Gaussian 09 GINC-KIMIK2161 CBGUSER 000112847 EM64L-G09RevD.01 8-Aug-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 310.5922095999998 0 1 AuxInfo=1/0/N:21,20,19,12,15,11,16,9,18,13,14,10,17,1,2,3,4,8,6,7,5/E:(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s5;s9;s9;s5;s1s10s11;s10s12;s13;s2s3s4s9;s8s16;s13;s18;s19s20;s11;s12;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19275.inp" -scrdir="/scratch/" chk=000112847.chk nprocshared=12 mem=21GB #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 000112847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 15 16 16 18 19 19 20 20 21 14 17 17 17 10 13 8 8 18 11 12 17 14 15 14 22 15 23 16 19 24 18 25 20 21 26 21 27 28 1.7251 1.3661 1.3659 1.365 1.3633 1.3839 1.2547 1.2547 1.4201 1.3949 1.3949 1.4912 1.395 1.3948 1.395 1.0878 1.3948 1.0865 1.3837 1.3837 1.0869 1.3949 1.0863 1.3949 1.3948 1.0859 1.3947 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 11 11 12 5 5 14 9 9 14 9 9 15 5 5 16 1 1 10 10 10 12 13 13 18 2 2 2 3 3 4 8 8 16 13 13 21 18 18 21 19 19 20 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 7 18 18 12 17 17 14 15 15 14 22 22 15 23 23 16 19 19 10 11 11 12 24 24 18 25 25 3 4 9 4 9 9 16 20 20 21 26 26 21 27 27 20 28 28 117.6188 122.044 118.9777 118.9783 120.0001 120.0206 119.9793 121.2441 118.7444 120.0115 119.9978 119.6629 120.3393 120.0058 121.0733 118.9207 119.2301 119.1434 121.6265 120.9683 119.041 119.9907 119.9941 121.0346 118.9674 119.1837 120.2508 120.5515 105.0968 105.5477 113.632 105.5492 113.6059 112.6308 120.0098 119.9954 119.9948 119.1873 120.897 119.9157 120.0109 122.0279 117.9612 119.9969 119.9665 120.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 6 6 7 7 12 12 17 17 11 11 17 17 11 11 11 12 12 12 5 5 15 15 5 5 14 14 9 9 22 22 9 9 23 23 5 5 19 19 5 5 16 16 13 13 25 25 8 8 16 16 13 13 26 26 18 18 27 27 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 10 10 13 13 18 18 18 18 11 11 11 11 12 12 12 12 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 14 15 16 19 16 20 16 20 14 22 14 22 15 23 15 23 2 3 4 2 3 4 1 11 1 11 12 24 12 24 1 10 1 10 10 24 10 24 18 25 18 25 21 26 21 26 8 20 8 20 21 27 21 27 20 28 20 28 19 28 19 28 119.9928 -60.0528 -45.0917 134.9954 -179.8892 0.0109 0.082 179.9821 -0.0063 179.9964 179.9949 -0.0023 0.0073 -179.8494 -179.994 0.1494 -179.9988 -59.9016 60.0411 0.0024 120.0996 -119.9576 0.0056 179.9548 -179.9482 0.001 -179.955 -0.6745 0.0 179.2805 179.9523 0.0022 -0.0504 179.9994 -0.0041 -179.2994 179.8556 0.5603 -179.9054 -1.2599 0.0053 178.6508 179.9131 -0.09 0.0023 179.9992 179.8863 -0.0138 1.245 -178.6551 -179.8854 0.0893 0.0148 179.9895 -0.0014 -179.9994 -179.9983 0.0037 -0.0071 179.9909 -179.9828 0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54417 LenC2= 8705 LenP2D= 28108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.72D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00196 0.00595 0.01580 0.01816 0.01952 0.02012 0.02147 0.02157 0.02158 0.02160 0.02172 0.02174 0.02182 0.02183 0.02219 0.02249 0.02252 0.02287 0.02382 0.02487 0.02857 0.09748 0.10603 0.10843 0.15527 0.15716 0.15955 0.16000 0.16001 0.16008 0.16048 0.21045 0.22078 0.22711 0.23016 0.23414 0.23493 0.23966 0.24380 0.24685 0.24932 0.24992 0.25075 0.25120 0.25433 0.25698 0.26712 0.29024 0.32140 0.34666 0.35105 0.35178 0.35206 0.35274 0.35306 0.35320 0.35437 0.39782 0.42399 0.42486 0.42648 0.43106 0.45108 0.46222 0.46429 0.46508 0.46590 0.47042 0.47692 0.49058 0.49249 0.50271 0.51043 0.52390 0.54042 0.80721 0.81578 RFO step: Lambda=-3.70347568D-08. 1 2 0.00125573 0.00000100 0.00000075 0.00000003 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 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 3.41258 2.67635 2.69278 2.67250 2.65207 2.67407 2.43671 2.43876 2.81446 2.67099 2.67227 2.83632 2.67810 2.67538 2.65295 2.06593 2.65770 2.06651 2.66366 2.67131 2.06645 2.66514 2.06561 2.66611 2.66654 2.06654 2.66721 2.06431 2.06756 2.12824 2.16920 2.05657 2.05741 2.10248 2.08824 2.09198 2.04182 2.15328 2.08459 2.08281 2.10783 2.09253 2.09220 2.09781 2.09300 2.14355 2.01741 2.11871 2.09065 2.08485 2.10769 2.09650 2.09079 2.09580 2.04892 2.14533 2.08877 1.84316 1.86682 1.96243 1.84654 1.96786 1.96764 2.05995 2.07662 2.14660 2.08524 2.07496 2.12296 2.05963 2.08943 2.13412 2.10717 2.08606 2.08995 2.65147 -0.58058 -0.64548 2.58510 -3.12715 0.00783 0.01697 -3.13124 -0.00389 3.13062 3.10428 -0.04440 0.00025 -3.12126 -3.10784 0.05383 2.58698 -1.61473 0.47486 -0.58784 1.49364 -2.69995 -0.07341 3.06783 -3.12827 0.01297 -3.06559 0.06113 -0.01656 3.11015 3.13846 -0.00278 0.00389 -3.13735 0.01005 -3.11662 3.13162 0.00494 -3.06278 0.05906 -0.01522 3.10662 3.06365 -0.07037 0.00966 -3.12436 -3.13958 0.00891 0.02110 -3.11360 -3.13165 0.00617 0.00299 3.14081 0.00288 3.14148 3.13668 -0.00791 -0.00897 3.13562 3.13650 -0.00210 0.00000 -0.00010 0.00008 0.00000 0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00006 -0.00007 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00006 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00074 -0.00086 0.00043 0.00042 0.00053 0.00052 0.00052 0.00052 -0.00004 -0.00019 -0.00047 -0.00062 0.00010 0.00019 0.00053 0.00062 -0.00118 -0.00122 -0.00127 -0.00161 -0.00164 -0.00170 0.00002 0.00011 0.00013 0.00023 -0.00005 0.00004 -0.00016 -0.00007 -0.00004 -0.00013 0.00012 0.00002 0.00000 -0.00009 -0.00008 -0.00018 0.00007 0.00009 0.00008 0.00010 -0.00002 -0.00003 -0.00003 -0.00004 -0.00008 -0.00007 -0.00009 -0.00009 0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00008 0.00008 0.00001 -0.00015 0.00010 0.00003 0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00007 0.00000 0.00001 -0.00001 0.00006 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00070 -0.00062 0.00072 0.00055 0.00083 0.00087 0.00080 0.00084 0.00011 0.00012 0.00014 0.00014 -0.00013 -0.00011 -0.00015 -0.00013 0.00020 0.00019 0.00021 0.00023 0.00022 0.00023 -0.00004 -0.00008 -0.00010 -0.00014 0.00005 -0.00004 0.00012 0.00004 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00010 -0.00001 0.00007 -0.00011 -0.00007 0.00006 0.00010 0.00014 0.00012 -0.00003 -0.00004 0.00005 0.00001 0.00001 -0.00003 -0.00015 -0.00007 -0.00011 -0.00003 -0.00008 -0.00002 -0.00007 0.00000 0.00015 0.00008 0.00006 0.00000 0.00003 -0.00017 0.00015 0.00002 0.00007 0.00006 0.00000 -0.00001 0.00001 0.00006 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00007 -0.00009 0.00002 -0.00002 -0.00008 0.00010 0.00000 -0.00002 0.00002 0.00007 -0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00005 0.00005 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00144 -0.00148 0.00114 0.00097 0.00136 0.00139 0.00133 0.00136 0.00007 -0.00007 -0.00033 -0.00048 -0.00003 0.00008 0.00038 0.00048 -0.00098 -0.00102 -0.00106 -0.00138 -0.00142 -0.00146 -0.00001 0.00004 0.00003 0.00008 0.00000 0.00001 -0.00004 -0.00003 -0.00005 -0.00010 0.00010 0.00005 0.00001 0.00001 -0.00010 -0.00010 -0.00003 0.00002 0.00014 0.00020 0.00011 0.00009 -0.00006 -0.00008 -0.00003 -0.00006 -0.00008 -0.00011 -0.00013 -0.00009 -0.00010 -0.00006 -0.00011 -0.00004 -0.00008 -0.00002 0.00018 0.00011 0.00015 0.00008 3.41261 2.67619 2.69293 2.67252 2.65214 2.67413 2.43670 2.43875 2.81447 2.67105 2.67224 2.83633 2.67810 2.67535 2.65293 2.06591 2.65772 2.06652 2.66367 2.67130 2.06645 2.66514 2.06561 2.66612 2.66655 2.06654 2.66720 2.06431 2.06756 2.12816 2.16921 2.05659 2.05738 2.10249 2.08822 2.09198 2.04189 2.15319 2.08461 2.08278 2.10775 2.09263 2.09220 2.09779 2.09302 2.14363 2.01734 2.11871 2.09062 2.08487 2.10769 2.09650 2.09078 2.09582 2.04891 2.14535 2.08876 1.84312 1.86686 1.96245 1.84650 1.96786 1.96765 2.05992 2.07662 2.14662 2.08524 2.07497 2.12295 2.05962 2.08941 2.13415 2.10716 2.08605 2.08997 2.65003 -0.58206 -0.64433 2.58607 -3.12579 0.00922 0.01830 -3.12988 -0.00381 3.13054 3.10395 -0.04488 0.00022 -3.12118 -3.10747 0.05432 2.58600 -1.61576 0.47380 -0.58922 1.49221 -2.70142 -0.07342 3.06787 -3.12824 0.01305 -3.06559 0.06113 -0.01660 3.11012 3.13840 -0.00288 0.00398 -3.13730 0.01006 -3.11662 3.13152 0.00484 -3.06281 0.05908 -0.01507 3.10681 3.06376 -0.07028 0.00960 -3.12444 -3.13961 0.00884 0.02102 -3.11371 -3.13178 0.00608 0.00289 3.14075 0.00277 3.14144 3.13659 -0.00792 -0.00879 3.13573 3.13665 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000013 0.005609 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.201187e-08 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 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 15 16 16 18 19 19 20 20 21 14 17 17 17 10 13 8 8 18 11 12 17 14 15 14 22 15 23 16 19 24 18 25 20 21 26 21 27 28 1.8059 1.4163 1.425 1.4142 1.4034 1.4151 1.2894 1.2905 1.4893 1.4134 1.4141 1.5009 1.4172 1.4157 1.4039 1.0932 1.4064 1.0936 1.4096 1.4136 1.0935 1.4103 1.0931 1.4108 1.4111 1.0936 1.4114 1.0924 1.0941 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 7 11 11 12 5 5 14 9 9 14 9 9 15 5 5 16 1 1 10 10 10 12 13 13 18 2 2 2 3 3 4 8 8 16 13 13 21 18 18 21 19 19 20 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 7 18 18 12 17 17 14 15 15 14 22 22 15 23 23 16 19 19 10 11 11 12 24 24 18 25 25 3 4 9 4 9 9 16 20 20 21 26 26 21 27 27 20 28 28 121.9393 124.2861 117.8327 117.8811 120.463 119.6474 119.8619 116.9877 123.3739 119.438 119.336 120.7695 119.8933 119.8744 120.1957 119.9199 122.8166 115.5888 121.3931 119.7852 119.453 120.7618 120.1208 119.7934 120.0803 117.3946 122.9183 119.6775 105.6054 106.9607 112.4387 105.7988 112.7499 112.7375 118.0262 118.9815 122.9911 119.4753 118.8865 121.6368 118.0081 119.7154 122.2761 120.7317 119.5226 119.7454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 6 6 7 7 12 12 17 17 11 11 17 17 11 11 11 12 12 12 5 5 15 15 5 5 14 14 9 9 22 22 9 9 23 23 5 5 19 19 5 5 16 16 13 13 25 25 8 8 16 16 13 13 26 26 18 18 27 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 10 10 13 13 18 18 18 18 11 11 11 11 12 12 12 12 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 14 15 16 19 16 20 16 20 14 22 14 22 15 23 15 23 2 3 4 2 3 4 1 11 1 11 12 24 12 24 1 10 1 10 10 24 10 24 18 25 18 25 21 26 21 26 8 20 8 20 21 27 21 27 20 28 20 28 19 28 19 151.9182 -33.2647 -36.9831 148.1152 -179.1724 0.4488 0.9722 -179.4066 -0.2228 179.3712 177.862 -2.5441 0.0144 -178.8349 -178.0663 3.0844 148.223 -92.5174 27.2076 -33.6806 85.579 -154.696 -4.2059 175.7737 -179.2366 0.743 -175.6454 3.5023 -0.949 178.1987 179.8203 -0.1594 0.2228 -179.7569 0.5759 -178.5694 179.4283 0.2831 -175.4843 3.3837 -0.8719 177.9962 175.5341 -4.0317 0.5533 -179.0125 -179.8848 0.5103 1.2089 -178.3961 -179.4302 0.3538 0.1712 179.9551 0.1648 179.9935 179.7183 -0.453 -0.5139 179.6578 179.7081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.5922095999998 AuxInfo=1/0/N:21,20,19,12,15,11,16,9,18,13,14,10,17,1,2,3,4,8,6,7,5/E:(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s5;s9;s9;s5;s1s10s11;s10s12;s13;s2s3s4s9;s8s16;s13;s18;s19s20;s11;s12;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.358609 0.000000 5.497646 2.168835 0.000000 5.478703 2.174603 2.174518 0.000000 3.006222 6.310447 6.319387 6.299519 0.000000 7.344593 9.161983 8.758448 10.059733 5.932546 0.000000 5.673857 7.596407 6.854162 8.260617 4.972033 2.195277 0.000000 6.118287 8.134710 7.670089 8.900575 4.825401 1.254696 1.254749 0.000000 3.995251 2.392267 2.391802 2.377665 4.152746 7.789961 6.108613 6.623089 0.000000 2.720073 4.987701 4.987574 4.968692 1.363290 6.309153 5.004560 5.124665 2.789673 0.000000 2.694141 3.679334 2.999191 2.982246 3.670335 7.664723 5.850754 6.430952 1.394911 2.416066 0.000000 4.514800 2.736170 3.467681 3.454062 3.650431 7.223651 5.853646 6.129668 1.394938 2.415792 2.416081 0.000000 3.991424 6.927298 6.939394 7.245464 1.383851 4.702008 4.110193 3.697332 4.941394 2.350063 4.613036 4.255279 0.000000 1.725135 4.807889 4.309706 4.290923 2.403636 6.950405 5.300559 5.705688 2.416071 1.395005 1.394959 2.789814 3.439796 0.000000 4.012774 4.130859 4.647859 4.631224 2.373365 6.460822 5.303823 5.363904 2.416065 1.394786 2.789924 1.394812 2.942895 2.416170 0.000000 4.154099 6.855246 6.589164 7.306172 2.387424 3.569895 2.727866 2.437983 4.956325 2.846425 4.628415 4.413267 1.383707 3.631817 3.353477 0.000000 5.189100 1.366060 1.365927 1.364982 5.643909 8.844456 7.089178 7.723767 1.491195 4.280869 2.500164 2.499668 6.395296 3.781898 3.781498 6.304598 0.000000 5.473844 7.810912 7.581937 8.489700 3.658994 2.305950 2.306002 1.420103 6.129349 4.190353 5.921361 5.483705 2.396360 5.005683 4.479554 1.394861 7.392334 0.000000 5.198672 7.916177 8.162713 8.356193 2.386400 4.941013 4.941356 4.209848 6.080803 3.495551 5.870325 5.207013 1.383748 4.699079 3.838610 2.416085 7.522722 2.789747 0.000000 6.418754 8.709223 8.724905 9.467948 4.150783 2.727577 3.569910 2.437877 7.090409 4.934006 6.957017 6.259676 2.766934 5.952691 5.120468 2.415978 8.397303 1.394944 2.415771 0.000000 6.303407 8.756709 8.983152 9.408472 3.658352 4.121514 4.721571 3.714261 7.069576 4.655705 6.935445 6.140524 2.396429 5.826484 4.853339 2.789837 8.455088 2.416023 1.394849 1.394687 0.000000 2.839539 4.041540 2.874595 2.860571 4.558087 8.344421 6.391602 7.107206 2.151949 3.404174 1.087773 3.399596 5.518326 2.159189 3.877683 5.444106 2.701546 6.720175 6.812442 7.829802 7.869639 0.000000 5.601192 2.389060 3.718185 3.707517 4.514161 7.600503 6.389398 6.605533 2.165803 3.392989 3.407755 1.086462 4.963255 3.876136 2.142802 5.102419 2.724866 6.008584 5.753208 6.683310 6.570117 4.305883 0.000000 4.885203 4.744404 5.535974 5.515609 2.624086 6.290089 5.491590 5.318385 3.393918 2.165607 3.876628 2.143648 2.843475 3.407938 1.086877 3.412091 4.642157 4.315089 3.377076 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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 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97471 1.00934 1.09412 0.91852 1.80248 1.80044 1.78551 0.22686 0.22733 0.22817 0.92535 0.89601 0.71057 0.91679 0.89427 0.57061 1.13097 0.86127 1.02884 0.90021 1.40532 1.38257 1.14855 0.48798 0.47810 0.32569 1.13098 0.86127 1.02902 0.90448 1.41842 1.19407 1.32085 0.49051 0.35553 0.43865 1.13098 0.86127 1.02887 0.90412 1.21219 1.33393 1.38799 0.35958 0.44039 0.48505 1.13213 0.85955 0.93209 0.88923 0.97537 1.19676 1.32953 0.13211 0.38041 0.44654 1.13268 0.85888 0.98644 0.92145 0.96743 1.23590 1.11491 0.23142 0.37583 0.36773 1.13268 0.85888 0.98626 0.92157 1.07722 1.24565 0.99600 0.29165 0.38237 0.30173 1.15952 0.83050 0.89811 0.58315 0.96764 1.02299 0.98262 0.10236 0.18861 0.23809 1.17423 0.81404 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0.81729 0.07213 -0.01166 0.19806 0.51066 0.20328 0.51379 0.21075 0.51379 0.21608 0.50669 0.17609 0.51336 0.20899 0.50975 0.19595 0.51677 0.23191 1.9760 4.6308 -2.9638 5.8424 -136.4255 -138.3346 -119.8094 12.4491 -10.4287 -1.7288 -4.9023 -6.8114 11.7138 12.4491 -10.4287 -1.7288 96.3704 0.6107 -57.2936 -19.0134 73.4263 -36.4233 1.4779 -5.9300 -39.6802 -2.6686 -7293.1821 -1710.6588 -1138.9958 245.4017 -144.3934 178.5180 -79.0304 68.8412 -83.6131 -1596.5337 -1290.2092 -466.9636 -60.5485 -30.2827 25.6430 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 0 310.5922095999998 AuxInfo=1/0/N:21,20,19,12,15,11,16,9,18,13,14,10,17,1,2,3,4,8,6,7,5/E:(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s5;s9;s9;s5;s1s10s11;s10s12;s13;s2s3s4s9;s8s16;s13;s18;s19s20;s11;s12;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415687 0.000000 5.935618 2.263205 0.000000 5.340928 2.274733 2.264479 0.000000 2.969844 6.416543 6.399933 6.391908 0.000000 8.503575 10.001948 9.573191 10.818011 6.084599 0.000000 7.123221 8.140652 7.447767 8.858302 5.105688 2.281007 0.000000 7.311602 8.820910 8.349664 9.552665 4.964667 1.289449 1.290535 0.000000 4.095382 2.425135 2.436677 2.427677 4.220900 8.460462 6.610543 7.201222 0.000000 2.795025 5.048171 5.021887 5.051034 1.403417 6.601833 5.207949 5.377984 2.821248 0.000000 2.779422 3.669836 3.308519 2.811520 3.703097 8.626475 6.840821 7.346065 1.413427 2.452450 0.000000 4.624014 2.843249 3.252416 3.697135 3.750885 7.410949 5.697252 6.199795 1.414107 2.445540 2.454409 0.000000 4.260669 7.216964 7.180571 7.491285 1.415056 4.790631 4.165975 3.767715 5.167463 2.464374 4.883408 4.397775 0.000000 1.805860 4.812351 4.527591 4.199628 2.404815 7.771523 6.202796 6.517149 2.431661 1.417190 1.403881 2.818165 3.677700 0.000000 4.111152 4.223910 4.494296 4.840683 2.481914 6.404121 4.923537 5.200352 2.441082 1.415749 2.831216 1.406396 3.009197 2.446421 0.000000 4.994599 7.245916 6.958540 7.692442 2.480153 3.643331 2.757575 2.486186 5.306024 3.016999 5.224618 4.427013 1.409550 4.213595 3.180554 0.000000 5.294072 1.416264 1.424958 1.414227 5.721542 9.620154 7.654091 8.377498 1.500915 4.321609 2.519782 2.523099 6.641411 3.804790 3.813813 6.678058 0.000000 6.313975 8.419879 8.156881 9.028264 3.732809 2.382038 2.383545 1.489347 6.624422 4.399517 6.623731 5.636153 2.409406 5.621006 4.422862 1.410334 7.948926 0.000000 5.113363 8.353365 8.506364 8.660472 2.393440 5.021202 5.016095 4.284574 6.384311 3.644787 6.061923 5.580394 1.413596 4.797181 4.175538 2.461897 7.866015 2.795252 0.000000 6.953736 9.429926 9.360459 10.043581 4.238264 2.776576 3.653581 2.498971 7.634480 5.184276 7.562551 6.619765 2.827951 6.440810 5.308366 2.479197 9.017371 1.410846 2.453317 0.000000 6.416413 9.384901 9.499280 9.861552 3.695596 4.186727 4.802436 3.782941 7.512909 4.859613 7.301882 6.579310 2.439742 6.075256 5.188565 2.842292 8.963790 2.419262 1.411072 1.411426 0.000000 2.904666 4.012604 3.424912 2.493914 4.570174 9.573652 7.737255 8.288296 2.184943 3.440610 1.093241 3.448486 5.815909 2.166999 3.924409 6.182878 2.740033 7.587088 6.960107 8.524806 8.231361 0.000000 5.717425 2.544588 3.322031 4.045532 4.644708 7.566445 5.879407 6.426605 2.179699 3.436133 3.444752 1.093551 5.090462 3.911614 2.169802 4.967191 2.735419 6.018035 6.212399 7.006923 7.077302 4.352869 0.000000 4.971511 4.880191 5.305591 5.806211 2.740958 5.707527 4.472971 4.592454 3.433406 2.176832 3.924544 2.171493 2.763607 3.437653 1.093519 2.799623 4.692683 3.814552 3.772645 4.616766 4.583241 5.017665 2.499937 0.000000 4.823800 6.606387 6.082844 7.025687 2.784434 3.957173 2.403144 2.676452 4.685564 2.840277 4.684794 3.889100 2.203691 3.870300 2.867692 1.093075 5.966060 2.170346 3.466734 3.456307 3.934612 5.618215 4.422105 2.704180 0.000000 4.971848 8.556704 8.856936 8.731514 2.574047 6.096904 6.079576 5.377726 6.591927 3.867116 6.152797 5.907144 2.165106 4.859837 4.545972 3.439470 8.075142 3.888498 1.093568 3.452541 2.192221 6.979238 6.598175 4.270255 4.358491 0.000000 8.018244 10.351315 10.269272 11.053985 5.330446 2.434801 3.977871 2.697317 8.635091 6.255064 8.614364 7.574251 3.919903 7.515646 6.302704 3.455990 9.984520 2.170647 3.455498 1.092388 2.198204 9.581485 7.880505 5.546756 4.336522 4.375999 0.000000 7.185299 10.297606 10.516732 10.776764 4.561685 4.851418 5.776131 4.668025 8.461245 5.784914 8.220205 7.529133 3.429895 6.965756 6.137891 3.936365 9.918154 3.415847 2.170189 2.172910 1.094105 9.129163 8.010580 5.511438 5.028663 2.523921 2.537736 0.000000 0.4359718 0.1310095 0.1112695 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= 221 221 221 221 221 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54417 LenC2= 8516 LenP2D= 27449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1537.72570308990 -1537.71867646337 0.007026626537 -1538.12501958208 -0.406343118714 -1538.11241759209 0.012601989996 -1538.08793952087 0.024478071216 -1538.16243951435 -0.074499993482 -1538.16458464993 -0.002145135581 -1538.16467734809 -0.000092698162 -1538.16469274640 -0.000015398304 -1538.16472768705 -0.000034940659 -1538.16472692075 0.000000766308 -1538.16472758349 -0.000000662744 -1538.16472776888 -0.000000185392 -1538.16472820281 -0.000000433928 -1538.16472822523 -0.000000022417 -1538.16472822561 -0.000000000382 -1538.16472822572 -0.000000000113 -1538.16472822572 0.000000000005 -1538.16472823 18 1.533769038566e+03 -7.140491875561e+03 2.310324932987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778712. IVT= 184254 IEndB= 184254 NGot= 2818572288 MDV= 2453118129 LenX= 2453118129 LenY= 2453063864 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77418675e-01 1.82191020e+00 -1.16606016e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.011863700 0.013560959 0.034381550 -0.000567826 -0.008559707 -0.041021658 0.003288369 -0.035145410 0.029093617 -0.033839111 0.029160692 0.014527059 0.010330040 0.032822274 0.012232458 0.044705592 -0.017253022 -0.016449067 -0.040214997 -0.016076831 0.027769610 0.000942208 -0.005368242 0.002392896 -0.000721357 -0.003236984 -0.004998652 -0.009648124 -0.010222334 -0.008509257 -0.008903909 -0.001658565 0.006746134 0.002811294 -0.000917209 -0.012743024 -0.001725369 -0.002330207 -0.001099214 -0.013108416 -0.007066825 -0.013064138 -0.006398860 -0.004517916 -0.010281437 -0.006186733 -0.015718825 0.011496661 0.019366228 0.009741836 -0.000852189 -0.003808617 0.028970115 -0.010060990 0.007798037 0.018756519 -0.009906619 0.020452763 -0.002680775 -0.010110782 0.003195757 0.002066204 -0.000660625 -0.001206572 0.000235039 0.005004013 -0.003014543 -0.002236713 -0.003454833 0.005367545 0.002039425 -0.001505637 -0.002196975 -0.004652407 0.002316403 -0.003687848 0.005237790 -0.000288705 0.001429761 -0.007045224 0.001925986 0.003677966 0.002096343 -0.002879563 0.044705592 0.014823382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1538.19294296075 -1538.19299377748 -0.000050816732 -1538.19299383661 -0.000000059131 -1538.19299353595 0.000000300668 -1538.19299401570 -0.000000479753 -1538.19299420547 -0.000000189768 -1538.19299420602 -0.000000000554 -1538.19299420616 -0.000000000141 -1538.19299420621 -0.000000000043 -1538.19299421 9 1.532165037729e+03 -7.026601575962e+03 2.254513686618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778712. IVT= 184254 IEndB= 184254 NGot= 2818572288 MDV= 2453118129 LenX= 2453118129 LenY= 2453063864 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.730773 -24.316600 -24.315399 -24.308442 -18.850540 -18.816905 -18.816743 -14.227508 -10.165318 -10.023242 -10.019170 -10.003405 -9.999163 -9.970178 -9.961970 -9.960884 -9.958706 -9.957135 -9.957087 -9.956607 -9.955716 -9.209564 -7.035848 -7.021531 -7.020735 -1.198463 -1.126497 -1.125255 -1.116796 -1.035645 -0.971490 -0.852626 -0.837522 -0.803338 -0.768487 -0.749223 -0.728839 -0.711790 -0.674720 -0.658845 -0.619150 -0.601607 -0.581001 -0.564257 -0.535010 -0.531073 -0.525571 -0.524016 -0.503032 -0.485104 -0.480503 -0.476917 -0.472365 -0.447709 -0.444272 -0.434874 -0.426045 -0.423979 -0.409256 -0.400044 -0.397944 -0.395066 -0.381915 -0.373815 -0.369822 -0.369315 -0.365575 -0.354974 -0.352828 -0.345656 -0.339105 -0.322110 -0.292537 -0.286178 -0.280029 -0.277738 -0.272318 -0.259654 -0.254533 -0.238972 -0.154945 -0.099693 -0.086380 -0.078434 -0.065833 -0.045934 0.019994 0.021906 0.025865 0.033881 0.053307 0.057600 0.081360 0.092132 0.094495 0.102658 0.112923 0.116070 0.123441 0.133649 0.140442 0.142076 0.157933 0.173831 0.177604 0.186493 0.200488 0.202905 0.223395 0.232703 0.237536 0.243989 0.251285 0.264760 0.275328 0.282838 0.286522 0.290418 0.295717 0.297308 0.303778 0.306432 0.316707 0.325736 0.327615 0.339569 0.340674 0.347489 0.350520 0.358038 0.362159 0.368909 0.376159 0.383260 0.388915 0.395132 0.403581 0.410263 0.416128 0.434869 0.442371 0.468809 0.475652 0.486545 0.499667 0.505758 0.519923 0.525317 0.545050 0.564974 0.572073 0.575360 0.579342 0.585656 0.607474 0.623395 0.635169 0.651828 0.657713 0.668855 0.674046 0.682934 0.717173 0.719773 0.737370 0.749798 0.768113 0.772687 0.783929 0.791079 0.806717 0.837367 0.851070 0.879553 0.885857 0.901974 0.912496 0.926679 0.931542 0.937460 0.948897 0.960474 0.975596 1.003565 1.019930 1.025294 1.034044 1.061512 1.075044 1.090171 1.117726 1.133152 1.167299 1.191581 1.212654 1.238428 1.276762 1.320030 1.352674 1.412797 1.426035 1.533123 1.721231 1.771593 1.791874 1.834251 2.163910 5.853790 5.885198 5.887866 8.823205 22.182766 22.240460 22.372936 22.488598 22.493476 22.514472 22.539466 22.592443 22.600950 22.632611 22.670864 22.722819 22.735809 31.326124 41.432672 41.524986 41.543761 52.899031 52.918731 53.048124 217.729480 137.016867 37.166680 37.166752 37.167112 29.114970 29.116691 29.116800 22.046800 15.965060 15.956240 15.956717 15.954914 15.954614 15.953428 15.953685 15.952963 15.954566 15.954111 15.955347 15.954608 15.954452 21.398450 20.478729 20.497938 20.498571 3.296430 2.500068 3.868659 3.880897 2.552116 2.819626 1.758492 1.662652 2.314920 1.890129 1.842208 1.770600 2.073047 2.047751 2.106266 2.038107 1.659996 1.899691 1.921439 1.869654 2.278062 2.402877 2.410040 1.754629 1.703671 1.635496 1.747544 1.740410 2.267483 1.471737 1.221201 1.561494 2.021795 1.523493 2.646489 3.015953 1.968588 1.496789 2.051689 2.323489 3.307076 1.649139 2.764194 3.457609 2.071005 1.685590 1.781152 2.369242 2.129860 1.518780 1.625887 2.353312 1.676318 2.583388 1.887228 2.433605 1.712300 1.590863 1.618677 1.903277 2.733832 2.784704 2.860964 2.566304 4.096242 2.825791 1.975981 1.666943 2.460271 1.807638 1.402610 1.496474 1.474486 1.525751 2.269355 1.902095 1.828018 1.835870 1.699929 1.697042 1.853007 1.888058 2.084206 1.694874 1.929809 1.444310 1.319886 1.322247 1.488453 1.699591 1.643616 1.701505 1.867466 1.460940 1.515516 2.012533 1.680089 1.703973 1.894033 1.590339 1.680676 1.824387 1.792056 1.801593 1.957632 2.179933 2.152603 2.189259 2.004536 1.866792 1.716950 2.092417 1.703952 1.709804 1.979809 2.033285 2.345339 2.008034 2.134358 1.952358 2.162826 2.731917 2.515597 2.286465 2.405301 3.015449 2.382004 3.040466 2.661822 2.216294 2.113457 2.441180 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22400 0.97495 1.00964 1.09511 0.92301 1.80324 1.79362 1.79032 0.22697 0.22818 0.22835 0.93305 0.80548 0.76465 0.94101 0.78896 0.71946 1.13103 0.86124 1.03068 0.91322 1.39232 1.39829 1.11843 0.48840 0.49085 0.33962 1.13105 0.86123 1.03191 0.91303 1.41615 1.15262 1.33493 0.50111 0.35579 0.46334 1.13103 0.86124 1.03077 0.91238 1.24058 1.31261 1.35677 0.39830 0.44468 0.47456 1.13226 0.85940 0.94054 0.90434 0.96304 1.20163 1.28937 0.16106 0.38444 0.44295 1.13277 0.85881 0.99259 0.93104 0.91679 1.32085 1.04595 0.21231 0.42266 0.36227 1.13277 0.85881 0.99228 0.93101 1.06956 1.19480 1.01995 0.29510 0.35646 0.34827 1.15967 0.83046 0.89549 0.64696 0.94592 1.00209 0.95903 0.07242 0.17988 0.28477 1.17427 0.81409 0.75434 0.40262 0.87096 0.86546 0.90078 -0.08903 0.05450 -0.05246 1.17442 0.81397 0.77442 0.27845 0.78343 0.84793 0.90716 -0.07081 0.09184 -0.08811 1.17436 0.81399 0.75250 0.55687 0.91944 0.82258 0.87824 0.11304 0.14056 0.15960 1.17438 0.81403 0.75340 0.56665 0.89542 0.83444 0.88285 0.04235 0.20835 0.16040 1.17445 0.81401 0.77521 0.31410 0.78155 0.92721 0.82586 -0.05339 -0.08970 0.13864 1.17441 0.81390 0.73464 0.75501 0.93683 0.81858 0.80479 0.08950 0.13744 0.05889 1.17432 0.81409 0.75115 0.52035 0.93131 0.83820 0.86578 0.11576 0.16017 0.14605 1.17430 0.81404 0.74961 0.56430 0.91983 0.92536 0.79737 0.14768 0.16292 0.22442 1.17488 0.81372 0.81515 0.35322 0.86718 0.72934 0.68776 0.10635 0.08978 0.09619 1.17442 0.81394 0.76930 0.37036 0.93680 0.77859 0.85122 -0.19355 -0.07648 0.17438 1.17438 0.81406 0.75529 0.57150 0.89942 0.94747 0.76901 0.05866 0.18550 0.20657 1.17437 0.81407 0.75475 0.57293 0.93578 0.91248 0.76919 0.15501 0.08781 0.20059 1.17441 0.81414 0.75806 0.52682 0.91445 0.92168 0.76999 0.04596 0.00487 0.22425 0.50603 0.20331 0.51004 0.21955 0.51058 0.21106 0.50193 0.17420 0.50894 0.21657 0.50551 0.20134 0.51280 0.23877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl F F F O O O N C C C C C C C C C C C C C H H H H H H H 0.006162 -0.164082 -0.161160 -0.162907 -0.279047 -0.196035 -0.199012 0.023317 0.304479 0.487312 -0.331180 -0.332268 0.392059 -0.323979 -0.317188 -0.479816 0.266423 0.401025 -0.381862 -0.376967 -0.154638 0.290657 0.270403 0.278359 0.323873 0.274495 0.293150 0.248428 0.00000 9.93801468e-01 1.71669531e+00 -7.76103943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5260 4.3634 -1.9727 5.4140 -139.6220 -137.3021 -123.5734 14.5783 -6.3843 -1.2887 -6.1228 -3.8030 9.9258 14.5783 -6.3843 -1.2887 126.0254 -14.9692 -24.3155 -14.6013 89.8225 -11.4769 6.8512 -27.3865 -20.6350 -14.9038 -8585.0949 -2070.7279 -860.8123 476.2579 58.1206 382.1001 -267.2371 225.9502 -241.6247 -1842.4777 -1476.6390 -462.0255 -131.0753 58.8253 52.8457 0 -1538.1929942 7.369E-9 2.398E-5 -4.5521553,-2.827401,7.3795563,10.8386114,-4.7465695,-0.9580967 C01 [X(C13H7Cl1F3N1O3)] 0.9938015 1.7166953 -0.7761039 @ -0.000002509 -0.000001018 0.000001269 0.000024791 0.000010379 0.000089439 -0.000010697 -0.000073813 0.000032208 -0.000002581 -0.000009153 0.000003290 -0.000011236 0.000044939 0.000005392 -0.000006527 0.000013340 0.000016021 0.000014209 0.000018877 -0.000013465 0.000007180 -0.000029533 0.000002553 0.000002544 -0.000005735 -0.000046577 -0.000021356 -0.000024900 -0.000017524 0.000018604 0.000015786 0.000032012 -0.000010693 -0.000007748 0.000017334 0.000038523 -0.000026905 -0.000001876 -0.000018339 -0.000011058 -0.000001873 0.000017806 0.000008015 0.000009148 0.000002024 0.000001444 0.000009211 -0.000009188 0.000031178 -0.000130117 -0.000005170 0.000019646 0.000002242 -0.000019554 0.000005719 0.000009095 -0.000001802 0.000009375 -0.000002607 0.000006955 -0.000000043 -0.000005845 -0.000008315 -0.000008208 -0.000013119 0.000001099 -0.000000317 -0.000005014 -0.000003133 -0.000000025 -0.000000612 0.000001951 0.000001728 -0.000000525 -0.000001231 0.000003003 0.000001955 0.000000800 0.000007392 0.000005521 -0.000004158 0.000007635 0.000002465 310.5922095999998 AuxInfo=1/0/N:21,20,19,12,15,11,16,9,18,13,14,10,17,1,2,3,4,8,6,7,5/E:(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s5;s9;s9;s5;s1s10s11;s10s12;s13;s2s3s4s9;s8s16;s13;s18;s19s20;s11;s12;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000112847 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H7ClF3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.5922095999998 0 1 AuxInfo=1/0/N:21,20,19,12,15,11,16,9,18,13,14,10,17,1,2,3,4,8,6,7,5/E:(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s5;s9;s9;s5;s1s10s11;s10s12;s13;s2s3s4s9;s8s16;s13;s18;s19s20;s11;s12;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24928.inp" -scrdir="/scratch/" chk=000112847-Freq.chk nprocshared=12 mem=21GB #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 000112847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000044 0.142924 0.032795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.7298008900 232 544 232 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.5922095999998 AuxInfo=1/0/N:21,20,19,12,15,11,16,9,18,13,14,10,17,1,2,3,4,8,6,7,5/E:(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s5;s9;s9;s5;s1s10s11;s10s12;s13;s2s3s4s9;s8s16;s13;s18;s19s20;s11;s12;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415688 0.000000 5.935619 2.263206 0.000000 5.340928 2.274733 2.264479 0.000000 2.969844 6.416543 6.399933 6.391908 0.000000 8.503575 10.001947 9.573191 10.818011 6.084598 0.000000 7.123221 8.140651 7.447767 8.858302 5.105688 2.281007 0.000000 7.311602 8.820910 8.349665 9.552665 4.964667 1.289448 1.290535 0.000000 4.095382 2.425135 2.436677 2.427677 4.220900 8.460462 6.610543 7.201222 0.000000 2.795026 5.048171 5.021888 5.051035 1.403417 6.601832 5.207948 5.377984 2.821248 0.000000 2.779422 3.669837 3.308520 2.811520 3.703097 8.626475 6.840821 7.346066 1.413428 2.452450 0.000000 4.624014 2.843249 3.252416 3.697135 3.750885 7.410949 5.697251 6.199795 1.414107 2.445539 2.454409 0.000000 4.260668 7.216964 7.180571 7.491285 1.415055 4.790631 4.165974 3.767715 5.167463 2.464373 4.883408 4.397775 0.000000 1.805860 4.812351 4.527591 4.199628 2.404815 7.771523 6.202796 6.517149 2.431661 1.417190 1.403880 2.818165 3.677700 0.000000 4.111153 4.223910 4.494297 4.840684 2.481914 6.404121 4.923537 5.200352 2.441083 1.415749 2.831217 1.406396 3.009197 2.446422 0.000000 4.994598 7.245915 6.958540 7.692442 2.480152 3.643331 2.757575 2.486187 5.306024 3.016999 5.224618 4.427013 1.409550 4.213594 3.180554 0.000000 5.294072 1.416264 1.424959 1.414227 5.721542 9.620153 7.654091 8.377498 1.500914 4.321609 2.519783 2.523099 6.641411 3.804790 3.813813 6.678057 0.000000 6.313975 8.419879 8.156881 9.028265 3.732809 2.382037 2.383545 1.489348 6.624422 4.399517 6.623731 5.636153 2.409406 5.621006 4.422862 1.410334 7.948926 0.000000 5.113363 8.353365 8.506365 8.660472 2.393440 5.021202 5.016095 4.284575 6.384311 3.644787 6.061923 5.580395 1.413597 4.797182 4.175538 2.461897 7.866016 2.795252 0.000000 6.953736 9.429926 9.360460 10.043582 4.238264 2.776576 3.653581 2.498972 7.634480 5.184277 7.562552 6.619765 2.827952 6.440811 5.308366 2.479197 9.017371 1.410846 2.453317 0.000000 6.416414 9.384902 9.499281 9.861552 3.695596 4.186726 4.802435 3.782940 7.512910 4.859613 7.301882 6.579309 2.439743 6.075257 5.188565 2.842292 8.963790 2.419262 1.411072 1.411425 0.000000 2.904667 4.012604 3.424912 2.493913 4.570174 9.573652 7.737255 8.288297 2.184943 3.440610 1.093241 3.448486 5.815909 2.166999 3.924410 6.182878 2.740032 7.587088 6.960108 8.524806 8.231361 0.000000 5.717425 2.544588 3.322032 4.045533 4.644707 7.566445 5.879407 6.426605 2.179700 3.436133 3.444752 1.093551 5.090462 3.911614 2.169802 4.967190 2.735420 6.018035 6.212400 7.006923 7.077302 4.352869 0.000000 4.971511 4.880191 5.305592 5.806211 2.740957 5.707526 4.472970 4.592454 3.433406 2.176831 3.924544 2.171493 2.763606 3.437653 1.093518 2.799623 4.692683 3.814551 3.772645 4.616766 4.583241 5.017665 2.499937 0.000000 4.823800 6.606387 6.082844 7.025688 2.784434 3.957173 2.403143 2.676453 4.685565 2.840277 4.684794 3.889099 2.203691 3.870300 2.867692 1.093075 5.966061 2.170346 3.466734 3.456308 3.934612 5.618215 4.422105 2.704180 0.000000 4.971849 8.556705 8.856937 8.731514 2.574048 6.096904 6.079576 5.377727 6.591927 3.867116 6.152797 5.907145 2.165107 4.859838 4.545973 3.439470 8.075142 3.888497 1.093568 3.452541 2.192221 6.979239 6.598175 4.270256 4.358492 0.000000 8.018244 10.351315 10.269273 11.053985 5.330446 2.434800 3.977870 2.697317 8.635091 6.255064 8.614364 7.574251 3.919904 7.515646 6.302704 3.455991 9.984520 2.170647 3.455499 1.092388 2.198204 9.581485 7.880505 5.546756 4.336523 4.376000 0.000000 7.185299 10.297607 10.516733 10.776765 4.561686 4.851418 5.776131 4.668025 8.461245 5.784914 8.220205 7.529133 3.429896 6.965757 6.137891 3.936365 9.918154 3.415847 2.170189 2.172910 1.094106 9.129164 8.010581 5.511438 5.028664 2.523921 2.537736 0.000000 C13H7ClF3NO3 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 0 310.5922095999998 AuxInfo=1/0/N:21,20,19,12,15,11,16,9,18,13,14,10,17,1,2,3,4,8,6,7,5/E:(15,16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:28ClFFFOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s5;s9;s9;s5;s1s10s11;s10s12;s13;s2s3s4s9;s8s16;s13;s18;s19s20;s11;s12;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4359718 0.1310095 0.1112695 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= 10440 NPrTT= 54417 LenC2= 8516 LenP2D= 27449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1537.74032909609 -1537.66562664559 0.074702450500 -1538.14728257092 -0.481655925331 -1538.13894990279 0.008332668133 -1538.08473038400 0.054219518782 -1538.18874494571 -0.104014561708 -1538.19264855642 -0.003903610711 -1538.19285803457 -0.000209478152 -1538.19288129869 -0.000023264121 -1538.19288543552 -0.000004136824 -1538.19294327343 -0.000057837914 -1538.19294292365 0.000000349783 -1538.19294311022 -0.000000186571 -1538.19294284129 0.000000268933 -1538.19294374625 -0.000000904958 -1538.19294376235 -0.000000016102 -1538.19294376254 -0.000000000195 -1538.19294376263 -0.000000000083 -1538.19294376264 -0.000000000017 -1538.19294376 19 1.532165163679e+03 -7.026601713317e+03 2.254513804985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371779088. IVT= 184630 IEndB= 184630 NGot= 2818572288 MDV= 2453117753 LenX= 2453117753 LenY= 2453063488 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603128. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.40D-14 1.15D-09 XBig12= 5.90D+02 1.28D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 8.62D+02 1.06D+01. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 1.42D+00 1.32D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 1.80D-03 4.82D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 5.30D-07 7.43D-05. 24 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 4.31D-11 7.94D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 1.39D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 444 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.451 -1.954 176.537 -20.034 4.343 109.322 473.114 -11.368 373.272 -68.801 16.408 211.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1757.200S Wed Aug 9 00:13:48 2017 -100.73077 -24.31659 -24.31540 -24.30844 -18.85054 -18.81691 -18.81674 -14.22751 -10.16532 -10.02323 -10.01917 -10.00340 -9.99917 -9.97017 -9.96197 -9.96089 -9.95870 -9.95713 -9.95709 -9.95661 -9.95572 -9.20956 -7.03585 -7.02153 -7.02074 -1.19846 -1.12650 -1.12525 -1.11679 -1.03565 -0.97149 -0.85262 -0.83752 -0.80333 -0.76849 -0.74922 -0.72884 -0.71179 -0.67472 -0.65884 -0.61915 -0.60160 -0.58100 -0.56426 -0.53501 -0.53107 -0.52557 -0.52401 -0.50303 -0.48510 -0.48050 -0.47692 -0.47237 -0.44771 -0.44427 -0.43488 -0.42604 -0.42398 -0.40926 -0.40004 -0.39794 -0.39506 -0.38192 -0.37381 -0.36982 -0.36931 -0.36557 -0.35497 -0.35282 -0.34565 -0.33911 -0.32211 -0.29253 -0.28618 -0.28003 -0.27774 -0.27232 -0.25965 -0.25453 -0.23897 -0.15495 -0.09969 -0.08638 -0.07843 -0.06583 -0.04593 0.02000 0.02191 0.02587 0.03389 0.05331 0.05760 0.08137 0.09214 0.09450 0.10266 0.11292 0.11607 0.12344 0.13365 0.14045 0.14208 0.15794 0.17383 0.17760 0.18650 0.20050 0.20290 0.22339 0.23271 0.23754 0.24401 0.25128 0.26477 0.27536 0.28286 0.28656 0.29042 0.29573 0.29729 0.30377 0.30644 0.31670 0.32574 0.32763 0.33960 0.34066 0.34748 0.35051 0.35805 0.36216 0.36892 0.37619 0.38326 0.38892 0.39515 0.40356 0.41027 0.41618 0.43487 0.44238 0.46881 0.47566 0.48654 0.49969 0.50577 0.51992 0.52532 0.54507 0.56498 0.57207 0.57539 0.57933 0.58566 0.60745 0.62339 0.63518 0.65183 0.65772 0.66887 0.67404 0.68296 0.71720 0.71978 0.73734 0.74980 0.76814 0.77270 0.78394 0.79107 0.80673 0.83737 0.85108 0.87955 0.88586 0.90198 0.91250 0.92669 0.93155 0.93746 0.94890 0.96048 0.97556 1.00356 1.01993 1.02525 1.03404 1.06155 1.07506 1.09014 1.11775 1.13317 1.16729 1.19160 1.21265 1.23843 1.27677 1.32002 1.35267 1.41278 1.42603 1.53314 1.72124 1.77160 1.79188 1.83428 2.16393 5.85377 5.88521 5.88792 8.82321 22.18277 22.24046 22.37294 22.48860 22.49348 22.51447 22.53947 22.59244 22.60095 22.63261 22.67087 22.72282 22.73581 31.32613 41.43268 41.52499 41.54376 52.89903 52.91874 53.04813 217.72948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl F F F O O O N C C C C C C C C C C C C C H H H H H H H 0.006182 -0.164102 -0.161193 -0.162911 -0.279058 -0.196047 -0.199034 0.023333 0.304489 0.487266 -0.331072 -0.332411 0.392160 -0.323999 -0.317098 -0.479949 0.266507 0.401095 -0.381916 -0.376885 -0.154663 0.290629 0.270430 0.278304 0.323887 0.274520 0.293101 0.248435 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 Cl F F F O O O N C C C C C C C C C C C C C 0.006182 -0.164102 -0.161193 -0.162911 -0.279058 -0.196047 -0.199034 0.023333 0.304489 0.487266 -0.040444 -0.061980 0.392160 -0.323999 -0.038794 -0.156062 0.266507 0.401095 -0.107397 -0.083784 0.093773 0.00000 -9.40277674e-01 1.39945091e+00 1.30179870e+00 2.45450723e+02 -1.95430706e+00 1.76536693e+02 -2.00336580e+01 4.34260045e+00 1.09321589e+02 -7.0751 -2.7382 -0.0018 -0.0015 -0.0008 4.4328 10.9748 20.5904 27.3727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8865 20.5445 27.3372 36.5294 60.3295 85.1794 136.5549 143.1822 163.8062 173.9367 197.3557 217.9439 245.1345 271.7470 313.0654 357.1951 376.5603 379.5971 420.3949 425.3991 430.0136 441.9725 476.7275 501.2400 518.6589 528.1558 584.7351 597.8616 624.4505 647.4603 663.7274 671.8763 700.1186 706.4693 732.9411 759.3261 812.2944 825.3641 829.7596 895.6823 912.3076 920.9020 936.8515 963.7097 986.3896 987.4780 994.9794 1021.0980 1029.7822 1045.2874 1074.3039 1081.0717 1159.6547 1166.7638 1182.6712 1214.8956 1238.0270 1251.5600 1279.5946 1291.3383 1372.3673 1377.2011 1397.2974 1402.8316 1438.8917 1466.0592 1485.5653 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