Gaussian 09 GINC-KIMIK2064 CBGUSER 000295472 EM64L-G09RevD.01 22-Apr-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 245.13640959999987 0 1 AuxInfo=1/0/N:10,9,8,18,17,15,14,7,13,12,11,16,1,2,3,5,6,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,18.1/rA:33FFFO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s4s5s6;s6;s12;s12;s13;s1s2s3s13;s14;s15s17;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;s6;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25329.inp" -scrdir="/scratch/" chk=000295472.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295472 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 17 17 18 16 16 16 11 7 11 22 11 12 29 8 9 19 10 20 21 23 24 25 26 27 28 13 14 15 16 17 30 18 31 18 32 33 1.3438 1.3494 1.3487 1.2191 1.496 1.3983 1.0136 1.4372 1.4199 1.0199 1.5436 1.5313 1.1268 1.5242 1.109 1.1068 1.0967 1.0951 1.0984 1.0968 1.0959 1.0979 1.4204 1.4152 1.4109 1.4941 1.3858 1.0993 1.3878 1.0931 1.4044 1.0919 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 11 11 11 12 5 5 5 8 8 9 7 7 7 10 10 20 7 7 7 23 23 24 8 8 8 26 26 27 4 4 5 6 6 13 12 12 15 12 12 17 13 13 18 1 1 1 2 2 3 14 14 18 15 15 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 22 22 12 29 29 8 9 19 9 19 19 10 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 5 6 6 13 14 14 15 16 16 17 30 30 18 31 31 2 3 13 3 13 13 18 32 32 17 33 33 119.8057 116.7232 122.4074 125.3134 117.0878 117.5922 110.3595 108.2527 107.7932 111.1735 109.5518 109.6379 112.1748 108.7498 110.638 109.584 110.0632 105.3949 110.8861 112.7567 111.2551 107.3779 107.0001 107.2876 111.9023 111.2877 111.7688 107.3995 106.7805 107.4338 122.9514 123.4551 113.5764 120.3014 120.4819 119.2153 118.7916 123.3128 117.8941 120.617 119.8407 119.542 121.3911 120.0018 118.607 102.7091 102.6422 116.5457 103.1506 114.8511 115.0827 120.463 119.7682 119.7686 119.5147 120.3991 120.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 11 22 22 22 7 7 22 22 12 12 29 29 11 11 29 29 5 5 5 9 9 9 19 19 19 5 5 5 8 8 8 19 19 19 7 7 7 20 20 20 21 21 21 6 6 14 14 6 6 13 13 12 12 16 16 12 12 12 15 15 15 12 12 30 30 13 13 31 31 14 14 32 32 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 19 8 9 19 4 6 4 6 4 5 4 5 13 14 13 14 10 20 21 10 20 21 10 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 15 16 15 16 17 30 17 30 18 31 18 31 1 2 3 1 2 3 18 32 18 32 17 33 17 33 15 33 15 33 106.9396 -131.1859 -12.6634 -61.5521 60.3224 178.8449 6.5243 -174.9318 174.3391 -7.117 -0.7403 -179.2758 178.3013 -0.2342 -171.5121 8.9278 9.4506 -170.1094 -69.3979 169.2298 53.9258 170.4693 49.097 -66.207 49.1359 -72.2364 172.4596 174.1424 -65.4115 55.1819 -64.4844 55.9617 176.5551 56.7986 177.2447 -62.1619 63.2917 -176.5397 -56.4184 -175.816 -55.6474 64.4738 -60.3543 59.8143 179.9355 -178.5771 1.8811 0.9885 -178.5533 178.9899 -1.1684 -0.5749 179.2668 -0.6989 179.3568 178.8679 -1.0765 175.9633 -63.8778 55.7007 -3.5824 116.5765 -123.8449 -0.1588 -179.9854 179.999 0.1725 -0.0279 -179.9392 179.9172 0.0059 0.4649 -179.6235 -179.7085 0.2031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 175 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8369 LenP2D= 27008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.31D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00236 0.00323 0.00403 0.00543 0.00826 0.01091 0.01179 0.01290 0.01491 0.01701 0.01829 0.01876 0.02043 0.02069 0.02095 0.02138 0.02158 0.02197 0.03396 0.03841 0.04760 0.04777 0.05249 0.05503 0.05545 0.05581 0.05587 0.06028 0.08489 0.09939 0.10937 0.12310 0.15512 0.15922 0.15937 0.15975 0.16000 0.16000 0.16001 0.16004 0.16007 0.16016 0.16025 0.16112 0.16698 0.17912 0.21372 0.21871 0.21996 0.22501 0.23432 0.23580 0.24646 0.24918 0.24987 0.25145 0.26730 0.28160 0.29447 0.29918 0.30724 0.32222 0.32673 0.32903 0.33159 0.33749 0.33861 0.33945 0.34032 0.34055 0.34145 0.34390 0.34501 0.34608 0.35062 0.35915 0.37777 0.40730 0.41434 0.42635 0.43151 0.44301 0.44672 0.45362 0.45830 0.46327 0.47105 0.47751 0.49518 0.51574 0.64144 0.90869 RFO step: Lambda=-1.98640589D-08. 1 2 0.00062916 0.00000026 0.00000023 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.65041 2.73795 2.70946 2.39521 2.79670 2.62640 1.93281 2.68100 2.66505 1.93198 2.93301 2.91991 2.08849 2.91449 2.09365 2.09918 2.08810 2.09279 2.08586 2.08808 2.08830 2.08851 2.71495 2.68934 2.67554 2.82175 2.65924 2.06164 2.65765 2.06672 2.67347 2.07034 2.06711 2.13451 2.04455 2.10381 2.22642 2.03007 2.02553 1.93753 1.92609 1.83081 1.95363 1.90062 1.91087 1.98239 1.88092 1.90371 1.91650 1.92251 1.85291 1.92667 1.94165 1.93325 1.87899 1.89043 1.89108 1.94018 1.93929 1.93676 1.88397 1.87488 1.88624 2.15058 2.16846 1.96413 2.08422 2.13624 2.06271 2.10344 2.11181 2.06697 2.10023 2.06436 2.11859 2.10551 2.07713 2.10053 1.84418 1.85144 1.99396 1.80200 1.97521 1.98040 2.11809 2.07267 2.09241 2.07621 2.09783 2.10913 2.03804 -2.06865 -0.01210 -1.07669 1.09981 -3.12684 -0.02351 3.11493 3.09033 -0.05441 -0.04175 3.10304 3.04538 -0.09302 -3.02910 0.11969 0.16683 -2.96756 -1.07533 3.08064 1.07625 3.04700 0.91978 -1.08460 0.93177 -1.19545 3.08335 3.07868 -1.11960 0.98490 -1.03724 1.04766 -3.13102 1.07205 -3.12623 -1.02173 1.02873 3.12732 -1.05670 3.13605 -1.04854 1.05062 -1.11253 0.98606 3.08522 -3.11571 0.07373 0.01898 -3.07476 3.12258 -0.02123 -0.01190 3.12747 -0.01003 3.13735 3.08492 -0.05089 -3.04491 -0.93328 1.11277 0.14356 2.25519 -1.98194 -0.00424 -3.13959 3.13964 0.00429 -0.00628 3.14103 3.12946 -0.00643 0.01351 -3.13383 -3.13440 0.00145 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00005 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00009 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00007 0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00020 -0.00022 -0.00021 -0.00017 -0.00019 -0.00018 -0.00003 0.00003 -0.00006 -0.00001 -0.00012 -0.00017 0.00018 0.00013 0.00000 0.00003 -0.00030 -0.00027 0.00016 0.00018 0.00018 0.00018 0.00020 0.00020 0.00018 0.00020 0.00021 0.00010 0.00010 0.00011 0.00012 0.00011 0.00012 0.00010 0.00009 0.00010 0.00016 0.00016 0.00016 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00000 -0.00013 -0.00002 -0.00016 -0.00002 0.00002 0.00000 0.00005 0.00001 0.00004 0.00014 0.00017 -0.00042 -0.00039 -0.00044 -0.00055 -0.00052 -0.00057 0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00010 -0.00002 0.00002 -0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00005 -0.00001 0.00000 0.00006 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00007 -0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00008 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00003 -0.00005 -0.00003 -0.00002 0.00004 -0.00006 -0.00004 0.00011 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00001 -0.00010 0.00011 -0.00003 0.00006 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00096 0.00092 0.00092 0.00049 0.00045 0.00045 -0.00027 -0.00024 0.00022 0.00025 -0.00027 -0.00030 -0.00017 -0.00020 0.00015 0.00051 0.00005 0.00041 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00050 0.00052 0.00047 0.00045 0.00048 0.00042 0.00043 0.00046 0.00040 0.00003 0.00005 0.00003 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00044 0.00016 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0.00076 0.00070 0.00071 0.00032 0.00026 0.00027 -0.00030 -0.00021 0.00016 0.00024 -0.00038 -0.00046 0.00001 -0.00007 0.00014 0.00054 -0.00025 0.00015 0.00009 0.00012 0.00015 0.00013 0.00017 0.00019 0.00019 0.00022 0.00024 0.00060 0.00062 0.00058 0.00057 0.00059 0.00054 0.00053 0.00055 0.00050 0.00019 0.00021 0.00020 0.00014 0.00016 0.00015 0.00013 0.00015 0.00013 0.00044 0.00003 0.00006 -0.00035 -0.00030 -0.00034 0.00009 0.00005 -0.00015 -0.00011 0.00024 0.00028 -0.00101 -0.00112 -0.00101 -0.00141 -0.00151 -0.00140 -0.00016 -0.00006 -0.00012 -0.00002 0.00009 0.00006 0.00005 0.00002 0.00007 0.00009 -0.00003 0.00000 2.65048 2.73789 2.70933 2.39521 2.79670 2.62637 1.93281 2.68101 2.66506 1.93197 2.93299 2.91994 2.08848 2.91448 2.09365 2.09918 2.08811 2.09278 2.08587 2.08809 2.08830 2.08853 2.71499 2.68931 2.67554 2.82173 2.65926 2.06163 2.65764 2.06673 2.67348 2.07034 2.06711 2.13454 2.04453 2.10381 2.22642 2.03004 2.02557 1.93754 1.92608 1.83089 1.95359 1.90062 1.91085 1.98241 1.88088 1.90374 1.91649 1.92252 1.85290 1.92672 1.94158 1.93327 1.87902 1.89041 1.89108 1.94023 1.93930 1.93679 1.88396 1.87484 1.88620 2.15061 2.16846 1.96411 2.08416 2.13624 2.06276 2.10338 2.11169 2.06717 2.10021 2.06437 2.11860 2.10553 2.07709 2.10054 1.84416 1.85143 1.99388 1.80207 1.97518 1.98048 2.11808 2.07268 2.09240 2.07622 2.09784 2.10911 2.03880 -2.06794 -0.01139 -1.07637 1.10007 -3.12656 -0.02380 3.11472 3.09049 -0.05417 -0.04213 3.10257 3.04540 -0.09309 -3.02896 0.12023 0.16658 -2.96742 -1.07524 3.08076 1.07640 3.04713 0.91995 -1.08441 0.93196 -1.19523 3.08360 3.07928 -1.11898 0.98548 -1.03667 1.04825 -3.13047 1.07258 -3.12568 -1.02122 1.02892 3.12754 -1.05651 3.13619 -1.04838 1.05076 -1.11240 0.98621 3.08535 -3.11527 0.07376 0.01905 -3.07510 3.12228 -0.02157 -0.01181 3.12752 -0.01018 3.13723 3.08516 -0.05061 -3.04592 -0.93439 1.11177 0.14215 2.25368 -1.98334 -0.00440 -3.13965 3.13952 0.00427 -0.00619 3.14109 3.12950 -0.00640 0.01358 -3.13374 -3.13443 0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.003089 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.534717e-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 R30 R31 R32 R33 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 17 17 18 16 16 16 11 7 11 22 11 12 29 8 9 19 10 20 21 23 24 25 26 27 28 13 14 15 16 17 30 18 31 18 32 33 1.4025 1.4489 1.4338 1.2675 1.4799 1.3898 1.0228 1.4187 1.4103 1.0224 1.5521 1.5452 1.1052 1.5423 1.1079 1.1108 1.105 1.1075 1.1038 1.105 1.1051 1.1052 1.4367 1.4231 1.4158 1.4932 1.4072 1.091 1.4064 1.0937 1.4147 1.0956 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 11 11 11 12 5 5 5 8 8 9 7 7 7 10 10 20 7 7 7 23 23 24 8 8 8 26 26 27 4 4 5 6 6 13 12 12 15 12 12 17 13 13 18 1 1 1 2 2 3 14 14 18 15 15 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 22 22 12 29 29 8 9 19 9 19 19 10 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 5 6 6 13 14 14 15 16 16 17 30 30 18 31 31 2 3 13 3 13 13 18 32 32 17 33 33 122.2984 117.1442 120.5393 127.5644 116.3143 116.0541 111.0124 110.357 104.8978 111.9347 108.8974 109.485 113.5824 107.7689 109.0748 109.8075 110.1516 106.1639 110.3903 111.2484 110.7671 107.6583 108.3134 108.3511 111.1644 111.113 110.9684 107.9437 107.4227 108.0734 123.2194 124.2438 112.5365 119.4171 122.3973 118.1844 120.5182 120.9978 118.4289 120.3345 118.2788 121.3865 120.6367 119.0107 120.3517 105.6637 106.0796 114.2452 103.2472 113.1714 113.4688 121.3576 118.7551 119.8863 118.9583 120.1968 120.8441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 11 22 22 22 7 7 22 22 12 12 29 29 11 11 29 29 5 5 5 9 9 9 19 19 19 5 5 5 8 8 8 19 19 19 7 7 7 20 20 20 21 21 21 6 6 14 14 6 6 13 13 12 12 16 16 12 12 12 15 15 15 12 12 30 30 13 13 31 31 14 14 32 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 19 8 9 19 4 6 4 6 4 5 4 5 13 14 13 14 10 20 21 10 20 21 10 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 15 16 15 16 17 30 17 30 18 31 18 31 1 2 3 1 2 3 18 32 18 32 17 33 17 33 15 33 15 116.7712 -118.5246 -0.6935 -61.6898 63.0143 -179.1545 -1.347 178.4724 177.063 -3.1177 -2.3918 177.791 174.4877 -5.3295 -173.5547 6.8576 9.5588 -170.0289 -61.6117 176.5076 61.6649 174.5803 52.6995 -62.1432 53.3867 -68.494 176.6632 176.3954 -64.1484 56.4309 -59.4295 60.0267 -179.3941 61.424 -179.1198 -58.5406 58.9419 179.1825 -60.5446 179.6824 -60.077 60.1959 -63.7433 56.4973 176.7702 -178.5173 4.2245 1.0877 -176.1705 178.9106 -1.2166 -0.6819 179.1909 -0.5746 179.7567 176.7529 -2.9157 -174.4604 -53.4729 63.7573 8.2254 129.2129 -113.5569 -0.243 -179.8852 179.8881 0.246 -0.3595 179.9676 179.3047 -0.3682 0.7741 -179.5552 -179.5878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.13640959999987 AuxInfo=1/0/N:10,9,8,18,17,15,14,7,13,12,11,16,1,2,3,5,6,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,18.1/rA:33FFFO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s4s5s6;s6;s12;s12;s13;s1s2s3s13;s14;s15s17;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;s6;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.103432 0.000000 2.101890 2.113768 0.000000 6.498089 5.425626 5.196168 0.000000 6.362204 4.867770 4.706747 2.301238 0.000000 4.293164 3.113532 3.023794 2.341636 2.372375 0.000000 7.836211 6.358764 6.112847 2.821475 1.495984 3.769194 0.000000 8.328946 7.059043 6.394335 3.789411 2.495469 4.587379 1.543578 0.000000 8.630165 6.902742 7.011055 4.002064 2.453139 4.722751 1.531312 2.536741 0.000000 8.126137 7.200434 6.177421 3.604190 3.087456 4.553700 2.545979 1.524247 3.891821 0.000000 5.716447 4.461572 4.274684 1.219069 1.398285 1.437161 2.504532 3.468682 3.611528 3.521959 0.000000 3.736955 3.114715 3.060452 2.933430 3.727056 1.419888 5.028654 5.831112 6.028873 5.561081 2.537845 0.000000 2.415066 2.397476 2.399965 4.338408 4.822591 2.463489 6.223934 6.919069 7.160545 6.631211 3.811683 1.420401 0.000000 4.857409 4.434108 4.386108 2.763428 4.352435 2.461163 5.396601 6.271817 6.455927 5.857603 2.974700 1.415158 2.445901 0.000000 2.756158 3.438900 3.489205 5.262746 6.109710 3.740902 7.452754 8.163613 8.423381 7.749060 4.972146 2.436946 1.410931 2.790751 0.000000 1.343751 1.349414 1.348697 5.203335 5.036519 2.957744 6.512390 7.069900 7.323535 6.921524 4.381329 2.565341 1.494104 3.842247 2.489087 0.000000 5.014935 5.052604 5.040250 4.070341 5.735147 3.729651 6.769489 7.611161 7.824671 7.088781 4.359349 2.433256 2.814653 1.385807 2.412215 4.307148 0.000000 4.142150 4.652467 4.683005 5.168552 6.497914 4.238329 7.694632 8.472370 8.720309 7.956739 5.201374 2.818579 2.440593 2.422058 1.387782 3.781530 1.404439 0.000000 8.222612 6.843580 6.609016 2.345596 2.130215 3.975146 1.126782 2.194630 2.185021 2.718176 2.551667 5.031051 6.354235 5.094983 7.453161 6.885608 6.412652 7.489070 0.000000 9.430810 8.113108 7.497578 4.590811 3.438370 5.627211 2.170916 1.108962 2.682526 2.164783 4.425115 6.860321 7.991904 7.206943 9.220626 8.166427 8.539056 9.469793 2.595210 0.000000 8.075301 6.786535 6.078394 4.458481 2.711446 4.722613 2.193607 1.106785 2.846491 2.169282 3.860324 6.040901 6.963784 6.702829 8.280576 6.877826 8.045705 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3.245343 2.434591 1.022361 3.912879 4.731045 4.635542 4.891116 2.084214 2.073808 2.592661 3.366815 3.999477 2.471978 4.524227 4.792154 4.340092 5.767997 4.695924 2.153827 5.702686 4.653382 4.536593 4.098235 5.759857 5.333063 0.000000 5.861756 5.095220 5.135492 2.125801 4.093595 2.705504 4.955031 5.981613 5.938064 5.681349 2.711938 2.164872 3.437535 1.090973 3.919059 4.708923 2.183939 3.453971 4.465460 6.760151 6.600614 4.758445 6.685426 6.601698 5.589624 5.096982 6.692198 5.363932 3.706447 0.000000 2.340100 3.826101 3.666753 6.423229 6.934203 4.624781 8.360792 9.140111 9.177692 8.821482 5.951656 3.460341 2.168549 3.921713 1.093662 2.681544 3.427816 2.174483 8.451445 10.192233 9.204579 6.826775 10.213645 9.297660 8.861744 7.822796 9.592011 9.012816 4.689009 5.012582 0.000000 6.092517 6.166688 6.082580 4.622830 6.488341 4.638733 7.447860 8.420013 8.398249 7.960616 5.101716 3.439355 3.908460 2.159596 3.425202 5.399684 1.095575 2.178621 6.957893 9.223795 8.994788 7.015780 9.161696 9.017515 7.965252 7.264356 8.890390 7.606860 5.482544 2.502617 4.338203 0.000000 4.772941 5.703756 5.546192 6.326994 7.622913 5.365764 8.863066 9.760288 9.768276 9.307870 6.352469 3.956092 3.442860 3.451883 2.172999 4.671282 2.187436 1.093865 8.634388 10.709724 10.098498 7.845393 10.686225 10.156841 9.350782 8.416130 10.158734 9.196855 5.867453 4.360783 2.509192 2.521494 0.000000 0.6448732 0.2161030 0.1843767 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= 204 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8368 LenP2D= 26935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.68D-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= 204 204 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -949.015477758601 -948.941180534009 0.074297224593 -949.312322869736 -0.371142335727 -949.310926919253 0.001395950482 -949.395336472779 -0.084409553525 -949.441355214052 -0.046018741274 -949.442159218741 -0.000804004689 -949.442287663764 -0.000128445023 -949.442294002040 -0.000006338276 -949.442295715388 -0.000001713348 -949.442295810496 -0.000000095108 -949.442296077079 -0.000000266583 -949.442296198180 -0.000000121101 -949.442296229449 -0.000000031269 -949.442296229796 -0.000000000347 -949.442296229945 -0.000000000150 -949.442296229945 0.000000000000 -949.442296230 17 9.459865163376e+02 -4.960022948770e+03 1.698278737217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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. -8.37579210e-01 -2.99048616e-02 2.03640567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.068535458 -0.011693367 -0.011109636 -0.027278465 0.007497248 0.073994115 -0.053426944 -0.032710899 -0.045585063 -0.012033295 0.056236640 -0.029016299 -0.001955204 0.014631738 -0.011884958 -0.004914295 0.003035231 -0.000845211 0.003412757 -0.000334513 0.005483072 -0.005289498 0.002898544 -0.001018563 -0.002001959 0.007839510 0.005137279 0.001093816 -0.000878719 -0.007186510 0.013049242 -0.058437200 0.031657931 -0.016821160 -0.006073794 0.004944353 0.009462343 0.002892139 -0.003027678 -0.015240588 0.009398061 -0.000241141 0.007469727 -0.011489088 0.003362146 0.005430085 0.033446888 -0.014247198 0.009125355 0.006401323 -0.004148996 0.006570349 0.010459365 -0.004795499 0.003819112 -0.013905407 0.004540730 0.000458461 0.001488371 0.000685995 0.001530043 -0.001204562 0.002692469 0.002222564 -0.006232072 0.002966484 -0.005675441 0.001290761 -0.001593557 -0.000113682 -0.008214937 0.000721324 0.003051869 0.002559696 0.001841549 0.005329249 -0.001619311 0.000610550 -0.002850960 -0.003986862 -0.004253401 -0.001006928 0.004788905 -0.000257889 0.000283321 -0.001649343 -0.000095668 0.004938460 -0.006435336 0.001421852 -0.000785708 -0.003033541 0.000786755 -0.000703699 0.002175207 -0.000561431 0.004315617 0.000859322 -0.000977905 0.073994115 0.017364880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.468952246782 -949.469067783931 -0.000115537149 -949.469066607525 0.000001176406 -949.468983988522 0.000082619003 -949.468983851501 0.000000137020 -949.468984242033 -0.000000390532 -949.468984520897 -0.000000278864 -949.468984536322 -0.000000015425 -949.468984536597 -0.000000000275 -949.468984536659 -0.000000000062 -949.468984536676 -0.000000000017 -949.468984537 11 9.450002778803e+02 -4.935827186468e+03 1.686814640458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.317321 -24.309584 -24.305208 -18.738993 -14.051224 -14.031852 -10.159277 -10.039973 -9.982352 -9.947207 -9.944447 -9.930703 -9.923417 -9.917520 -9.912039 -9.902127 -9.894332 -9.883363 -1.193640 -1.122405 -1.109314 -0.969824 -0.880931 -0.852041 -0.795170 -0.730226 -0.723892 -0.689763 -0.662137 -0.643299 -0.604888 -0.580806 -0.572142 -0.550308 -0.542245 -0.527201 -0.519195 -0.518310 -0.504951 -0.478512 -0.437744 -0.426782 -0.419703 -0.414004 -0.404720 -0.398053 -0.393859 -0.388493 -0.382283 -0.376522 -0.369758 -0.366205 -0.365501 -0.359173 -0.351333 -0.349170 -0.341993 -0.334471 -0.326736 -0.323759 -0.305044 -0.302751 -0.294865 -0.284385 -0.249209 -0.224339 -0.220964 -0.205266 -0.076019 -0.051778 0.004994 0.011364 0.033969 0.037272 0.038610 0.076741 0.088672 0.089765 0.109150 0.114488 0.117790 0.119996 0.124646 0.130433 0.142971 0.147924 0.155030 0.158649 0.168887 0.169678 0.181398 0.182165 0.188641 0.192162 0.195108 0.207111 0.211078 0.219463 0.227690 0.233897 0.239680 0.251552 0.262042 0.274226 0.278660 0.282817 0.290777 0.293036 0.299994 0.316540 0.320749 0.327567 0.335324 0.337143 0.345813 0.354343 0.360249 0.364970 0.368227 0.379450 0.383248 0.396903 0.399140 0.400150 0.410636 0.420233 0.430509 0.435652 0.444477 0.461050 0.476791 0.488911 0.496783 0.521425 0.531540 0.541995 0.568906 0.575773 0.604051 0.611983 0.623774 0.641823 0.666096 0.669990 0.684602 0.712323 0.740052 0.770869 0.781011 0.801000 0.805571 0.818086 0.850932 0.876152 0.885446 0.899411 0.912550 0.918325 0.927546 0.954403 0.966720 0.977648 0.982750 1.001835 1.017737 1.025235 1.039912 1.056751 1.080165 1.084402 1.091406 1.095518 1.104614 1.113583 1.126791 1.130208 1.149648 1.175200 1.194128 1.206183 1.234678 1.238037 1.284658 1.358587 1.375018 1.423615 1.443024 1.510607 1.723694 1.756484 1.879007 2.197878 22.228753 22.387970 22.418926 22.494704 22.551289 22.564708 22.600859 22.634510 22.651957 22.653393 22.671749 22.762565 31.472066 31.518045 41.554697 52.887980 52.942621 53.059337 37.166361 37.167235 37.167038 29.117539 22.044641 22.045640 15.964704 15.959989 15.956600 15.952767 15.960081 15.954654 15.955580 15.955590 15.953900 15.958305 15.956625 15.957510 3.307195 3.858241 3.895929 2.323413 2.161615 1.935733 1.635490 1.759543 1.551781 1.678991 1.427212 2.305002 1.642647 1.844952 1.582811 1.630537 1.384240 1.833892 2.655401 2.383465 1.564045 1.696754 1.252215 1.387792 1.469212 1.351641 1.848188 2.806397 2.608446 1.498194 1.327216 1.130980 2.885823 2.307214 2.797557 2.479075 3.424274 1.401770 1.482477 1.699469 1.208385 1.551661 1.291018 1.165269 1.140774 1.464213 1.280847 2.043158 2.328496 1.614730 1.816820 1.583760 2.228711 3.132933 2.452841 2.660442 2.968874 1.268556 1.670266 1.077841 1.770613 1.929677 1.682825 1.186968 1.154375 1.341346 1.329656 1.429869 1.196400 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6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13102 0.86123 1.03155 0.90875 1.16157 1.35146 1.40003 0.35466 0.45501 0.49452 1.13103 0.86126 1.02797 0.92037 1.31624 1.41158 1.17706 0.46307 0.50038 0.38450 1.13104 0.86124 1.03052 0.91464 1.32504 1.30533 1.27387 0.46194 0.43784 0.42838 1.13249 0.85922 0.96979 0.85902 1.29277 1.02694 1.07015 0.44050 0.25544 0.38662 1.15913 0.83118 0.81831 0.72632 0.95652 0.99089 1.16882 0.14083 0.18064 0.46057 1.15907 0.83120 0.81551 0.75207 0.95499 1.03257 1.14975 0.13810 0.25069 0.42050 1.17438 0.81415 0.73387 0.54467 0.74565 0.94131 0.89485 -0.00517 0.15791 0.01780 1.17432 0.81425 0.72625 0.61130 0.89674 0.89173 0.86172 0.16276 0.15868 0.05111 1.17426 0.81431 0.72572 0.69451 0.91644 0.91857 0.87125 0.21713 0.21331 0.14592 1.17424 0.81437 0.72437 0.68747 0.91793 0.92345 0.86469 0.21231 0.22635 0.13544 1.17448 0.81440 0.79221 0.11762 0.84471 0.85266 0.79591 0.12688 0.05569 0.13747 1.17440 0.81396 0.76641 0.32808 0.83232 0.92456 0.80712 -0.09444 -0.10114 0.15618 1.17419 0.81402 0.74345 0.42751 0.93087 0.84230 0.88282 -0.05511 -0.07764 0.23266 1.17434 0.81406 0.75283 0.54973 0.96275 0.88680 0.78102 0.09010 0.09950 0.20956 1.17439 0.81404 0.75449 0.56291 0.92379 0.92308 0.76305 0.11602 0.09399 0.20966 1.17491 0.81361 0.81154 0.39271 0.67771 0.89637 0.69995 0.10032 0.10680 0.08951 1.17444 0.81409 0.75874 0.54242 0.91522 0.92596 0.75462 -0.04097 0.14624 0.22593 1.17437 0.81418 0.75207 0.52805 0.93470 0.89570 0.78828 0.11423 0.02120 0.22547 0.50991 0.24298 0.51278 0.28515 0.51310 0.30294 0.49693 0.21942 0.50950 0.27182 0.50986 0.29226 0.50936 0.25545 0.51009 0.26959 0.51082 0.27419 0.50967 0.26870 0.49327 0.18167 0.50258 0.17925 0.51255 0.22561 0.51489 0.25093 0.51469 0.24704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F F F O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.149787 -0.193449 -0.169842 -0.292944 -0.433216 -0.504438 -0.019404 -0.348859 -0.691417 -0.680630 0.287976 0.392563 0.084937 -0.320696 -0.335419 0.236560 -0.216701 -0.248252 0.247110 0.202070 0.183967 0.283649 0.218682 0.197879 0.235189 0.220322 0.214989 0.221628 0.325067 0.318166 0.261843 0.234184 0.238274 0.00000 -5.56762704e-01 -8.75338058e-02 2.34512082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4151 -0.2225 0.5961 1.5516 -89.1750 -109.7425 -108.8038 12.8681 -6.4127 -1.4979 13.3988 -7.1687 -6.2300 12.8681 -6.4127 -1.4979 42.2377 15.0165 -5.8677 21.4591 14.7401 -8.8108 8.9431 0.1677 -9.2731 -4.9744 -5177.9964 -1314.5247 -707.5415 31.4012 -20.7048 61.9743 89.1250 58.8256 132.7955 -1160.2334 -1073.3556 -335.7269 26.2118 -25.1925 -3.9360 0 -949.4689845 6.575E-9 1.295E-5 9.9616666,-5.3297881,-4.6318785,9.5671242,-4.7677189,-1.1136761 C01 [X(C12H15F3N2O1)] -0.5567627 -0.0875338 0.2345121 @ -0.000001232 0.000009317 -0.000011575 0.000009540 0.000009708 -0.000003045 0.000012767 0.000020163 0.000018448 -0.000001963 -0.000007030 0.000001338 0.000013129 -0.000005516 -0.000030754 0.000018102 -0.000014836 0.000017004 0.000005133 -0.000002568 -0.000002755 0.000002241 -0.000001912 0.000005868 -0.000004440 0.000001905 0.000002904 -0.000003370 -0.000010106 0.000016690 -0.000023041 0.000013415 0.000019497 -0.000003365 0.000018652 -0.000043579 0.000038667 -0.000034582 -0.000001741 -0.000019000 -0.000000564 0.000011796 -0.000009388 0.000037197 0.000004745 -0.000040711 -0.000038588 -0.000014462 -0.000005987 0.000014575 -0.000007607 0.000012532 -0.000007366 0.000002218 -0.000001789 -0.000008893 0.000005069 0.000000506 -0.000001563 0.000004904 0.000000513 -0.000002114 0.000001917 -0.000001010 -0.000000440 0.000006800 -0.000005711 -0.000002703 0.000007432 0.000010196 -0.000008650 0.000000118 0.000001381 0.000003210 0.000007373 0.000003187 -0.000000272 -0.000001817 -0.000002767 -0.000001968 -0.000003439 -0.000001870 0.000006770 -0.000003709 -0.000002971 0.000006384 -0.000000604 0.000001831 -0.000002229 0.000001874 0.000000776 -0.000000166 -0.000002077 -0.000000956 0.000003370 -0.000003464 -0.000000929 0.000007397 -0.000005367 245.13640959999987 AuxInfo=1/0/N:10,9,8,18,17,15,14,7,13,12,11,16,1,2,3,5,6,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,18.1/rA:33FFFO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s4s5s6;s6;s12;s12;s13;s1s2s3s13;s14;s15s17;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;s6;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000295472 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.13640959999987 0 1 AuxInfo=1/0/N:10,9,8,18,17,15,14,7,13,12,11,16,1,2,3,5,6,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,18.1/rA:33FFFO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s4s5s6;s6;s12;s12;s13;s1s2s3s13;s14;s15s17;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;s6;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6997.inp" -scrdir="/scratch/" chk=000295472-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 000295472 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000132 0.000041 0.091477 0.029058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.270085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.5432907613 210 492 210 68 68 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.13640959999987 AuxInfo=1/0/N:10,9,8,18,17,15,14,7,13,12,11,16,1,2,3,5,6,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,18.1/rA:33FFFO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s4s5s6;s6;s12;s12;s13;s1s2s3s13;s14;s15s17;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;s6;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272353 0.000000 2.266450 2.259866 0.000000 6.571237 5.197468 5.278429 0.000000 6.252706 4.411040 4.662462 2.338447 0.000000 4.287530 2.859766 3.095578 2.375516 2.335780 0.000000 7.730711 5.853684 6.075318 2.881441 1.479949 3.739188 0.000000 8.357712 6.628966 6.425231 3.946573 2.499294 4.661572 1.552079 0.000000 8.401524 6.302934 6.970051 3.974886 2.483688 4.633031 1.545150 2.566735 0.000000 8.231819 6.839789 6.151605 3.869143 3.055881 4.667615 2.588996 1.542281 3.953240 0.000000 5.695112 4.126493 4.299694 1.267489 1.389832 1.418724 2.513958 3.568776 3.566816 3.671649 0.000000 3.765350 3.032507 3.110790 2.992908 3.697065 1.410286 5.026444 5.943778 5.938815 5.747974 2.537968 0.000000 2.432444 2.455896 2.447582 4.413358 4.767060 2.458314 6.193320 7.008032 7.032659 6.791638 3.809628 1.436687 0.000000 4.883996 4.392764 4.401585 2.877929 4.404375 2.482924 5.500741 6.484068 6.462344 6.168471 3.041872 1.423138 2.453724 0.000000 2.749356 3.593670 3.476616 5.386181 6.089520 3.755733 7.473746 8.307047 8.330946 7.984892 5.009276 2.476804 1.415838 2.828138 0.000000 1.402538 1.448859 1.433783 5.208459 4.876945 2.900310 6.355368 7.015126 7.088447 6.906429 4.299561 2.550176 1.493209 3.833782 2.499443 0.000000 5.027098 5.097384 5.023885 4.221162 5.801329 3.759530 6.905246 7.862289 7.850845 7.453957 4.446748 2.455287 2.812923 1.407211 2.430227 4.304318 0.000000 4.154561 4.790424 4.667064 5.321066 6.533885 4.271975 7.790550 8.692173 8.698874 8.286743 5.277194 2.862237 2.451907 2.460426 1.406366 3.800822 1.414738 0.000000 8.123771 6.365721 6.535449 2.348769 2.062204 3.906844 1.105179 2.177491 2.179020 2.777444 2.509023 5.009860 6.317737 5.192211 7.484383 6.725386 6.560496 7.599631 0.000000 9.444716 7.663315 7.532000 4.662954 3.433970 5.661491 2.164712 1.107915 2.724459 2.182691 4.471157 6.928510 8.049194 7.364784 9.331911 8.096730 8.742545 9.649992 2.540019 0.000000 8.149140 6.383676 6.195205 4.660873 2.759676 4.862760 2.183988 1.110841 2.821671 2.189299 4.011752 6.210199 7.105723 6.958168 8.465028 6.876901 8.330913 9.016960 3.090946 1.773886 0.000000 5.812153 3.877614 4.193912 3.247550 1.022801 2.491297 2.148850 2.818228 2.810887 3.455851 2.102948 3.896915 4.707409 4.868125 6.101699 4.502229 6.214409 6.752658 2.981459 3.803842 2.659219 0.000000 9.491001 7.406279 8.005728 4.657643 3.441559 5.635123 2.190476 2.815744 1.104975 4.226533 4.461301 6.909586 8.061960 7.315916 9.336909 8.165955 8.697975 9.628391 2.531863 2.514881 3.188070 3.835448 0.000000 8.251300 6.092408 6.826144 4.721662 2.792808 4.887388 2.203237 2.834687 1.107455 4.301022 4.055775 6.257052 7.185137 6.984066 8.542778 7.009704 8.366836 9.074285 3.108272 3.070236 2.637539 2.705880 1.786009 0.000000 8.216563 6.083162 7.040086 3.828532 2.723202 4.475898 2.194375 3.527233 1.103787 4.772521 3.498005 5.669564 6.771170 6.111891 8.002823 6.933107 7.450705 8.308943 2.518350 3.746005 3.828652 3.115092 1.790470 1.792907 0.000000 7.225401 5.985911 5.111839 3.528068 2.742236 3.896374 2.852625 2.197759 4.309738 1.104967 3.149377 4.904694 5.845376 5.430959 7.026902 5.926397 6.675701 7.399235 3.110413 3.108594 2.568875 3.029836 4.820301 4.574997 4.998803 0.000000 8.900900 7.604182 6.726696 4.953116 4.051260 5.621638 3.546659 2.197195 4.758845 1.105079 4.727165 6.678504 7.627183 7.137763 8.809519 7.633012 8.380105 9.156618 3.803210 2.537714 2.521887 4.293034 4.909576 4.970515 5.677533 1.787325 0.000000 8.699194 7.371187 6.704357 3.591896 3.455857 4.905377 2.862112 2.195452 4.258302 1.105191 3.768877 5.840770 7.010766 6.002394 8.101666 7.347219 7.242134 8.214858 2.601849 2.536362 3.112254 4.097557 4.406708 4.841571 4.956060 1.781489 1.788978 0.000000 3.836373 2.093548 2.592333 3.245343 2.434591 1.022361 3.912879 4.731045 4.635542 4.891117 2.084214 2.073808 2.592661 3.366815 3.999477 2.471977 4.524227 4.792154 4.340092 5.767998 4.695924 2.153827 5.702686 4.653381 4.536593 4.098236 5.759857 5.333063 0.000000 5.861757 5.095220 5.135493 2.125801 4.093596 2.705504 4.955031 5.981613 5.938064 5.681350 2.711939 2.164873 3.437535 1.090973 3.919060 4.708924 2.183938 3.453972 4.465460 6.760152 6.600614 4.758445 6.685426 6.601698 5.589624 5.096982 6.692198 5.363933 3.706448 0.000000 2.340100 3.826101 3.666753 6.423229 6.934203 4.624781 8.360792 9.140111 9.177691 8.821482 5.951656 3.460341 2.168549 3.921713 1.093662 2.681545 3.427816 2.174483 8.451445 10.192234 9.204580 6.826775 10.213645 9.297659 8.861744 7.822796 9.592011 9.012817 4.689010 5.012582 0.000000 6.092518 6.166688 6.082581 4.622830 6.488342 4.638733 7.447861 8.420013 8.398249 7.960616 5.101717 3.439356 3.908461 2.159596 3.425202 5.399685 1.095576 2.178622 6.957893 9.223796 8.994788 7.015781 9.161697 9.017515 7.965252 7.264356 8.890391 7.606860 5.482544 2.502618 4.338203 0.000000 4.772941 5.703755 5.546192 6.326994 7.622913 5.365764 8.863066 9.760288 9.768276 9.307870 6.352469 3.956092 3.442860 3.451883 2.172998 4.671282 2.187436 1.093865 8.634388 10.709725 10.098499 7.845393 10.686226 10.156841 9.350782 8.416130 10.158734 9.196855 5.867453 4.360783 2.509191 2.521495 0.000000 C12H15F3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.13640959999987 AuxInfo=1/0/N:10,9,8,18,17,15,14,7,13,12,11,16,1,2,3,5,6,4/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,18.1/rA:33FFFO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s4s5s6;s6;s12;s12;s13;s1s2s3s13;s14;s15s17;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;s6;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6448732 0.2161030 0.1843767 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= 9591 NPrTT= 49251 LenC2= 8368 LenP2D= 26935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.68D-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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -949.035549744541 -948.198479403824 0.837070340717 -948.972496779498 -0.774017375674 -949.374425123734 -0.401928344236 -949.418749197002 -0.044324073268 -949.464640303468 -0.045891106466 -949.468528275176 -0.003887971708 -949.468874770275 -0.000346495100 -949.468941426009 -0.000066655733 -949.468947440270 -0.000006014261 -949.469040606399 -0.000093166130 -949.469040508361 0.000000098038 -949.469040990549 -0.000000482188 -949.469041050714 -0.000000060165 -949.469041077653 -0.000000026939 -949.469041079094 -0.000000001441 -949.469041079253 -0.000000000159 -949.469041079236 0.000000000017 -949.469041079 18 9.450000472422e+02 -4.935826641202e+03 1.686814262119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139800. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 3.73D+02 1.19D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 8.91D+01 2.42D+00. 99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 3.83D-01 6.94D-02. 99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 1.83D-04 1.21D-03. 68 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 2.19D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 1.91D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 7.07D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.140 -17.995 154.683 -7.853 2.919 96.515 349.783 -21.596 316.344 -16.696 7.757 143.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2044.900S 2018-04-22T18:12:14.000+02:00 -24.31732 -24.30959 -24.30521 -18.73898 -14.05123 -14.03185 -10.15929 -10.03997 -9.98237 -9.94723 -9.94444 -9.93072 -9.92343 -9.91753 -9.91205 -9.90213 -9.89434 -9.88336 -1.19364 -1.12241 -1.10932 -0.96982 -0.88093 -0.85204 -0.79518 -0.73023 -0.72389 -0.68977 -0.66214 -0.64330 -0.60489 -0.58081 -0.57215 -0.55031 -0.54225 -0.52720 -0.51920 -0.51831 -0.50495 -0.47852 -0.43775 -0.42679 -0.41971 -0.41401 -0.40472 -0.39806 -0.39386 -0.38849 -0.38229 -0.37652 -0.36976 -0.36621 -0.36550 -0.35917 -0.35133 -0.34918 -0.34200 -0.33448 -0.32674 -0.32376 -0.30505 -0.30275 -0.29487 -0.28439 -0.24922 -0.22434 -0.22096 -0.20527 -0.07602 -0.05178 0.00500 0.01135 0.03396 0.03727 0.03861 0.07673 0.08866 0.08977 0.10915 0.11448 0.11779 0.11999 0.12464 0.13043 0.14296 0.14792 0.15502 0.15864 0.16888 0.16968 0.18138 0.18216 0.18864 0.19215 0.19511 0.20710 0.21107 0.21945 0.22766 0.23386 0.23963 0.25149 0.26203 0.27421 0.27866 0.28280 0.29073 0.29298 0.29998 0.31653 0.32073 0.32755 0.33531 0.33714 0.34580 0.35435 0.36024 0.36497 0.36821 0.37944 0.38322 0.39687 0.39914 0.40017 0.41063 0.42020 0.43051 0.43564 0.44446 0.46105 0.47679 0.48891 0.49679 0.52142 0.53157 0.54201 0.56894 0.57579 0.60405 0.61200 0.62380 0.64187 0.66608 0.66999 0.68458 0.71231 0.74004 0.77087 0.78100 0.80101 0.80558 0.81809 0.85094 0.87616 0.88544 0.89941 0.91253 0.91832 0.92753 0.95440 0.96672 0.97764 0.98275 1.00181 1.01772 1.02523 1.03989 1.05676 1.08016 1.08439 1.09139 1.09552 1.10459 1.11355 1.12676 1.13019 1.14963 1.17516 1.19410 1.20617 1.23467 1.23803 1.28465 1.35859 1.37501 1.42363 1.44304 1.51062 1.72371 1.75647 1.87898 2.19784 22.22874 22.38797 22.41892 22.49471 22.55128 22.56469 22.60086 22.63451 22.65196 22.65338 22.67173 22.76255 31.47206 31.51804 41.55471 52.88797 52.94262 53.05933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F F F O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.149767 -0.193409 -0.169812 -0.292949 -0.433079 -0.504384 -0.019307 -0.348825 -0.691547 -0.680667 0.287935 0.392544 0.084622 -0.320701 -0.335243 0.236462 -0.216624 -0.248265 0.247077 0.202053 0.183954 0.283613 0.218696 0.197900 0.235221 0.220331 0.214995 0.221633 0.325079 0.318173 0.261831 0.234163 0.238299 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 F F F O N N C C C C C C C C C C C C -0.149767 -0.193409 -0.169812 -0.292949 -0.149465 -0.179305 0.227770 0.037182 -0.039730 -0.023708 0.287935 0.392544 0.084622 -0.002528 -0.073412 0.236462 0.017538 -0.009966 0.00000 5.55784963e-01 -1.69188917e-01 -1.87486532e-01 2.16140077e+02 -1.79946014e+01 1.54683410e+02 -7.85331783e+00 2.91923298e+00 9.65145122e+01 -11.7883 -4.5475 -0.0008 0.0002 0.0004 1.5898 7.8646 30.0217 42.4233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.8664 30.0039 42.3892 55.7728 72.8249 81.1339 97.2615 114.5900 160.8282 190.8680 206.9217 207.9539 220.4359 245.7881 275.1899 307.6507 329.1562 332.7819 369.8324 403.3097 411.0561 425.7148 444.3894 493.0127 516.2848 522.6523 562.7323 590.8604 604.1425 607.7020 691.7027 704.6062 735.9143 753.0042 770.0371 772.7436 817.6498 851.2174 892.6206 914.7270 929.6230 965.5569 970.4388 973.3249 989.9479 1005.5824 1015.5645 1027.2688 1052.1178 1058.9730 1116.8145 1133.4531 1150.3829 1171.0019 1180.6715 1213.9908 1245.8086 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