.4360 15.5577 20.6396 -5392.2063 -1938.9383 -895.4039 -19.7038 349.5974 29.5739 1.0099 255.7827 -9.0808 -1265.3090 -1026.2519 -442.7791 73.6983 98.7703 -49.5971 0 -1699.7044388 3.775E-9 7.819E-5 -7.0281235,1.4116619,5.6164615,0.8884813,0.7906887,9.8883653 C01 [X(C11H12Cl2F3N1)] 1.2515562 0.5803175 0.6919756 @ 0.000090307 -0.000044060 0.000083081 0.000035327 0.000010757 -0.000128764 -0.000101098 -0.000021606 0.000110026 -0.000011756 -0.000033150 0.000081019 -0.000042214 0.000067268 0.000132335 -0.000004492 -0.000022748 0.000074847 0.000051515 0.000130328 0.000058370 0.000023531 -0.000003339 -0.000031321 -0.000039184 0.000016436 -0.000020282 -0.000106433 -0.000024807 -0.000099841 0.000062784 -0.000051040 -0.000096670 -0.000063265 -0.000100188 0.000227728 -0.000129968 0.000030999 -0.000077177 -0.000041350 -0.000018612 0.000136955 -0.000021530 -0.000013605 -0.000044746 0.000009831 0.000074712 -0.000043014 0.000195712 0.000044180 -0.000432323 0.000027469 0.000011480 -0.000019232 0.000011421 -0.000023288 -0.000017205 -0.000042424 0.000027668 0.000016697 -0.000002453 -0.000017875 0.000015230 -0.000002529 0.000005433 0.000091391 0.000038593 0.000009682 -0.000010586 0.000015087 -0.000009734 0.000020987 0.000018019 -0.000017576 0.000044082 -0.000015494 -0.000005121 -0.000017652 0.000013040 0.000002703 -0.000048647 0.000019759 0.000006129 -0.000011721 0.000011793 -0.000031026 0.000006432 274.0256095999999 AuxInfo=1/0/N:15,16,11,13,14,8,9,10,12,7,17,1,2,3,4,5,6/E:(4,5)(6,7)(12,13)(14,15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:29ClClFFFNC3CCC3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s1s8;s2s9;s11;s12s15;s3s4s5s12;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239614 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12Cl2F3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.0256095999999 0 1 AuxInfo=1/0/N:15,16,11,13,14,8,9,10,12,7,17,1,2,3,4,5,6/E:(4,5)(6,7)(12,13)(14,15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:29ClClFFFNC3CCC3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s1s8;s2s9;s11;s12s15;s3s4s5s12;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21194.inp" -scrdir="/scratch/" chk=000239614-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239614 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 35 35 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000480 0.000094 0.141267 0.032042 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.422280e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.7247945379 210 480 210 73 73 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 29 29 29 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 0 274.0256095999999 AuxInfo=1/0/N:15,16,11,13,14,8,9,10,12,7,17,1,2,3,4,5,6/E:(4,5)(6,7)(12,13)(14,15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:29ClClFFFNC3CCC3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s1s8;s2s9;s11;s12s15;s3s4s5s12;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.434931 0.000000 7.824012 8.785797 0.000000 7.879370 7.665190 2.262206 0.000000 6.417604 7.711668 2.271925 2.263963 0.000000 3.318637 3.325057 6.089721 5.632988 5.075269 0.000000 4.279641 4.292528 4.853400 4.553511 4.216222 1.403994 0.000000 2.827142 3.547447 6.433263 5.796086 4.925034 1.471336 2.504807 0.000000 3.548036 2.828021 7.342649 6.946050 6.509855 1.470766 2.504024 2.517820 0.000000 4.799192 5.253515 3.663794 3.300308 2.802303 2.467887 1.428765 2.905632 3.819966 0.000000 5.248074 4.825966 5.047486 5.006176 5.038053 2.477625 1.432986 3.828589 2.917721 2.441529 0.000000 6.031880 6.404350 2.432918 2.440447 2.437958 3.753658 2.466576 4.314811 4.970483 1.409195 2.802377 0.000000 1.894004 4.970091 6.444158 6.207311 4.786447 2.532314 3.286311 1.535785 3.489677 3.381665 4.583152 4.679230 0.000000 4.971346 1.893176 8.030167 7.323624 7.322082 2.530934 3.287328 3.484825 1.535861 4.576722 3.398693 5.599062 4.760084 0.000000 6.389174 6.066820 4.228620 4.476919 4.829291 3.762863 2.474308 4.978902 4.325128 2.813495 1.407438 2.417016 5.600439 4.699965 0.000000 6.754379 6.782934 2.845144 3.244047 3.702570 4.288723 2.884738 5.203761 5.204821 2.466645 2.457855 1.413166 5.669037 5.680544 1.410653 0.000000 6.909381 7.523464 1.415190 1.427459 1.419825 4.974683 3.830512 5.206144 6.306853 2.507425 4.303779 1.502065 5.373405 6.943376 3.795443 2.515275 0.000000 3.796437 3.784766 6.010295 5.062575 4.352159 2.126624 2.714804 1.109283 3.345156 2.666672 4.103389 4.005276 2.154378 4.013913 5.069838 5.059114 4.680346 0.000000 2.953334 2.932450 7.505274 6.732738 5.960690 2.098667 3.370237 1.102274 2.553182 3.940479 4.557326 5.343753 2.168779 3.283460 5.810907 6.165997 6.247459 1.762177 0.000000 3.787697 3.796200 7.343948 7.251034 6.784032 2.125621 2.710957 3.347272 1.109290 4.094829 2.672427 5.057480 4.023519 2.154625 4.007248 5.053343 6.476585 4.207043 3.542522 0.000000 2.936689 2.951000 8.112072 7.728043 7.067340 2.098545 3.369016 2.555097 1.102318 4.546902 3.950722 5.799951 3.289623 2.169568 5.351025 6.163874 7.050644 3.542820 2.245004 1.762485 0.000000 4.550193 5.367687 3.947544 3.366981 2.421353 2.733434 2.201471 2.572350 4.199559 1.091828 3.447833 2.151677 2.857078 5.021761 3.904442 3.436200 2.673876 2.087098 3.615993 4.654315 4.721928 0.000000 5.361275 4.576604 6.104679 6.062721 6.108751 2.739526 2.201153 4.205871 2.582613 3.445351 1.093137 3.894925 5.027069 2.877369 2.151569 3.430533 5.396285 4.660344 4.730102 2.088399 3.623764 4.376575 0.000000 2.424215 5.706085 5.559156 5.619530 4.003199 2.787810 3.070187 2.213191 3.914167 2.886399 4.295843 4.005837 1.099174 5.246954 5.104841 5.013572 4.618704 2.616051 3.105542 4.232724 3.936740 2.410318 4.892860 0.000000 2.428862 5.453671 6.946904 6.572614 5.040513 3.476684 4.235879 2.191858 4.414704 4.121895 5.593937 5.380178 1.101140 5.565688 6.565090 6.503197 5.844607 2.461658 2.535820 5.047439 4.091626 3.364394 6.074412 1.811354 0.000000 5.700653 2.422970 7.500000 6.722802 7.020609 2.779240 3.065536 3.899490 2.211267 4.284074 2.903058 5.101007 5.238011 1.099327 4.030757 5.026756 6.455121 4.210827 3.922087 2.617960 3.104354 4.880300 2.437058 5.562693 6.074409 0.000000 5.462878 2.428127 8.975375 8.360923 8.357466 3.475786 4.233115 4.414573 2.192663 5.585157 4.130707 6.558676 5.571702 1.101299 5.391209 6.506935 7.948766 5.041777 4.091955 2.459432 2.541480 6.068472 3.374668 6.088749 6.380995 1.812573 0.000000 7.204035 6.674407 4.898964 5.289999 5.804535 4.637344 3.457262 5.946129 4.947173 3.908556 2.162181 3.414623 6.582188 5.166897 1.095139 2.171176 4.682037 6.096848 6.711413 4.465922 5.989297 4.999566 2.454820 6.098116 7.580763 4.429055 5.689471 0.000000 7.761709 7.802105 2.556611 3.315502 4.056389 5.381573 3.977609 6.268178 6.272329 3.456304 3.451940 2.186102 6.671674 6.693529 2.188236 1.092927 2.734590 6.069063 7.242931 6.065097 7.241534 4.331386 4.332336 5.946806 7.469499 5.974733 7.483842 2.519685 0.000000 C11H12Cl2F3N 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 0 274.0256095999999 AuxInfo=1/0/N:15,16,11,13,14,8,9,10,12,7,17,1,2,3,4,5,6/E:(4,5)(6,7)(12,13)(14,15,16)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:29ClClFFFNC3CCC3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s1s8;s2s9;s11;s12s15;s3s4s5s12;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4747783 0.1939202 0.1662464 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= 9045 NPrTT= 44942 LenC2= 7838 LenP2D= 25039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.01D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1699.45384037096 -1699.48085363465 -0.027013263689 -1699.68150810133 -0.200654466679 -1699.68436211062 -0.002854009293 -1699.70305962221 -0.018697511586 -1699.70434550904 -0.001285886832 -1699.70441576549 -0.000070256452 -1699.70442862090 -0.000012855405 -1699.70443101592 -0.000002395024 -1699.70450463133 -0.000073615413 -1699.70450494818 -0.000000316849 -1699.70450482448 0.000000123704 -1699.70450503741 -0.000000212931 -1699.70450504333 -0.000000005925 -1699.70450504373 -0.000000000400 -1699.70450504373 0.000000000001 -1699.70450504379 -0.000000000060 -1699.70450504 17 1.693454468594e+03 -6.936999999727e+03 2.083116231552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138727. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.11D-14 1.11D-09 XBig12= 3.35D+02 1.18D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.11D-14 1.11D-09 XBig12= 8.59D+01 1.45D+00. 87 vectors produced by pass 2 Test12= 1.11D-14 1.11D-09 XBig12= 2.88D-01 5.54D-02. 87 vectors produced by pass 3 Test12= 1.11D-14 1.11D-09 XBig12= 2.29D-04 2.19D-03. 65 vectors produced by pass 4 Test12= 1.11D-14 1.11D-09 XBig12= 5.49D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.11D-09 XBig12= 4.68D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.11D-09 XBig12= 1.55D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.775 10.005 124.869 3.854 21.120 125.680 323.218 25.943 208.024 4.874 58.399 244.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1830.600S Sun Feb 4 15:26:15 2018 -100.70019 -100.69877 -24.30381 -24.30258 -24.29549 -14.04638 -10.15034 -9.97501 -9.97335 -9.97126 -9.96492 -9.96362 -9.94817 -9.92933 -9.92807 -9.92599 -9.92254 -9.17887 -9.17744 -7.00455 -7.00309 -6.99118 -6.99076 -6.98977 -6.98935 -1.18468 -1.11158 -1.10321 -0.89711 -0.80405 -0.78733 -0.77719 -0.72950 -0.71216 -0.70244 -0.65973 -0.63961 -0.59949 -0.59245 -0.56784 -0.54977 -0.51423 -0.51124 -0.50735 -0.47968 -0.46746 -0.45664 -0.44398 -0.43012 -0.42194 -0.40974 -0.40309 -0.39637 -0.38728 -0.38595 -0.38052 -0.37448 -0.36541 -0.35984 -0.35632 -0.35091 -0.34894 -0.34196 -0.33860 -0.33567 -0.32266 -0.28666 -0.26944 -0.26537 -0.26396 -0.26317 -0.25213 -0.19186 -0.07620 -0.04804 -0.04267 -0.03956 0.03260 0.04262 0.04551 0.06131 0.07376 0.08110 0.08516 0.09238 0.10107 0.10188 0.11126 0.11580 0.12731 0.13391 0.14269 0.15667 0.16080 0.16751 0.17519 0.18323 0.20332 0.21114 0.22128 0.23299 0.23662 0.24951 0.25554 0.25802 0.26746 0.27415 0.27744 0.28801 0.30293 0.30921 0.31982 0.32157 0.32455 0.34372 0.35558 0.36415 0.36949 0.37870 0.38716 0.39318 0.40174 0.41092 0.42165 0.42807 0.43478 0.44397 0.46724 0.47511 0.49356 0.50003 0.51750 0.53806 0.58206 0.59183 0.60824 0.61150 0.62941 0.66832 0.67752 0.69021 0.69886 0.71364 0.73100 0.75001 0.75863 0.76093 0.76811 0.77946 0.79547 0.85611 0.86006 0.87993 0.88931 0.89704 0.91769 0.93787 0.94475 0.95340 0.97191 0.97709 0.99279 1.02402 1.05603 1.06551 1.08838 1.09366 1.10039 1.10433 1.11509 1.12932 1.13336 1.14286 1.17436 1.18249 1.20241 1.21257 1.28913 1.35845 1.41682 1.46908 1.54929 1.80386 1.84738 2.17323 5.89384 5.89521 5.90168 5.91040 5.92900 5.93070 8.62378 8.68011 22.23206 22.41086 22.46236 22.47157 22.54550 22.56031 22.57545 22.60673 22.63647 22.70694 22.76830 31.53980 52.91275 52.93189 53.05973 217.49392 217.55658 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 Cl Cl F F F N C C C C C C C C C C C H H H H H H H H H H H H -0.061665 -0.058145 -0.164489 -0.166235 -0.174582 -0.141979 0.493988 -0.422929 -0.417243 -0.493576 -0.362204 0.309469 -0.555030 -0.556156 -0.222147 -0.382615 0.244273 0.241975 0.277579 0.236394 0.277453 0.255987 0.230278 0.292641 0.268845 0.287359 0.266226 0.232247 0.264279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl F F F N C C C C C C C C C C C -0.061665 -0.058145 -0.164489 -0.166235 -0.174582 -0.141979 0.493988 0.096625 0.096604 -0.237589 -0.131926 0.309469 0.006457 -0.002571 0.010100 -0.118336 0.244273 0.00000 1.19941853e+00 -5.99818565e-01 -7.63901765e-01 1.85774701e+02 1.00050098e+01 1.24869456e+02 3.85421883e+00 2.11200473e+01 1.25679552e+02 -3.3843 0.0016 0.0020 0.0031 4.9581 7.7916 14.8403 26.2121 38.8670 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8164 26.1842 38.8620 52.3394 68.1756 93.2274 116.7620 131.2480 141.2769 175.2091 186.2952 257.2292 284.6766 308.7473 326.6571 374.1308 381.0505 422.5852 435.1690 444.0635 482.7856 519.3540 531.0830 551.6594 601.1312 607.3968 609.0143 629.8897 675.6480 692.2001 762.6048 785.3105 863.5727 869.3863 879.2169 887.0267 920.1028 949.7448 969.6992 973.6590 982.3281 1006.9460 1010.2109 1027.0659 1046.7777 1072.5941 1113.6591 1164.2250 1174.5750 1183.1191 1198.3507 1229.4972 1261.8913 1275.4070 1302.7183 1307.4399 1323.7602 1356.8599 1358.2811 1383.6522 1395.2334 1441.1475 1443.0650 1454.1000 1469.9368 1490.4927 1505.8179 1585.8186 1627.4975 2977.0776 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