Gaussian 09 GINC-KIMIK2156 CBGUSER 000164193 EM64L-G09RevD.01 4-Sep-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 288.63940319999983 0 1 AuxInfo=1/0/N:9,17,21,12,16,19,14,13,18,15,5,20,6,8,11,10,7,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:34ClFON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s3;s7;s5;s4s8;s2s6;s6;s7;s8;s10;s11;s12;s4s13;s14;s1s15s19;s16s17;s5;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26886.inp" -scrdir="/scratch/" chk=000164193.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 000164193 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 20 11 5 7 10 18 6 9 22 11 12 8 13 10 14 23 24 25 15 16 17 26 18 27 19 28 20 29 21 30 21 31 32 20 33 34 1.7211 1.3402 1.4251 1.3645 1.3464 1.3527 1.5103 1.5247 1.0986 1.3858 1.3857 1.4015 1.3873 1.4106 1.4052 1.0955 1.0951 1.095 1.3922 1.3949 1.3949 1.0858 1.3802 1.0835 1.3918 1.0874 1.3971 1.0894 1.3949 1.0859 1.3948 1.0861 1.0851 1.3894 1.0866 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 5 10 3 3 3 6 6 9 5 5 11 3 3 8 7 7 10 5 5 5 23 23 24 4 4 8 2 2 6 6 6 17 7 7 18 8 8 19 10 10 20 11 11 21 12 12 21 4 4 13 14 14 20 1 1 15 16 16 17 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 18 6 9 22 9 22 22 11 12 12 8 13 13 10 14 14 23 24 25 24 25 25 8 15 15 6 16 16 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 21 31 31 13 32 32 20 33 33 15 19 19 17 34 34 116.9471 118.2181 109.2592 109.4454 110.8585 112.063 108.4602 106.7397 119.4831 119.1866 121.3303 121.5617 118.2428 120.1955 118.0829 121.5824 120.3347 111.9465 111.5229 110.602 108.4584 105.8968 108.1828 121.8516 120.0902 118.0582 121.0915 119.5742 119.3343 119.3354 121.6782 118.9829 117.5409 122.437 120.0173 120.3977 121.231 118.3713 121.6174 118.9633 119.4193 119.9953 119.9857 120.019 119.9977 120.0086 119.9935 124.1111 115.0535 120.8351 119.5785 119.3842 121.0373 119.9686 120.0179 120.0135 120.007 119.9937 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 5 5 18 18 10 10 3 3 9 9 22 22 3 3 3 6 6 6 22 22 22 5 5 12 12 5 5 11 11 3 3 13 13 3 3 8 8 7 7 14 14 7 7 10 10 4 4 8 8 2 2 6 6 6 6 26 26 7 7 27 27 8 8 28 28 10 10 29 29 11 11 30 30 12 12 31 31 14 14 33 33 3 3 3 3 3 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 5 5 5 7 7 10 10 18 18 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 6 9 22 8 13 8 15 13 32 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 2 16 2 16 17 26 17 26 10 14 10 14 18 27 18 27 4 15 4 15 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 4 32 4 32 20 33 20 33 1 19 1 19 17 34 17 34 16 34 16 34 1 15 1 15 118.7485 -118.2053 -0.7284 -120.0621 59.9933 0.0093 179.9954 -0.0075 179.8213 -116.881 63.1248 121.6445 -58.3497 4.0674 -175.9268 -54.3858 -176.1111 63.4508 66.9816 -54.7437 -175.1818 -174.4186 63.8561 -56.582 0.0221 -179.9763 -179.9839 0.0178 179.9763 -0.7142 -0.0178 179.2917 -179.9344 0.0638 0.0092 -179.9926 179.9381 0.7386 -0.0073 -179.2068 -0.0103 -179.9967 179.9915 0.0051 179.9961 -0.0663 -0.0057 179.9319 -179.9942 0.008 -0.0076 179.9946 179.9985 0.013 -0.0031 -179.9886 0.0031 179.8378 -179.3252 0.5095 0.0066 -179.8128 179.2263 -0.5931 0.0087 179.9989 -179.9307 0.0595 179.9995 0.0107 -0.0027 -179.9915 -0.0112 -179.9554 179.9743 0.0302 0.0112 179.9553 -179.8235 0.1207 -179.9999 -0.011 0.0101 179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10729 LenP2D= 34635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.71D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00409 0.00534 0.01558 0.01975 0.02041 0.02090 0.02131 0.02151 0.02155 0.02156 0.02156 0.02159 0.02165 0.02177 0.02183 0.02196 0.02208 0.02213 0.02218 0.02225 0.02247 0.02270 0.02302 0.02346 0.02742 0.03114 0.04818 0.05645 0.05738 0.05988 0.08141 0.14242 0.14687 0.15914 0.15985 0.16000 0.16000 0.16002 0.16006 0.16020 0.16042 0.16144 0.16313 0.17570 0.19236 0.20236 0.21962 0.22280 0.22524 0.22771 0.23108 0.24133 0.24618 0.24756 0.24894 0.24974 0.25017 0.25932 0.29946 0.30483 0.31057 0.33863 0.34224 0.34342 0.34393 0.34747 0.34887 0.35152 0.35220 0.35264 0.35284 0.35310 0.35342 0.35497 0.35689 0.38998 0.41906 0.42185 0.42645 0.43038 0.43756 0.44256 0.45567 0.46014 0.46301 0.46598 0.46831 0.47378 0.47454 0.48679 0.51420 0.52701 0.54122 0.55121 0.58747 RFO step: Lambda=-7.71193397D-09. 1 2 0.00013401 0.00000002 0.00000003 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 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.44859 2.68236 2.82343 2.63481 2.63094 2.54445 2.88037 2.89830 2.08988 2.66178 2.67928 2.72517 2.64815 2.73545 2.70107 2.08537 2.08591 2.08438 2.70650 2.65149 2.66673 2.07006 2.70243 2.06321 2.64089 2.06637 2.62854 2.06463 2.66978 2.06685 2.67529 2.06863 2.07246 2.69297 2.06636 2.06876 2.07548 2.03470 1.92714 1.83010 1.89483 1.96756 1.92464 1.91634 2.12389 2.12028 2.03873 2.00905 2.19325 2.08081 2.04909 2.14651 2.08758 1.93255 1.91744 1.92393 1.89160 1.89849 1.89915 2.15017 2.05496 2.07806 2.06039 2.05973 2.16304 2.11190 2.07049 2.10054 2.06781 2.14197 2.07339 2.10574 2.07735 2.10009 2.08069 2.06192 2.14058 2.05944 2.09426 2.12948 2.09796 2.09193 2.09330 2.18379 2.02449 2.07490 2.07508 2.11408 2.09402 2.08430 2.05966 2.13922 2.09527 2.08742 2.10048 1.30434 -2.85492 -0.80753 -3.13953 0.01626 -0.00088 -3.14098 -0.00129 -3.14090 -2.36510 0.80310 1.87761 -1.23737 -0.27108 2.89712 -1.07270 3.12166 1.02891 1.02454 -1.06428 3.12616 -3.10533 1.08903 -1.00372 0.04222 -3.10780 -3.12480 0.00837 3.11256 -0.05333 -0.00367 3.11363 -3.12671 0.01180 0.00167 3.14017 3.12324 -0.02351 -0.00362 3.13282 0.00066 3.14075 -3.13795 0.00214 -3.14070 -0.00220 -0.00226 3.13624 3.13946 -0.00137 -0.00071 -3.14154 3.12817 -0.00829 -0.00501 -3.14147 -0.00405 3.13366 -3.12093 0.01678 0.00361 -3.14002 -3.13303 0.00652 0.00092 3.14110 -3.13754 0.00265 -3.14132 -0.00065 -0.00053 3.14014 -0.00318 -3.13894 3.13317 -0.00259 0.00759 -3.13989 -3.13012 0.00559 3.14125 0.00056 0.00105 -3.13964 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00007 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00016 0.00019 0.00014 -0.00007 -0.00010 0.00000 -0.00003 0.00003 -0.00003 -0.00020 -0.00019 -0.00025 -0.00024 -0.00015 -0.00014 0.00003 -0.00001 0.00000 0.00008 0.00004 0.00005 0.00001 -0.00003 -0.00003 -0.00003 0.00002 -0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00006 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00004 0.00000 0.00001 0.00006 0.00004 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 3.44862 2.68243 2.82330 2.63483 2.63089 2.54445 2.88038 2.89830 2.08989 2.66174 2.67928 2.72515 2.64813 2.73541 2.70107 2.08538 2.08590 2.08438 2.70651 2.65149 2.66672 2.07005 2.70241 2.06321 2.64089 2.06637 2.62852 2.06462 2.66977 2.06684 2.67530 2.06863 2.07245 2.69295 2.06636 2.06876 2.07542 2.03472 1.92717 1.83012 1.89486 1.96757 1.92462 1.91627 2.12388 2.12029 2.03873 2.00910 2.19317 2.08083 2.04909 2.14650 2.08759 1.93257 1.91747 1.92391 1.89161 1.89846 1.89914 2.15015 2.05497 2.07806 2.06039 2.05970 2.16306 2.11187 2.07052 2.10053 2.06780 2.14202 2.07336 2.10572 2.07738 2.10008 2.08067 2.06191 2.14060 2.05942 2.09427 2.12949 2.09797 2.09193 2.09328 2.18377 2.02449 2.07492 2.07508 2.11408 2.09402 2.08431 2.05964 2.13924 2.09527 2.08744 2.10046 1.30450 -2.85473 -0.80739 -3.13960 0.01616 -0.00087 -3.14101 -0.00127 -3.14093 -2.36530 0.80292 1.87736 -1.23761 -0.27123 2.89699 -1.07267 3.12165 1.02891 1.02462 -1.06424 3.12621 -3.10533 1.08900 -1.00374 0.04219 -3.10777 -3.12484 0.00838 3.11255 -0.05335 -0.00367 3.11362 -3.12672 0.01179 0.00169 3.14020 3.12329 -0.02345 -0.00361 3.13284 0.00064 3.14075 -3.13798 0.00214 -3.14070 -0.00222 -0.00226 3.13622 3.13949 -0.00134 -0.00071 -3.14153 3.12822 -0.00825 -0.00501 -3.14148 -0.00407 3.13366 -3.12094 0.01679 0.00357 -3.13999 -3.13309 0.00653 0.00092 3.14111 -3.13752 0.00267 -3.14130 -0.00065 -0.00051 3.14014 -0.00320 -3.13893 3.13316 -0.00257 0.00761 -3.13989 -3.13012 0.00557 3.14123 0.00056 0.00102 -3.13965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.000477 0.000134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.092665e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 20 11 5 7 10 18 6 9 22 11 12 8 13 10 14 23 24 25 15 16 17 26 18 27 19 28 20 29 21 30 21 31 32 20 33 34 1.8249 1.4194 1.4941 1.3943 1.3922 1.3465 1.5242 1.5337 1.1059 1.4086 1.4178 1.4421 1.4013 1.4475 1.4293 1.1035 1.1038 1.103 1.4322 1.4031 1.4112 1.0954 1.4301 1.0918 1.3975 1.0935 1.391 1.0926 1.4128 1.0937 1.4157 1.0947 1.0967 1.4251 1.0935 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 5 10 3 3 3 6 6 9 5 5 11 3 3 8 7 7 10 5 5 5 23 23 24 4 4 8 2 2 6 6 6 17 7 7 18 8 8 19 10 10 20 11 11 21 12 12 21 4 4 13 14 14 20 1 1 15 16 16 17 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 18 6 9 22 9 22 22 11 12 12 8 13 13 10 14 14 23 24 25 24 25 25 8 15 15 6 16 16 17 26 26 18 27 27 19 28 28 20 29 29 21 30 30 21 31 31 13 32 32 20 33 33 15 19 19 17 34 34 118.9164 116.5795 110.4171 104.8569 108.5657 112.7332 110.274 109.798 121.6899 121.4831 116.8105 115.1099 125.6637 119.2215 117.4043 122.9861 119.6094 110.7269 109.8613 110.2333 108.3808 108.7754 108.813 123.1954 117.7404 119.0642 118.0516 118.0139 123.9329 121.0029 118.6305 120.3519 118.4771 122.7258 118.7965 120.65 119.0234 120.3264 119.2145 118.1395 122.646 117.9971 119.9922 122.0099 120.204 119.8586 119.9371 125.1219 115.9949 118.8832 118.8934 121.1279 119.9786 119.4219 118.0098 122.5684 120.0502 119.6003 120.3486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 7 5 5 18 18 10 10 3 3 9 9 22 22 3 3 3 6 6 6 22 22 22 5 5 12 12 5 5 11 11 3 3 13 13 3 3 8 8 7 7 14 14 7 7 10 10 4 4 8 8 2 2 6 6 6 6 26 26 7 7 27 27 8 8 28 28 10 10 29 29 11 11 30 30 12 12 31 31 14 14 33 3 3 3 3 3 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 5 5 5 7 7 10 10 18 18 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 6 9 22 8 13 8 15 13 32 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 2 16 2 16 17 26 17 26 10 14 10 14 18 27 18 27 4 15 4 15 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 4 32 4 32 20 33 20 33 1 19 1 19 17 34 17 34 16 34 16 34 1 15 1 74.7333 -163.5749 -46.2681 -179.882 0.9315 -0.0502 -179.965 -0.0741 -179.9603 -135.5101 46.0144 107.5793 -70.8962 -15.5316 165.9929 -61.4613 178.858 58.9525 58.7019 -60.9789 179.1156 -177.9224 62.3968 -57.5087 2.419 -178.0636 -179.0376 0.4798 178.3365 -3.0554 -0.2102 178.398 -179.1471 0.6759 0.0956 179.9186 178.9485 -1.3469 -0.2074 179.4971 0.0381 179.9518 -179.7912 0.1226 -179.9487 -0.1261 -0.1294 179.6932 179.8775 -0.0786 -0.0409 -179.997 179.2308 -0.4752 -0.2869 -179.9929 -0.2321 179.5455 -178.8163 0.9613 0.2068 -179.9101 -179.5096 0.3736 0.0527 179.972 -179.7676 0.1517 -179.9845 -0.037 -0.0305 179.9171 -0.1824 -179.8478 179.5173 -0.1481 0.4346 -179.9025 -179.3428 0.32 179.9802 0.032 0.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.63940319999983 AuxInfo=1/0/N:9,17,21,12,16,19,14,13,18,15,5,20,6,8,11,10,7,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:34ClFON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s3;s7;s5;s4s8;s2s6;s6;s7;s8;s10;s11;s12;s4s13;s14;s1s15s19;s16s17;s5;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.760835 0.000000 6.744089 3.787695 0.000000 5.073913 5.727614 4.146667 0.000000 7.728270 2.826105 1.425136 4.948718 0.000000 7.805252 2.373745 2.394121 5.940494 1.510276 0.000000 5.910976 4.075970 1.364546 2.782464 2.378133 3.411841 0.000000 4.509765 4.535432 2.414149 2.409828 3.476936 4.108269 1.401489 0.000000 9.096302 3.948252 2.408797 5.916968 1.524656 2.517018 3.421638 4.707353 0.000000 4.010521 5.358078 3.677237 1.346389 4.636372 5.368220 2.411523 1.410647 5.806718 0.000000 7.821329 1.340212 3.438176 6.236082 2.502274 1.385764 4.110090 4.577014 3.589646 5.664042 0.000000 8.224848 3.642265 2.976060 6.877761 2.498454 1.385712 4.202629 4.796551 3.045773 6.167455 2.416093 0.000000 6.698191 4.556995 2.361857 2.414300 2.943961 4.270137 1.387345 2.417586 3.599692 2.763690 4.882088 5.208727 0.000000 3.990279 4.736904 2.851880 3.683337 3.894478 4.043002 2.449846 1.405241 5.206564 2.442735 4.476106 4.428044 3.712178 0.000000 2.704896 6.194678 4.816360 2.372866 5.798434 6.305051 3.674699 2.403252 7.059401 1.392189 6.468696 7.005633 4.155748 2.775252 0.000000 8.260852 2.363772 4.602460 7.404498 3.783480 2.400046 5.326420 5.596895 4.746586 6.693565 1.394939 2.789868 6.214859 5.203296 7.312357 0.000000 8.643877 4.130054 4.268315 7.952451 3.780954 2.400015 5.398148 5.777809 4.349857 7.124601 2.789867 1.394939 6.474606 5.162008 7.791369 2.416093 0.000000 6.292292 5.350185 3.608386 1.352721 4.232727 5.455375 2.366518 2.730431 4.954982 2.316233 5.874378 6.447090 1.380196 4.135287 3.598213 7.169974 7.646251 0.000000 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2.567229 1.417812 3.645705 4.618795 3.241589 5.677138 2.407435 0.000000 6.842316 3.759889 2.487182 2.464471 2.938689 3.287294 1.401340 2.452862 4.390335 2.793160 3.718299 4.042487 0.000000 4.096492 6.751331 2.812711 3.781551 4.305846 5.047780 2.523313 1.429343 4.893236 2.486551 6.249674 5.000858 3.781710 0.000000 2.785494 7.935094 4.875804 2.417813 6.232042 6.754468 3.780371 2.482113 7.231650 1.432219 7.609878 6.817779 4.225357 2.849526 0.000000 10.771538 2.419591 4.862717 6.829610 3.874336 2.481781 5.146820 6.406366 4.761634 7.112812 1.403110 2.833122 4.723130 7.231396 8.436033 0.000000 9.607882 4.199760 4.330006 6.743116 3.865696 2.462260 4.807193 5.719574 4.522154 6.605118 2.780408 1.411173 4.974232 6.156172 7.707834 2.450167 0.000000 6.407120 4.875655 3.754758 1.346462 4.366505 4.617312 2.433080 2.787222 5.799709 2.329978 4.900891 5.229742 1.430062 4.214557 3.632131 5.715971 5.993605 0.000000 2.793510 8.102207 4.210038 4.248905 5.703332 6.401423 3.792630 2.456145 6.239300 2.857537 7.588283 6.243892 4.908100 1.397499 2.469740 8.507718 7.304784 5.027800 0.000000 1.824914 8.596398 5.042290 3.687419 6.510060 7.121779 4.255823 2.814785 7.268446 2.435302 8.161321 7.030751 5.056804 2.430702 1.390961 9.021275 7.987016 4.765001 1.425056 0.000000 10.601104 3.704313 5.115850 7.149211 4.377500 2.853690 5.453252 6.527113 5.150597 7.270371 2.413664 2.450662 5.269113 7.181155 8.474013 1.412788 1.415705 6.215753 8.372096 8.934026 0.000000 8.634831 2.411750 2.123100 5.075988 1.105917 2.171293 2.678051 4.051421 2.173552 5.040901 2.669344 3.461715 2.707578 4.796058 6.384978 4.069202 4.627306 4.080448 6.166596 6.824881 4.869775 0.000000 8.849534 4.579354 2.655285 6.910710 2.183590 2.801906 4.038345 4.901721 1.103533 6.301347 3.988639 2.983819 4.920984 4.786290 7.334339 5.008627 4.228702 6.299326 6.065274 7.210451 5.095432 3.095031 0.000000 10.065258 3.569516 3.378417 7.349342 2.172792 2.806561 4.589885 5.758667 1.103817 7.029222 3.444068 3.616030 5.051507 5.979701 8.233572 4.569024 4.695047 6.475375 7.335369 8.336922 5.092538 2.524472 1.790085 0.000000 8.752438 4.525951 2.626221 6.605227 2.176928 3.496849 3.855470 4.750735 1.103004 6.072079 4.472271 4.229278 4.634579 4.765717 7.134008 5.757045 5.562464 5.969694 6.042658 7.096091 6.210311 2.497975 1.793861 1.794514 0.000000 8.032347 4.586296 2.709867 5.932795 2.760183 2.167608 3.516082 4.224751 3.185669 5.403574 3.401105 1.095428 4.264044 4.314934 6.400433 3.928367 2.180281 5.419672 5.494838 6.413323 3.445150 3.805096 2.647488 3.799953 4.040188 0.000000 7.930118 2.736412 2.812770 3.419361 2.669378 2.832974 2.193189 3.464947 4.160859 3.882218 2.914577 3.854243 1.091805 4.706037 5.313959 3.958808 4.692387 2.177457 5.913592 6.137656 4.739246 2.205495 4.823637 4.604223 4.527453 4.325951 0.000000 4.959583 6.566859 2.469454 4.671051 3.873686 4.691086 2.756671 2.180666 4.161795 3.472855 6.005021 4.587524 4.146452 1.093479 3.942980 7.020463 5.824213 4.875735 2.166076 3.429685 6.932525 4.519118 3.915472 5.263713 4.019147 3.786302 4.903976 0.000000 2.953699 8.582583 5.835774 2.609408 7.125144 7.580804 4.639880 3.463111 8.205483 2.172760 8.318842 7.672859 4.833779 3.941932 1.092554 9.079831 8.473087 3.949104 3.470847 2.183585 9.145765 7.189993 8.356292 9.175969 8.116618 7.330517 5.889068 5.035338 0.000000 11.641448 2.634369 5.784659 7.415299 4.729417 3.458846 5.971741 7.260808 5.609633 7.856680 2.167769 3.926414 5.354704 8.179838 9.205154 1.093729 3.454358 6.226251 9.452461 9.887953 2.197803 4.729615 5.957509 5.290575 6.562149 5.021557 4.478189 8.018097 9.775696 0.000000 9.679127 5.294357 4.999800 7.289056 4.740215 3.450011 5.466942 6.178227 5.270554 7.042653 3.875048 2.174368 5.763252 6.449768 8.006778 3.441122 1.094671 6.690126 7.472145 8.172789 2.179291 5.591013 4.786390 5.506212 6.284041 2.509751 5.615419 6.103822 8.769305 4.362989 0.000000 7.274916 4.923232 4.657270 2.076082 5.027219 5.131257 3.422182 3.883896 6.503168 3.313533 5.121963 5.834392 2.182412 5.310868 4.491866 5.806966 6.443115 1.096696 6.090020 5.721771 6.435181 4.589708 7.083697 7.052386 6.716631 6.182396 2.485727 5.960594 4.606031 6.133916 7.188431 0.000000 2.905348 8.900560 4.875977 5.341606 6.339992 7.064149 4.693025 3.454569 6.658078 3.950699 8.329828 6.797662 5.897978 2.174538 3.448390 9.242130 7.857700 6.104031 1.093473 2.187171 9.020916 6.889930 6.352778 7.761128 6.406370 5.931736 6.863177 2.514908 4.362942 10.229355 7.929150 7.173512 0.000000 11.374981 4.588572 6.178682 7.948904 5.472200 3.948431 6.455091 7.466848 6.208208 8.125606 3.409255 3.443844 6.212090 8.117632 9.282887 2.173095 2.183761 7.042661 9.250844 9.761966 1.094741 5.943638 6.101981 6.097954 7.279805 4.352080 5.685089 7.897707 9.899697 2.533400 2.515136 7.177632 9.887781 0.000000 0.6112602 0.1292441 0.1245497 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= 239 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10541 LenP2D= 33859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1343.91907214379 -1343.99604558179 -0.076973438003 -1344.17252457432 -0.176478992533 -1343.64059096687 0.531933607456 -1344.17653462596 -0.535943659096 -1344.23936077166 -0.062826145697 -1344.24005491321 -0.000694141547 -1344.24008537438 -0.000030461169 -1344.24009819051 -0.000012816136 -1344.24016278731 -0.000064596797 -1344.24016325910 -0.000000471789 -1344.24016314758 0.000000111521 -1344.24016355896 -0.000000411384 -1344.24016358315 -0.000000024185 -1344.24016358487 -0.000000001725 -1344.24016358501 -0.000000000143 -1344.24016358499 0.000000000023 -1344.24016358 17 1.340263409050e+03 -6.545603267465e+03 2.166442314504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454275553. IVT= 201618 IEndB= 201618 NGot= 2818572288 MDV= 2371649676 LenX= 2371649676 LenY= 2371589699 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99692236e+00 -7.51235311e-02 -5.15919240e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029016036 0.033179467 0.004197782 0.021484349 -0.021673769 0.040302813 0.006160070 0.022035768 -0.029696845 0.015210377 -0.033098726 0.015129628 -0.030810125 -0.014835660 0.017420283 0.019654529 -0.029319006 -0.002215449 -0.002267981 -0.022767788 0.003362664 -0.018631682 0.010354144 -0.013352263 -0.000833531 -0.005748782 -0.005780067 -0.003795176 0.002443524 -0.003550061 -0.026633455 0.031493399 -0.031653773 -0.008625464 0.011275590 -0.010414120 -0.014350446 -0.003082509 -0.004281524 -0.002588551 0.018493649 -0.005501940 0.027958339 0.024774381 0.005908443 -0.001764795 0.006261736 0.016395960 -0.004968126 0.004656752 -0.013330232 0.034905868 0.000991147 0.014945914 -0.025003951 0.006680748 -0.012293322 -0.003399049 -0.040003223 0.008515033 -0.004592139 0.007046844 0.002128058 0.006099338 -0.000050185 0.004304986 -0.002630069 0.003737563 -0.004768912 -0.004732801 0.000008940 0.003260147 0.003802222 -0.005750052 0.001426158 0.003058196 -0.004968296 -0.003487150 -0.005267762 -0.003685913 -0.001699818 -0.004927923 -0.003143578 -0.001307895 0.002273444 -0.002940682 0.001644859 0.000007647 0.001702279 0.006459754 -0.002766163 0.002788732 -0.004892896 0.002007693 -0.007245605 0.002416497 0.000102232 0.005492676 -0.001291368 -0.003151151 0.004896434 0.001698653 0.040302813 0.014559902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1344.27826848884 -1344.27828816160 -0.000019672760 -1344.27828807505 0.000000086548 -1344.27828823912 -0.000000164067 -1344.27828826496 -0.000000025847 -1344.27828827122 -0.000000006252 -1344.27828827149 -0.000000000278 -1344.27828827158 -0.000000000085 -1344.27828827159 -0.000000000010 -1344.27828827 9 1.338653360449e+03 -6.453024981614e+03 2.121149103952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454275553. IVT= 201618 IEndB= 201618 NGot= 2818572288 MDV= 2371649676 LenX= 2371649676 LenY= 2371589699 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702248 -24.292524 -18.814398 -13.996529 -10.007179 -9.989248 -9.989243 -9.971616 -9.952364 -9.944767 -9.943019 -9.935168 -9.934842 -9.932800 -9.932247 -9.929005 -9.925437 -9.923306 -9.918461 -9.918066 -9.908768 -9.181267 -7.007005 -6.993372 -6.992919 -1.118799 -0.990803 -0.868757 -0.810874 -0.807047 -0.766463 -0.749146 -0.724287 -0.700527 -0.691713 -0.682435 -0.676364 -0.607583 -0.591461 -0.583699 -0.571520 -0.559714 -0.537068 -0.502941 -0.496388 -0.482786 -0.469926 -0.461571 -0.446136 -0.429951 -0.423497 -0.422232 -0.411395 -0.409478 -0.398455 -0.393561 -0.387154 -0.384023 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0.14060 0.26099 0.00310 1.17437 0.81401 0.75299 0.55392 0.91833 0.78238 0.91443 0.13135 0.19729 0.11833 1.17436 0.81399 0.75381 0.53616 0.91365 0.79233 0.91572 0.17490 0.17764 0.03347 1.17434 0.81411 0.75072 0.54958 0.83539 0.90902 0.88790 0.19822 0.04599 0.19316 1.17440 0.81415 0.75380 0.53355 0.81753 0.93421 0.85809 0.13490 0.15436 0.06671 1.17444 0.81410 0.76907 0.51436 0.85780 0.77111 0.94724 0.16360 0.20221 0.16692 1.17438 0.81408 0.75240 0.53436 0.88733 0.80309 0.92596 -0.01636 0.21042 0.14737 1.17452 0.81397 0.75155 0.65238 0.77794 0.81239 0.93900 -0.01542 0.19822 -0.01348 1.17443 0.81415 0.75734 0.53199 0.82570 0.90684 0.86657 0.18633 0.04681 0.08868 0.51381 0.23384 0.50912 0.25979 0.50738 0.26084 0.50837 0.25103 0.51276 0.22694 0.51314 0.23108 0.51192 0.22158 0.50704 0.20542 0.50889 0.23176 0.51458 0.25032 0.51627 0.24369 0.51162 0.23185 0.51431 0.24645 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.056286 -0.207910 -0.293073 -0.033675 -0.171530 0.321928 0.367407 0.198900 -0.710556 -0.011223 0.127235 -0.321536 -0.318549 -0.357398 -0.286016 -0.358429 -0.241711 -0.380845 -0.233024 -0.091061 -0.198831 0.252346 0.231082 0.231788 0.240601 0.260308 0.255785 0.266491 0.287537 0.259342 0.235093 0.240043 0.256526 0.239240 0.00000 -2.30319107e+00 1.03022014e-01 -4.94576168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8541 0.2619 -1.2571 5.9933 -136.5630 -126.6641 -122.2145 -6.9449 -3.8303 1.7183 -8.0825 1.8164 6.2661 -6.9449 -3.8303 1.7183 -223.5724 17.3166 36.8447 -58.8708 16.2278 48.0608 -62.7778 4.2047 10.3542 -10.1694 -8655.8470 -1236.2056 -1621.1422 -758.7531 695.8049 -659.4715 206.6583 652.9864 135.6249 -1614.9234 -1631.2998 -485.7182 157.0675 279.6051 -190.5999 0 -1344.2782883 4.407E-9 8.754E-6 -6.0091288,1.35046,4.6586687,-5.1633348,-2.8477707,1.2775445 C01 [X(C17H13Cl1F1N1O1)] -2.3031911 0.103022 -0.4945762 @ 0.000002554 0.000002297 -0.000003925 0.000000833 -0.000021072 0.000010631 -0.000030069 -0.000014553 0.000006530 -0.000000324 0.000009147 -0.000018302 0.000033649 0.000018745 -0.000000594 -0.000011096 -0.000006613 0.000015590 0.000013408 0.000001913 0.000001745 0.000012805 0.000001531 0.000015367 -0.000004343 -0.000006515 0.000008487 -0.000008286 -0.000005079 0.000007288 0.000010220 0.000032760 -0.000021798 0.000000447 0.000001700 -0.000006956 -0.000007270 0.000004115 -0.000012562 -0.000006741 -0.000002617 0.000000001 0.000006160 0.000006586 -0.000003575 -0.000002183 0.000000707 0.000002398 0.000003414 -0.000005073 -0.000004663 -0.000008755 0.000005074 0.000004127 0.000007244 0.000000328 0.000000812 -0.000014428 -0.000003679 0.000001150 -0.000003624 -0.000005375 0.000000448 0.000000371 -0.000005328 0.000003850 0.000001245 -0.000005370 -0.000001969 0.000004050 -0.000003867 0.000000931 0.000002327 -0.000003617 0.000003564 -0.000002526 -0.000001757 0.000000538 0.000001989 0.000000281 0.000003941 0.000002581 -0.000002066 -0.000002015 -0.000002492 0.000003244 -0.000000746 0.000000655 0.000002319 -0.000001330 -0.000002298 -0.000001965 -0.000003974 0.000001777 0.000004978 0.000000830 -0.000001318 -0.000002448 -0.000000257 0.000000024 0.000001270 -0.000005558 288.63940319999983 AuxInfo=1/0/N:9,17,21,12,16,19,14,13,18,15,5,20,6,8,11,10,7,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:34ClFON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s3;s7;s5;s4s8;s2s6;s6;s7;s8;s10;s11;s12;s4s13;s14;s1s15s19;s16s17;s5;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000164193 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13ClFNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.63940319999983 0 1 AuxInfo=1/0/N:9,17,21,12,16,19,14,13,18,15,5,20,6,8,11,10,7,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:34ClFON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s3;s7;s5;s4s8;s2s6;s6;s7;s8;s10;s11;s12;s4s13;s14;s1s15s19;s16s17;s5;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32008.inp" -scrdir="/scratch/" chk=000164193-Freq.chk nprocshared=8 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 000164193 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000039 0.087491 0.029269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.401508e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.9442164872 244 568 244 78 78 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.63940319999983 AuxInfo=1/0/N:9,17,21,12,16,19,14,13,18,15,5,20,6,8,11,10,7,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:34ClFON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s3;s7;s5;s4s8;s2s6;s6;s7;s8;s10;s11;s12;s4s13;s14;s1s15s19;s16s17;s5;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.417524 0.000000 6.823729 4.107012 0.000000 5.199044 6.141432 4.267019 0.000000 8.304701 2.877623 1.494095 5.215218 0.000000 8.905052 2.424731 2.478806 5.558559 1.524223 0.000000 6.080715 4.364684 1.394279 2.875839 2.488154 3.146733 0.000000 4.639435 5.798136 2.393775 2.498083 3.778466 4.425229 1.442099 0.000000 8.979927 3.831972 2.399940 6.539319 1.533714 2.546038 3.703966 4.760984 0.000000 4.120949 6.511919 3.712154 1.392231 4.956636 5.458295 2.469134 1.447539 6.087102 0.000000 9.959299 1.419444 3.681027 6.040800 2.561829 1.408556 4.062522 5.422902 3.552923 6.240995 0.000000 8.717502 3.703330 2.971906 5.956105 2.567230 1.417812 3.645705 4.618796 3.241589 5.677139 2.407434 0.000000 6.842316 3.759889 2.487182 2.464471 2.938689 3.287294 1.401340 2.452862 4.390336 2.793160 3.718299 4.042488 0.000000 4.096492 6.751331 2.812710 3.781551 4.305846 5.047780 2.523313 1.429343 4.893235 2.486551 6.249673 5.000858 3.781710 0.000000 2.785494 7.935094 4.875804 2.417813 6.232043 6.754469 3.780372 2.482113 7.231650 1.432219 7.609878 6.817780 4.225358 2.849526 0.000000 10.771538 2.419591 4.862717 6.829610 3.874336 2.481781 5.146820 6.406367 4.761635 7.112812 1.403110 2.833122 4.723131 7.231395 8.436033 0.000000 9.607882 4.199760 4.330007 6.743116 3.865697 2.462260 4.807193 5.719574 4.522154 6.605119 2.780408 1.411173 4.974232 6.156172 7.707834 2.450167 0.000000 6.407120 4.875655 3.754757 1.346463 4.366505 4.617312 2.433080 2.787223 5.799710 2.329978 4.900891 5.229742 1.430062 4.214556 3.632131 5.715971 5.993605 0.000000 2.793510 8.102207 4.210037 4.248905 5.703332 6.401423 3.792630 2.456144 6.239300 2.857537 7.588282 6.243892 4.908100 1.397499 2.469739 8.507718 7.304784 5.027800 0.000000 1.824914 8.596398 5.042290 3.687418 6.510060 7.121780 4.255823 2.814785 7.268446 2.435302 8.161320 7.030751 5.056803 2.430703 1.390961 9.021275 7.987016 4.765000 1.425056 0.000000 10.601104 3.704314 5.115850 7.149211 4.377500 2.853691 5.453252 6.527114 5.150597 7.270371 2.413664 2.450661 5.269113 7.181155 8.474014 1.412788 1.415705 6.215754 8.372096 8.934026 0.000000 8.634830 2.411751 2.123100 5.075988 1.105917 2.171292 2.678050 4.051421 2.173552 5.040901 2.669344 3.461715 2.707578 4.796057 6.384978 4.069202 4.627306 4.080448 6.166596 6.824881 4.869775 0.000000 8.849534 4.579355 2.655286 6.910710 2.183590 2.801906 4.038345 4.901722 1.103532 6.301348 3.988639 2.983820 4.920985 4.786290 7.334339 5.008627 4.228703 6.299326 6.065274 7.210451 5.095432 3.095030 0.000000 10.065258 3.569516 3.378418 7.349343 2.172792 2.806561 4.589885 5.758667 1.103818 7.029223 3.444069 3.616031 5.051508 5.979701 8.233572 4.569024 4.695047 6.475375 7.335369 8.336922 5.092538 2.524472 1.790085 0.000000 8.752438 4.525951 2.626222 6.605227 2.176928 3.496849 3.855470 4.750735 1.103004 6.072080 4.472272 4.229278 4.634579 4.765716 7.134008 5.757045 5.562465 5.969694 6.042658 7.096091 6.210311 2.497975 1.793861 1.794515 0.000000 8.032346 4.586297 2.709867 5.932795 2.760184 2.167609 3.516083 4.224751 3.185669 5.403574 3.401105 1.095428 4.264045 4.314934 6.400433 3.928368 2.180281 5.419672 5.494838 6.413323 3.445150 3.805096 2.647488 3.799953 4.040188 0.000000 7.930117 2.736413 2.812770 3.419361 2.669379 2.832974 2.193189 3.464947 4.160860 3.882218 2.914577 3.854244 1.091805 4.706036 5.313959 3.958808 4.692387 2.177457 5.913592 6.137656 4.739246 2.205496 4.823638 4.604224 4.527454 4.325952 0.000000 4.959583 6.566860 2.469454 4.671051 3.873687 4.691086 2.756671 2.180666 4.161796 3.472856 6.005021 4.587524 4.146452 1.093478 3.942980 7.020463 5.824213 4.875735 2.166076 3.429685 6.932525 4.519117 3.915473 5.263714 4.019147 3.786302 4.903976 0.000000 2.953699 8.582583 5.835773 2.609407 7.125144 7.580804 4.639880 3.463111 8.205483 2.172759 8.318841 7.672859 4.833778 3.941932 1.092554 9.079831 8.473086 3.949104 3.470847 2.183585 9.145765 7.189993 8.356292 9.175970 8.116618 7.330517 5.889067 5.035338 0.000000 11.641448 2.634369 5.784659 7.415300 4.729416 3.458846 5.971741 7.260808 5.609633 7.856680 2.167769 3.926414 5.354704 8.179838 9.205155 1.093729 3.454358 6.226251 9.452460 9.887953 2.197803 4.729615 5.957509 5.290575 6.562149 5.021557 4.478189 8.018097 9.775696 0.000000 9.679127 5.294357 4.999800 7.289057 4.740214 3.450011 5.466942 6.178227 5.270554 7.042654 3.875047 2.174367 5.763253 6.449768 8.006778 3.441122 1.094671 6.690126 7.472145 8.172789 2.179291 5.591012 4.786390 5.506212 6.284041 2.509750 5.615419 6.103822 8.769305 4.362989 0.000000 7.274916 4.923232 4.657270 2.076082 5.027219 5.131257 3.422182 3.883896 6.503169 3.313534 5.121963 5.834392 2.182412 5.310868 4.491866 5.806966 6.443114 1.096696 6.090019 5.721771 6.435181 4.589708 7.083697 7.052387 6.716631 6.182396 2.485726 5.960594 4.606031 6.133916 7.188431 0.000000 2.905348 8.900560 4.875976 5.341606 6.339992 7.064149 4.693025 3.454569 6.658078 3.950699 8.329828 6.797661 5.897978 2.174538 3.448390 9.242130 7.857699 6.104031 1.093473 2.187172 9.020916 6.889929 6.352778 7.761127 6.406370 5.931736 6.863177 2.514908 4.362942 10.229355 7.929150 7.173512 0.000000 11.374981 4.588572 6.178682 7.948904 5.472200 3.948432 6.455091 7.466848 6.208208 8.125607 3.409254 3.443843 6.212090 8.117632 9.282887 2.173094 2.183761 7.042660 9.250844 9.761966 1.094741 5.943638 6.101982 6.097954 7.279805 4.352080 5.685089 7.897707 9.899696 2.533400 2.515136 7.177632 9.887781 0.000000 C17H13ClFNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.63940319999983 AuxInfo=1/0/N:9,17,21,12,16,19,14,13,18,15,5,20,6,8,11,10,7,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:34ClFON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s3;s7;s5;s4s8;s2s6;s6;s7;s8;s10;s11;s12;s4s13;s14;s1s15s19;s16s17;s5;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6112602 0.1292441 0.1245497 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= 12246 NPrTT= 62607 LenC2= 10541 LenP2D= 33859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 229 229 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1343.99614674153 -1344.05161508848 -0.055468346947 -1344.21058116410 -0.158966075626 -1344.22248156117 -0.011900397073 -1344.27356370130 -0.051082140124 -1344.27756608632 -0.004002385018 -1344.27807093247 -0.000504846156 -1344.27812540850 -0.000054476024 -1344.27813247075 -0.000007062251 -1344.27829965207 -0.000167181323 -1344.27830003812 -0.000000386047 -1344.27829997572 0.000000062396 -1344.27830031376 -0.000000338041 -1344.27830032809 -0.000000014330 -1344.27830033048 -0.000000002392 -1344.27830033056 -0.000000000072 -1344.27830033061 -0.000000000053 -1344.27830033063 -0.000000000018 -1344.27830033 18 1.338652952881e+03 -6.453023691903e+03 2.121148222205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274977. IVT= 201042 IEndB= 201042 NGot= 2818572288 MDV= 2371650252 LenX= 2371650252 LenY= 2371590275 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084179. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.72D+02 1.21D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.59D+02 2.01D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 9.35D-01 1.58D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 8.36D-04 4.08D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.46D-07 3.51D-05. 17 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.91D-11 4.72D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.37D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.111 29.892 190.336 -9.063 -1.481 141.522 493.014 87.352 428.615 -38.897 -11.087 261.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2326.400S Mon Sep 4 17:58:06 2017 -100.70227 -24.29253 -18.81440 -13.99654 -10.00718 -9.98926 -9.98925 -9.97163 -9.95238 -9.94477 -9.94304 -9.93516 -9.93484 -9.93279 -9.93226 -9.92900 -9.92545 -9.92333 -9.91848 -9.91808 -9.90877 -9.18128 -7.00702 -6.99339 -6.99294 -1.11880 -0.99081 -0.86877 -0.81087 -0.80706 -0.76647 -0.74915 -0.72429 -0.70053 -0.69172 -0.68244 -0.67637 -0.60758 -0.59147 -0.58370 -0.57152 -0.55972 -0.53707 -0.50294 -0.49639 -0.48280 -0.46994 -0.46157 -0.44614 -0.42996 -0.42350 -0.42224 -0.41139 -0.40948 -0.39846 -0.39357 -0.38716 -0.38403 -0.37663 -0.36498 -0.35948 -0.35530 -0.34858 -0.34005 -0.33418 -0.33324 -0.32729 -0.32579 -0.31093 -0.29860 -0.28332 -0.26807 -0.25235 -0.24817 -0.24183 -0.22735 -0.20768 -0.20731 -0.08530 -0.07036 -0.05743 -0.05623 -0.02236 -0.01423 0.01971 0.03217 0.03960 0.07072 0.08820 0.09581 0.10505 0.11087 0.11269 0.11687 0.12301 0.12541 0.12921 0.14005 0.14467 0.15154 0.15419 0.16007 0.16517 0.16865 0.17397 0.18865 0.19341 0.20227 0.21603 0.22142 0.22847 0.23527 0.23723 0.24077 0.24531 0.25169 0.25640 0.26819 0.27224 0.27656 0.29049 0.29932 0.30331 0.31749 0.31884 0.32380 0.33201 0.33493 0.33858 0.34009 0.34374 0.34940 0.35180 0.35288 0.36015 0.36243 0.36931 0.38084 0.38654 0.38909 0.39329 0.39849 0.40531 0.40747 0.41832 0.41964 0.42442 0.43262 0.44063 0.45103 0.46344 0.47358 0.48465 0.49682 0.50918 0.51431 0.52065 0.53540 0.54025 0.55347 0.55614 0.56178 0.59331 0.60440 0.61484 0.61736 0.63015 0.64253 0.64544 0.66421 0.67423 0.69588 0.69851 0.70321 0.71566 0.73799 0.74797 0.77445 0.79322 0.81155 0.84301 0.85502 0.87073 0.88509 0.88770 0.90580 0.91812 0.93567 0.95303 0.96054 0.96497 0.97792 0.98089 0.99103 0.99700 1.03466 1.04601 1.06290 1.08213 1.08980 1.09866 1.11986 1.12291 1.13749 1.15379 1.18542 1.19934 1.21900 1.25430 1.26150 1.28931 1.30997 1.33031 1.41142 1.43787 1.45771 1.49239 1.82665 1.94737 5.87567 5.90938 5.91134 8.80880 22.24680 22.28268 22.45878 22.49650 22.52639 22.53205 22.56675 22.56811 22.60062 22.62235 22.64196 22.64572 22.66950 22.69693 22.72464 22.75153 22.77407 31.55043 41.56398 52.98255 217.71043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.056322 -0.207898 -0.293142 -0.033519 -0.171471 0.322078 0.367424 0.198960 -0.710654 -0.011537 0.127202 -0.321543 -0.318607 -0.357285 -0.286057 -0.358440 -0.241700 -0.380953 -0.233003 -0.090961 -0.198833 0.252357 0.231104 0.231809 0.240610 0.260242 0.255868 0.266519 0.287554 0.259308 0.235075 0.240056 0.256533 0.239226 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 O N C C C C C C C C C C C C C C C C C -0.056322 -0.207898 -0.293142 -0.033519 0.080886 0.322078 0.367424 0.198960 -0.007131 -0.011537 0.127202 -0.061300 -0.062739 -0.090766 0.001497 -0.099132 -0.006625 -0.140896 0.023530 -0.090961 0.040393 0.00000 2.08748281e+00 -1.07997973e+00 1.86011817e-01 2.83110506e+02 2.98915438e+01 1.90335635e+02 -9.06260127e+00 -1.48136989e+00 1.41522260e+02 -3.2059 -0.0015 -0.0012 -0.0010 4.5949 11.0131 19.2065 26.5243 39.2393 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 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|A|A|A 19.1669 26.1630 39.2330 76.8438 99.7747 118.3341 143.8044 161.4000 185.4116 215.1046 230.5934 235.1987 255.8073 265.6509 288.7369 337.5104 366.3853 388.6919 427.8610 454.9742 475.0283 501.3225 502.3461 513.0002 529.2102 559.1484 578.2027 600.5433 617.8432 635.9062 638.1176 725.7436 732.1782 739.9087 767.0833 773.7542 793.6659 814.6831 826.0679 831.1071 847.4812 863.9897 894.2815 894.6811 946.7751 950.7186 969.5484 987.5198 997.9294 1032.7037 1048.6528 1056.4447 1058.5172 1074.0472 1093.7046 1127.4619 1153.3054 1165.6231 1170.5951 1208.3197 1217.2557 1239.7728 1250.3894 1275.5192 1322.1273 1331.0236 1335.1205 1353.7388 1390.2206 1390.7426 1395.4048 1426.5306 1431.7393 1440.4082 1461.7633 1469.7931 1477.8261 1493.9146 1551.0700 1571.7174 1589.5813 1612.5834 1623.6558 2998.0870 3025.0613 3101.7385 3105.4793 3125.6837 3139.0757 3150.7274 3159.3692 3166.2033 3179.6258 3180.6828 3183.9843 3184.1883 7.8085 6.6485 6.0099 6.2704 5.4806 4.7639 4.8503 4.6669 4.3209 3.5941 4.5346 1.3249 5.2741 5.4142 5.6467 7.6054 4.2482 5.8820 3.0975 5.5274 3.4246 4.4785 5.1363 6.1615 5.1403 4.2700 6.6825 5.1115 6.2520 6.4355 3.5679 5.1616 3.5601 4.2549 1.2608 2.5480 5.4047 4.9551 1.3570 1.7546 5.5462 1.3974 5.0998 1.5191 1.4220 1.3751 1.3251 1.3378 2.0129 2.0575 3.5845 1.8541 2.1796 2.2728 2.8007 2.3508 1.3856 1.6566 1.1848 2.2560 2.2999 1.4554 2.5249 1.7282 1.3487 4.2655 1.4323 2.2450 3.2357 1.5502 2.6325 4.0670 2.6894 2.2961 1.1078 1.1670 1.9367 4.1960 8.4237 6.4733 6.4232 7.7104 7.5877 1.0352 1.0856 1.0998 1.1011 1.0905 1.0864 1.0908 1.0877 1.0955 1.0973 1.0995 1.0940 1.0937 0.0017 0.0027 0.0055 0.0218 0.0321 0.0393 0.0591 0.0716 0.0875 0.0980 0.1421 0.0432 0.2033 0.2251 0.2774 0.5104 0.3360 0.5236 0.3341 0.6741 0.4553 0.6632 0.7637 0.9554 0.8482 0.7866 1.3163 1.0862 1.4061 1.5333 0.8560 1.6018 1.1245 1.3725 0.4371 0.8988 2.0058 1.9377 0.5456 0.7141 2.3470 0.6146 2.4030 0.7164 0.7510 0.7323 0.7339 0.7687 1.1811 1.2929 2.3225 1.2192 1.4389 1.5447 1.9739 1.7607 1.0858 1.3262 0.9566 1.9406 2.0078 1.3180 2.3259 1.6566 1.3890 4.4524 1.5043 2.4240 3.6845 1.7666 3.0201 4.8762 3.2482 2.8068 1.3947 1.4854 2.4920 5.5174 11.9403 9.4216 9.5624 11.8133 11.7854 5.4821 5.8530 6.2342 6.2567 6.2772 6.3071 6.3797 6.3967 6.4704 6.5360 6.5538 6.5342 6.5338 0.0644 1.3258 0.0255 0.2657 0.3922 0.7677 2.0335 0.7696 4.2151 0.1049 0.1413 0.1598 3.9698 1.9258 0.7439 3.4824 3.6795 2.7854 9.7739 4.3485 12.1099 8.5220 2.2079 6.5177 0.5538 4.8237 9.5705 3.6466 0.4901 14.9744 9.4321 17.3717 7.0532 2.5748 88.3448 1.5900 13.5259 6.4456 49.7039 33.4531 112.9814 0.0600 25.9807 23.8987 0.8903 5.7754 0.9052 1.2565 17.1151 13.5305 55.9488 12.4383 114.5889 38.2291 79.9015 4.9879 18.4140 16.9117 5.7563 16.2426 13.5156 16.3903 141.9815 21.8702 24.2165 32.3734 5.9928 22.0762 22.5329 65.9615 11.2711 70.3436 4.1901 21.9410 0.3422 29.2900 22.4581 72.0530 86.7395 103.4585 13.6834 84.7712 9.3214 13.6120 7.3934 16.1298 28.3777 22.0625 0.7145 7.8587 0.0177 11.9465 3.6704 7.7537 2.4948 5.5645 17 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.11 0.00 0.19 -0.08 0.10 0.15 0.02 0.00 -0.16 0.04 0.01 -0.12 0.04 -0.01 -0.07 -0.04 -0.03 -0.02 0.03 0.01 -0.15 0.04 0.01 -0.09 0.06 -0.01 -0.06 0.05 0.01 -0.07 -0.10 0.03 0.10 -0.07 -0.10 -0.06 0.02 0.01 -0.19 0.05 0.01 -0.03 0.07 0.01 0.01 -0.19 0.03 0.16 -0.16 -0.10 0.00 0.03 0.01 -0.18 0.07 0.00 0.05 0.08 0.00 0.07 -0.22 -0.04 0.11 0.10 -0.01 -0.06 0.01 -0.02 -0.08 0.08 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