Gaussian 09 GINC-KIMIK2025 CBGUSER 000044336 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 251.06649999999985 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,17,16,14,3,4,5,15,12,13,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:31ClClCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s5;s1s12;s12;s2s14;s13;s15s16;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8107.inp" -scrdir="/scratch/" chk=000044336.chk nprocshared=4 mem=7GB #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 000044336 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 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 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 (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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 13 15 4 6 7 18 8 9 10 11 12 19 20 21 22 23 24 10 25 11 26 27 28 13 14 16 15 29 17 17 30 31 1.7296 1.7211 1.4914 1.5405 1.5404 1.0986 1.395 1.395 1.3948 1.395 1.4469 1.0953 1.0955 1.0957 1.0956 1.0953 1.0954 1.3948 1.0865 1.3949 1.0868 1.0875 1.0874 1.397 1.3968 1.395 1.3949 1.0888 1.3947 1.3948 1.0871 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 3 3 8 10 10 11 3 3 3 19 19 20 3 3 3 22 22 23 4 4 10 4 4 11 5 5 8 5 5 9 5 5 13 1 1 12 12 12 15 2 2 14 13 13 17 15 15 16 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 18 7 18 18 8 9 9 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 10 25 25 11 26 26 8 27 27 9 28 28 13 14 14 12 16 16 15 29 29 14 17 17 17 30 30 16 31 31 112.4782 112.4846 108.8278 109.8176 106.4338 106.4321 120.0183 119.9873 119.9944 120.0048 120.0114 119.9838 111.9627 110.5083 110.7923 107.7157 107.8309 107.8724 110.7926 110.5046 111.9583 107.8839 107.8322 107.7114 120.0078 121.2319 118.7603 119.998 120.9541 119.0479 119.9965 120.9321 119.0714 119.9985 120.9366 119.065 121.9486 118.3336 119.7179 121.8556 118.0159 120.1285 120.1413 120.1883 119.6703 120.0374 119.9567 120.0058 120.0063 120.9479 119.0458 120.0002 120.804 119.1959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 18 18 4 4 4 7 7 7 18 18 18 4 4 4 6 6 6 18 18 18 3 3 9 9 3 3 8 8 11 11 12 12 10 10 12 12 10 10 11 11 4 4 25 25 4 4 26 26 5 5 14 14 5 5 13 13 1 1 12 12 12 12 29 29 2 2 14 14 13 13 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 25 10 25 11 26 11 26 8 27 8 27 9 28 9 28 13 14 13 14 5 27 5 27 5 28 5 28 1 16 1 16 15 29 15 29 17 30 17 30 2 17 2 17 16 31 16 31 15 31 15 31 62.3087 -117.6756 -62.3262 117.6894 179.9904 0.006 -65.3006 174.6233 55.1169 60.7886 -59.2875 -178.794 175.6097 55.5336 -63.9728 -55.1227 -174.6413 65.2935 178.7918 59.2732 -60.7919 63.9696 -55.549 -175.6141 -179.9786 0.0087 0.0058 179.9931 179.9789 -0.0074 -0.0055 -179.9918 0.0046 -179.9743 -179.9725 0.0486 -0.0043 179.9896 179.9728 -0.0332 -90.0131 90.004 90.0098 -89.9731 -0.0054 179.974 -179.993 -0.0137 0.0047 -179.9894 179.9914 -0.0027 -0.0032 -179.9942 179.9794 -0.0116 179.9852 -0.0067 0.0019 -179.9899 -179.9786 0.0146 0.0127 -179.9941 -179.9931 0.0066 -0.0012 179.9985 179.9942 -0.0027 -0.0055 179.9977 -0.0041 179.9928 -179.9975 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 47368 LenC2= 8293 LenP2D= 26593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00277 0.00712 0.00840 0.01635 0.01926 0.01998 0.02111 0.02139 0.02148 0.02150 0.02152 0.02155 0.02155 0.02156 0.02156 0.02158 0.02158 0.02158 0.02170 0.02225 0.02735 0.04012 0.04385 0.05397 0.05407 0.05461 0.05481 0.05804 0.13850 0.15010 0.15795 0.15971 0.15981 0.15998 0.16000 0.16000 0.16005 0.16016 0.16069 0.16144 0.16209 0.16331 0.16827 0.18230 0.21668 0.21962 0.22369 0.23408 0.23750 0.24350 0.24899 0.24975 0.25135 0.26569 0.28208 0.28563 0.29028 0.31347 0.33004 0.33802 0.33884 0.34155 0.34168 0.34198 0.34205 0.34321 0.34453 0.35006 0.35136 0.35164 0.35202 0.35214 0.35236 0.35721 0.42087 0.42319 0.42646 0.43545 0.45320 0.45780 0.46181 0.46399 0.46422 0.46675 0.47400 0.53581 RFO step: Lambda=-8.48971524D-08. 1 2 3 0.00213999 0.00000201 0.00000000 0.00000232 0.00000197 0.00000197 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 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 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 3.45521 3.44620 2.89231 2.93354 2.93366 2.09540 2.68376 2.67780 2.68549 2.68254 2.82070 2.08990 2.08983 2.08765 2.08775 2.08975 2.09005 2.66131 2.07209 2.66672 2.07293 2.06799 2.07186 2.68572 2.69483 2.66324 2.65264 2.06679 2.65987 2.66733 2.06643 2.06554 1.94566 1.94665 1.87654 1.93427 1.87869 1.87848 2.11708 2.11158 2.05452 2.06073 2.12981 2.09182 1.93777 1.92922 1.94145 1.88121 1.88107 1.89103 1.94167 1.92883 1.93848 1.89089 1.88153 1.88033 2.11798 2.08964 2.07556 2.11597 2.08286 2.08433 2.10774 2.08781 2.08754 2.10938 2.08532 2.08808 2.18369 2.06742 2.03207 2.11570 2.02771 2.13888 2.10958 2.07466 2.09853 2.07574 2.07765 2.12977 2.09620 2.09134 2.09559 2.05982 2.11553 2.10783 1.08739 -2.05304 -1.08504 2.05772 -3.14057 0.00219 -1.09608 3.10027 0.99867 1.08329 -1.00355 -3.10515 3.13317 1.04633 -1.05526 -0.99049 -3.09178 1.10547 3.11388 1.01259 -1.07334 1.06387 -1.03742 -3.12336 -3.13443 0.01118 0.00603 -3.13153 3.13996 0.00480 -0.00051 -3.13567 -0.00479 3.12156 -3.10258 0.02377 0.01028 3.12119 3.10905 -0.06322 -0.84772 2.29798 2.33844 -0.79904 -0.00339 -3.12974 3.13421 0.00786 -0.00776 -3.11863 3.12740 0.01653 -0.05199 3.13693 3.08557 -0.00870 -3.14000 -0.02923 0.00534 3.11611 -3.09325 0.03630 0.00325 3.13279 3.13636 0.00346 0.02601 -3.10689 3.14123 0.00450 -0.00906 3.13739 0.00571 -3.14073 -3.12381 0.01295 0.00002 -0.00002 -0.00007 0.00005 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00019 0.00002 -0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00003 -0.00022 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00006 -0.00002 0.00003 0.00002 0.00000 0.00004 0.00000 0.00000 0.00003 0.00005 0.00016 -0.00011 -0.00007 -0.00007 -0.00004 0.00007 -0.00003 0.00002 0.00011 -0.00013 0.00001 -0.00004 -0.00005 0.00003 0.00001 0.00005 -0.00006 -0.00005 0.00004 0.00005 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00005 0.00004 0.00012 -0.00014 0.00003 0.00009 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00042 0.00032 0.00051 0.00040 0.00046 0.00035 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 -0.00019 -0.00022 -0.00021 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00018 0.00018 0.00016 -0.00004 -0.00002 0.00006 0.00008 0.00005 -0.00003 -0.00005 -0.00014 -0.00017 -0.00020 0.00015 0.00012 0.00017 0.00022 -0.00014 -0.00009 0.00183 0.00214 0.00215 0.00247 0.00005 0.00008 0.00003 0.00006 -0.00007 -0.00011 0.00002 -0.00003 -0.00018 0.00015 -0.00048 -0.00016 -0.00012 -0.00008 0.00018 0.00021 0.00033 0.00026 0.00001 -0.00006 -0.00002 -0.00005 -0.00006 -0.00009 -0.00013 -0.00001 -0.00010 0.00002 0.00012 0.00000 0.00019 0.00007 0.00008 -0.00006 -0.00015 0.00019 0.00011 -0.00003 0.00006 -0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00008 0.00002 -0.00006 0.00002 -0.00003 -0.00002 0.00003 -0.00004 -0.00008 0.00006 -0.00001 -0.00011 0.00005 -0.00002 0.00000 -0.00008 0.00020 0.00002 -0.00003 -0.00003 -0.00008 -0.00005 0.00004 0.00001 -0.00001 0.00017 -0.00016 -0.00015 -0.00003 0.00010 0.00008 0.00003 -0.00003 0.00010 -0.00006 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00005 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00007 -0.00004 -0.00003 -0.00004 -0.00001 0.00005 0.00001 0.00005 -0.00007 0.00001 0.00002 -0.00002 -0.00005 0.00009 -0.00004 0.00005 -0.00003 -0.00002 0.00091 0.00140 0.00087 0.00136 0.00084 0.00133 0.00001 0.00003 0.00002 0.00018 0.00020 0.00019 0.00005 0.00007 0.00006 0.00003 0.00001 0.00009 0.00002 0.00000 0.00008 0.00012 0.00011 0.00018 0.00046 0.00042 -0.00002 -0.00006 -0.00034 -0.00022 0.00014 0.00026 0.00024 0.00007 0.00016 -0.00001 -0.00012 -0.00030 -0.00003 -0.00022 0.00040 0.00002 0.00031 -0.00006 -0.00017 0.00000 -0.00013 0.00004 -0.00007 0.00011 -0.00019 -0.00001 -0.00008 -0.00020 0.00029 0.00017 0.00022 0.00010 -0.00012 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-0.00016 0.00002 0.00001 0.00006 0.00002 0.00001 0.00005 0.00030 0.00029 0.00033 0.00041 0.00040 0.00004 0.00003 -0.00029 -0.00025 0.00009 0.00012 0.00007 -0.00013 0.00032 0.00012 0.00006 -0.00008 -0.00017 -0.00031 0.00222 0.00216 0.00247 0.00241 -0.00012 0.00008 -0.00011 0.00010 -0.00014 0.00000 -0.00017 -0.00004 -0.00026 -0.00004 -0.00020 0.00002 0.00010 0.00003 0.00005 -0.00003 0.00016 0.00017 -0.00004 -0.00004 -0.00020 -0.00009 -0.00013 -0.00002 0.00018 -0.00002 0.00007 -0.00013 0.00000 0.00020 -0.00001 0.00019 3.45536 3.44609 2.89198 2.93375 2.93376 2.09539 2.68385 2.67778 2.68550 2.68255 2.82052 2.08988 2.08981 2.08767 2.08777 2.08972 2.09003 2.66123 2.07209 2.66667 2.07295 2.06795 2.07186 2.68579 2.69472 2.66314 2.65273 2.06679 2.65976 2.66742 2.06640 2.06555 1.94561 1.94690 1.87673 1.93412 1.87860 1.87834 2.11699 2.11169 2.05450 2.06074 2.13009 2.09152 1.93763 1.92915 1.94151 1.88133 1.88111 1.89105 1.94170 1.92872 1.93853 1.89093 1.88152 1.88032 2.11804 2.08954 2.07560 2.11594 2.08282 2.08441 2.10768 2.08786 2.08755 2.10942 2.08523 2.08812 2.18387 2.06724 2.03206 2.11574 2.02763 2.13891 2.10960 2.07471 2.09846 2.07576 2.07768 2.12971 2.09614 2.09146 2.09553 2.05990 2.11549 2.10779 1.08872 -2.05133 -1.08367 2.05947 -3.13927 0.00387 -1.09609 3.10025 0.99865 1.08346 -1.00339 -3.10499 3.13303 1.04619 -1.05542 -0.99047 -3.09177 1.10552 3.11390 1.01260 -1.07329 1.06417 -1.03713 -3.12302 -3.13402 0.01158 0.00608 -3.13151 3.13968 0.00455 -0.00042 -3.13555 -0.00472 3.12142 -3.10226 0.02389 0.01033 3.12112 3.10888 -0.06352 -0.84550 2.30014 2.34091 -0.79664 -0.00351 -3.12966 3.13411 0.00796 -0.00789 -3.11863 3.12723 0.01649 -0.05225 3.13689 3.08537 -0.00868 -3.13990 -0.02921 0.00539 3.11609 -3.09308 0.03646 0.00321 3.13275 3.13616 0.00337 0.02589 -3.10690 3.14141 0.00448 -0.00900 3.13726 0.00570 -3.14053 -3.12381 0.01314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000015 0.009227 0.002140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.678086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 13 15 4 6 7 18 8 9 10 11 12 19 20 21 22 23 24 10 25 11 26 27 28 13 14 16 15 29 17 17 30 31 1.8284 1.8237 1.5305 1.5524 1.5524 1.1088 1.4202 1.417 1.4211 1.4195 1.4927 1.1059 1.1059 1.1047 1.1048 1.1058 1.106 1.4083 1.0965 1.4112 1.0969 1.0943 1.0964 1.4212 1.426 1.4093 1.4037 1.0937 1.4075 1.4115 1.0935 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 6 6 7 3 3 8 10 10 11 3 3 3 19 19 20 3 3 3 22 22 23 4 4 10 4 4 11 5 5 8 5 5 9 5 5 13 1 1 12 12 12 15 2 2 14 13 13 17 15 15 16 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 18 7 18 18 8 9 9 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 10 25 25 11 26 26 8 27 27 9 28 28 13 14 14 12 16 16 15 29 29 14 17 17 17 30 30 16 31 31 111.4783 111.5348 107.518 110.8252 107.6411 107.629 121.2996 120.9848 117.7155 118.071 122.0291 119.8525 111.0258 110.5362 111.2371 107.7856 107.7775 108.348 111.2493 110.5139 111.0667 108.3398 107.8039 107.7348 121.3516 119.7275 118.9206 121.2361 119.3394 119.4235 120.7643 119.6229 119.6071 120.8586 119.4801 119.6381 125.1161 118.4547 116.4288 121.2204 116.1792 122.5489 120.8698 118.8694 120.2372 118.9309 119.0403 122.0269 120.1034 119.8248 120.0682 118.0192 121.2107 120.7695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 18 18 4 4 4 7 7 7 18 18 18 4 4 4 6 6 6 18 18 18 3 3 9 9 3 3 8 8 11 11 12 12 10 10 12 12 10 10 11 11 4 4 25 25 4 4 26 26 5 5 14 14 5 5 13 13 1 1 12 12 12 12 29 29 2 2 14 14 13 13 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 25 10 25 11 26 11 26 8 27 8 27 9 28 9 28 13 14 13 14 5 27 5 27 5 28 5 28 1 16 1 16 15 29 15 29 17 30 17 30 2 17 2 17 16 31 16 31 15 31 15 62.3029 -117.6305 -62.1681 117.8985 -179.9412 0.1254 -62.8008 177.6321 57.2197 62.0677 -57.4993 -177.9118 179.5175 59.9505 -60.462 -56.751 -177.1461 63.3385 178.4124 58.0174 -61.498 60.9552 -59.4399 -178.9552 -179.5898 0.6408 0.3457 -179.4237 179.9067 0.2752 -0.0291 -179.6606 -0.2744 178.8521 -177.7645 1.3621 0.5887 178.8313 178.1353 -3.6221 -48.5709 131.6646 133.9827 -45.7818 -0.1941 -179.3208 179.5771 0.4504 -0.4443 -178.6841 179.1869 0.947 -2.9786 179.7329 176.7901 -0.4983 -179.909 -1.675 0.3062 178.5402 -177.23 2.0796 0.1862 179.4957 179.7002 0.1985 1.4903 -178.0114 179.9795 0.258 -0.5193 179.7592 0.3269 -179.9503 -178.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.06649999999985 AuxInfo=1/0/N:6,7,8,9,10,11,17,16,14,3,4,5,15,12,13,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:31ClClCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s5;s1s12;s12;s2s14;s13;s15s16;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.239681 0.000000 6.327147 9.040215 0.000000 5.024255 7.635485 1.491383 0.000000 3.084921 5.140992 4.281185 2.789802 0.000000 6.498027 10.063063 1.540506 2.520750 5.073804 0.000000 7.485334 9.338268 1.540438 2.520788 5.074290 2.520945 0.000000 4.616442 7.094770 2.500359 1.394982 2.415853 3.099328 3.099563 0.000000 4.616351 7.094181 2.499959 1.394969 2.416091 3.577527 3.577663 2.416100 0.000000 3.667289 5.865339 3.782042 2.416121 1.394831 4.393189 4.393656 1.394805 2.789915 0.000000 3.667040 5.864487 3.781792 2.416076 1.394978 4.742703 4.743081 2.789751 1.394904 2.416104 0.000000 2.737421 4.003416 5.728095 4.236712 1.446910 6.475462 6.475821 3.739665 3.739661 2.461298 2.461084 0.000000 1.729588 4.510862 6.575265 5.115419 2.486821 7.087867 7.497923 4.601244 4.601155 3.343774 3.343478 1.396980 0.000000 4.025891 2.703954 6.508000 5.051304 2.441949 7.440158 7.011528 4.541784 4.541545 3.294354 3.293848 1.396829 2.416063 0.000000 4.518752 1.721051 7.888563 6.421240 3.728337 8.774178 8.400572 5.865212 5.864797 4.553716 4.553022 2.419466 2.789811 1.394943 0.000000 2.684087 3.999525 7.944203 6.471846 3.757898 8.477593 8.810614 5.911377 5.911162 4.589569 4.589136 2.419526 1.395042 2.789667 2.415765 0.000000 3.989751 2.702631 8.520933 7.029647 4.240223 9.232653 9.208718 6.446555 6.446184 5.083442 5.082816 2.793790 2.416173 2.415935 1.394656 1.394826 0.000000 6.729144 9.435167 1.098581 2.118634 4.750795 2.130166 2.130085 3.394542 2.548710 4.534694 3.941655 6.170674 7.001690 6.934623 8.303676 8.359849 8.935818 0.000000 6.459617 9.998139 2.198842 2.848369 5.117521 1.095284 2.794264 2.907727 4.100136 4.182396 5.084181 6.457303 7.038220 7.411709 8.712815 8.397459 9.148985 3.064049 0.000000 7.548411 11.066884 2.180750 3.462636 6.120819 1.095469 2.760379 4.124290 4.439497 5.454032 5.696166 7.537146 8.166822 8.468188 9.817467 9.558826 10.305911 2.436185 1.769156 0.000000 5.930964 10.097951 2.184534 2.753565 4.977836 1.095732 3.482653 3.380579 3.512218 4.475072 4.575349 6.311136 6.738369 7.413781 8.693604 8.125414 9.005950 2.496229 1.770667 1.771284 0.000000 7.675750 8.819832 2.184405 2.753634 4.978739 3.482578 1.095634 3.380959 3.512493 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3.729904 3.742436 4.575827 4.589683 4.340703 0.000000 2.839621 6.580064 4.740567 3.450869 2.180476 5.174365 5.172967 2.168798 3.906634 1.094332 3.431236 2.771625 3.025061 3.964607 4.975238 4.280252 5.132830 5.576662 4.705051 6.222493 5.316324 5.306222 6.223843 4.710444 2.479245 5.003557 0.000000 4.879799 5.034927 4.738463 3.451224 2.179214 5.701104 5.715035 3.905961 2.173400 3.432454 1.096382 2.724320 3.941352 2.827422 4.056562 4.912347 4.975459 4.678717 6.092286 6.635543 5.441839 5.463856 6.644430 6.113126 5.002369 2.492290 4.342778 0.000000 5.011291 2.910638 6.314490 4.911376 2.688970 7.430385 6.844399 4.827804 4.013293 3.881614 2.792341 2.176195 3.415406 1.093697 2.170907 3.908989 3.444646 6.471391 7.586486 8.400909 7.401113 6.353505 7.883031 6.998482 5.791699 4.555918 4.356159 2.477516 0.000000 2.845678 4.968194 8.974599 7.484864 4.755541 9.363623 9.735909 6.653673 7.109013 5.282306 5.845164 3.463332 2.171380 3.908960 3.414447 1.093506 2.175938 9.503474 9.062428 10.469160 9.074051 9.715825 10.805413 9.469296 7.232570 7.970913 4.850249 5.879387 5.002418 0.000000 4.939089 2.934274 9.863865 8.334776 5.466121 10.584094 10.512957 7.734848 7.661750 6.359981 6.266494 3.975046 3.439176 3.450316 2.184115 2.183022 1.093037 10.225318 10.453193 11.670864 10.365167 10.233768 11.605484 10.386958 8.479813 8.365543 6.145942 5.972348 4.347103 2.518589 0.000000 0.6578132 0.1775374 0.1464187 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= 204 204 206 206 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 47368 LenC2= 8228 LenP2D= 26236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.46D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1498.80634796708 -1498.90919288567 -0.102844918594 -1499.12596600186 -0.216773116185 -1499.12833254787 -0.002366546016 -1499.13437267239 -0.006040124520 -1499.13461497309 -0.000242300696 -1499.13464244880 -0.000027475716 -1499.13464836597 -0.000005917167 -1499.13470155631 -0.000053190341 -1499.13470185660 -0.000000300283 -1499.13470165856 0.000000198038 -1499.13470211556 -0.000000457001 -1499.13470213024 -0.000000014680 -1499.13470213072 -0.000000000483 -1499.13470213084 -0.000000000120 -1499.13470213082 0.000000000020 -1499.13470213 16 1.494647651136e+03 -6.167474304061e+03 1.855347729336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.49597542e-01 2.49380742e-02 2.61915078e-02 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 17 17 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 1 0.022323319 0.034164446 0.000164692 -0.024305978 -0.038836932 -0.000124228 0.021008695 -0.001294380 -0.001038715 0.012095430 -0.000674702 0.001782325 0.008348285 0.001309616 0.001391361 -0.000582102 0.002827839 0.001857903 -0.001015549 -0.002560602 0.001777233 -0.005035355 -0.000101553 -0.009163031 -0.003774734 0.000173292 0.006955162 0.004564546 -0.000908267 -0.011968495 0.000872633 -0.000232224 0.011422628 -0.007313327 -0.000868028 -0.000234911 -0.020648307 -0.017820055 -0.000456471 -0.004701014 -0.010216404 0.000039328 0.015860177 0.025274721 0.000059321 -0.007713868 0.005425176 -0.000441797 -0.012384784 0.002670352 -0.000587637 -0.000132395 0.000153328 0.007004820 -0.001804389 -0.000266952 -0.006600924 0.006739039 -0.000681855 0.000489646 -0.001907110 0.005784439 0.001821328 -0.002637007 -0.005545983 0.002130994 0.006834401 -0.000202966 0.000491776 -0.001742630 0.000226912 -0.006555425 0.005194058 -0.000417923 -0.004184261 0.005248359 -0.000284353 0.004532749 -0.005129452 0.000486962 -0.003702558 -0.005460435 0.000640712 0.003295426 0.003462038 -0.002113876 0.000201581 -0.000995366 0.004980959 -0.000167424 -0.005267178 -0.001091701 -0.000192400 0.038836932 0.009010944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1499.15406669748 -1499.15411082952 -0.000044132043 -1499.15411060237 0.000000227153 -1499.15411104828 -0.000000445911 -1499.15411107599 -0.000000027712 -1499.15411108250 -0.000000006514 -1499.15411108279 -0.000000000288 -1499.15411108282 -0.000000000022 -1499.15411108282 -0.000000000007 -1499.15411108 9 1.493450600552e+03 -6.107983852164e+03 1.826251893815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709407 -100.708791 -9.978239 -9.977701 -9.946757 -9.934711 -9.933906 -9.931560 -9.925252 -9.916689 -9.912606 -9.912050 -9.910825 -9.908099 -9.906968 -9.886802 -9.886272 -9.188404 -9.187838 -7.014218 -7.013647 -7.000411 -7.000067 -6.999969 -6.999367 -0.831124 -0.798466 -0.786158 -0.754487 -0.737184 -0.709034 -0.679869 -0.669813 -0.654782 -0.616223 -0.588378 -0.565673 -0.554177 -0.532777 -0.509521 -0.478210 -0.452262 -0.449172 -0.427319 -0.416097 -0.407025 -0.396244 -0.393010 -0.383766 -0.377144 -0.369335 -0.366167 -0.362804 -0.342640 -0.340495 -0.334170 -0.324856 -0.319280 -0.311787 -0.300170 -0.290233 -0.285328 -0.276047 -0.275087 -0.271916 -0.256605 -0.229894 -0.226282 -0.210835 -0.073443 -0.059095 -0.042043 -0.030297 -0.020976 -0.018276 0.071617 0.083675 0.090362 0.096673 0.108709 0.109736 0.114725 0.126718 0.134215 0.142442 0.144595 0.149526 0.158189 0.163932 0.168986 0.176162 0.185245 0.189252 0.191746 0.198520 0.207957 0.210817 0.216036 0.220025 0.236426 0.244520 0.261664 0.265080 0.274824 0.278470 0.283767 0.297726 0.302930 0.312832 0.318581 0.326423 0.330338 0.342812 0.346785 0.354256 0.355095 0.357163 0.363561 0.373285 0.374257 0.378985 0.386019 0.394737 0.397966 0.402595 0.409873 0.418867 0.422516 0.430728 0.436840 0.446206 0.454388 0.466690 0.469700 0.490242 0.498052 0.512080 0.523456 0.534157 0.556200 0.563428 0.576726 0.592988 0.602282 0.611527 0.626563 0.635198 0.644397 0.664490 0.682451 0.689687 0.709074 0.724746 0.737528 0.746156 0.776531 0.796450 0.827649 0.841274 0.865752 0.880911 0.902135 0.934550 0.936202 0.949165 0.976310 0.986641 0.993987 1.010463 1.028170 1.048675 1.066423 1.082267 1.091940 1.109074 1.110104 1.126923 1.144151 1.158005 1.183754 1.195876 1.214198 1.233096 1.242038 1.292420 1.366391 1.402103 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0.18432 0.76250 0.01166 0.21988 -0.98295 0.29738 -0.19413 -0.45667 -0.20485 -0.39770 -0.35750 -1.49071 -0.34058 -0.06202 -0.03041 -0.20050 1.05239 0.28912 -0.53989 0.13002 0.40564 -0.20999 -0.13293 -0.48868 -0.06883 0.01293 -1.04692 -1.36151 -0.16364 -2.44615 0.72068 -0.13891 1.84157 -1.47951 0.42786 1.20298 -2.37865 -0.13485 -0.00499 -0.00542 -0.06411 0.01825 -0.11565 -0.04058 -0.30909 0.00241 -0.07681 0.09619 -0.08215 -0.03145 -0.08072 -0.02798 -0.03468 -0.00087 0.03986 0.04881 0.03214 0.08698 0.02210 -0.05470 -0.00316 -0.06429 -0.00378 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97479 1.00986 1.08972 0.92837 1.79920 1.78864 1.79961 0.22737 0.22854 0.22791 0.88026 0.74242 0.87941 0.87618 0.69984 0.92057 0.74383 1.22402 0.97464 1.01028 1.08840 0.92964 1.79759 1.79060 1.79931 0.22767 0.22836 0.22800 0.85807 0.76742 0.87504 0.85996 0.73808 0.91534 1.17432 0.81409 0.72220 0.61120 0.85230 0.85867 0.90769 0.07454 0.05033 0.17241 1.17444 0.81395 0.75846 0.40762 0.90828 0.75517 0.90371 -0.15110 0.16368 -0.28698 1.17433 0.81391 0.75075 0.44858 0.88751 0.80532 0.91504 -0.13442 0.22185 -0.21821 1.17427 0.81433 0.72636 0.69146 0.90537 0.87450 0.91829 0.20318 0.15240 0.23063 1.17427 0.81433 0.72645 0.69085 0.91293 0.89098 0.89405 0.21634 0.18571 0.18563 1.17437 0.81399 0.74977 0.55532 0.92237 0.77575 0.92056 0.10820 0.23829 0.14320 1.17439 0.81401 0.74996 0.56510 0.91861 0.77621 0.91894 0.12517 0.25496 0.17164 1.17439 0.81395 0.75185 0.56752 0.92197 0.76414 0.92241 0.07492 0.23453 0.16655 1.17439 0.81398 0.75111 0.56417 0.92763 0.76810 0.91540 0.10422 0.24088 0.13544 1.17436 0.81382 0.75455 0.43013 0.91997 0.87231 0.80477 -0.12239 -0.24105 0.11878 1.17448 0.81382 0.73883 0.74944 0.90334 0.79774 0.83185 0.11227 0.02983 0.21726 1.17436 0.81395 0.75060 0.55353 0.90571 0.90551 0.81001 0.00048 0.20823 0.23029 1.17449 0.81395 0.74779 0.65757 0.90390 0.80801 0.82444 -0.02227 0.01724 0.18793 1.17438 0.81406 0.75451 0.51588 0.90174 0.90734 0.80538 -0.02790 0.14962 0.21043 1.17438 0.81410 0.75365 0.53230 0.95040 0.86657 0.80009 0.16208 0.00774 0.17127 0.51792 0.27254 0.51136 0.27664 0.51085 0.27592 0.51072 0.26050 0.51081 0.26156 0.51084 0.27514 0.51134 0.27754 0.51659 0.25221 0.51615 0.24945 0.51554 0.23141 0.51601 0.23835 0.51050 0.20875 0.51058 0.22902 0.51051 0.22622 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 Cl Cl 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 H -0.040543 -0.056284 -0.237757 0.552774 0.335338 -0.690794 -0.691545 -0.401824 -0.468981 -0.392237 -0.395306 0.474753 -0.368867 -0.352669 -0.113052 -0.205444 -0.232579 0.209540 0.211995 0.213225 0.228784 0.227631 0.214016 0.211117 0.231201 0.234397 0.253049 0.245642 0.280746 0.260402 0.263271 0.00000 5.89355354e-01 -6.27964025e-03 -4.59584526e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4980 -0.0160 -0.1168 1.5026 -102.6657 -120.0209 -111.8193 -7.0495 3.5275 -1.7324 8.8362 -8.5189 -0.3173 -7.0495 3.5275 -1.7324 94.1949 -7.1621 7.2906 32.2667 31.4011 -15.6071 43.5692 -2.3435 2.8490 -3.4844 -7008.8006 -1439.0929 -673.5570 -291.6419 278.1807 -99.4784 287.7014 162.9842 281.4236 -1515.7207 -1371.8580 -358.0278 81.0660 67.4088 -31.9224 0 -1499.1541111 4.144E-9 2.841E-5 6.5695237,-6.3336039,-0.2359198,-5.2410973,2.6226317,-1.2880105 C01 [X(C15H14Cl2)] 0.5893554 -0.0062796 -0.0459585 @ 0.000026105 0.000005301 -0.000014280 0.000010790 0.000020227 -0.000009516 -0.000117758 -0.000024215 0.000017673 0.000076422 -0.000021434 0.000053268 -0.000014111 0.000010909 -0.000025128 0.000034080 0.000050676 -0.000016520 0.000031703 -0.000004246 -0.000022785 -0.000046148 -0.000001552 -0.000030937 -0.000005273 0.000019494 -0.000002982 0.000016588 0.000013270 -0.000003235 -0.000017252 -0.000008617 0.000003695 0.000007027 -0.000034494 0.000038045 -0.000057091 -0.000028371 -0.000005181 0.000096005 0.000033836 -0.000011770 -0.000087888 0.000007272 -0.000004014 0.000045235 0.000058928 -0.000035162 0.000029661 -0.000051974 0.000039175 0.000006249 -0.000007270 -0.000012714 -0.000008142 -0.000014491 0.000004679 -0.000006464 -0.000004605 0.000007866 0.000002524 0.000006254 0.000002114 -0.000001283 -0.000010031 0.000003127 -0.000008461 0.000000001 0.000006783 0.000002382 -0.000007637 0.000010516 0.000005085 -0.000010910 0.000001887 0.000006199 0.000004017 0.000003773 -0.000002838 0.000002766 0.000002704 -0.000010126 0.000004174 -0.000006945 -0.000005878 0.000003414 0.000009879 -0.000005622 -0.000009983 0.000001896 -0.000001720 -0.000000709 -0.000005910 251.06649999999985 AuxInfo=1/0/N:6,7,8,9,10,11,17,16,14,3,4,5,15,12,13,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:31ClClCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s5;s1s12;s12;s2s14;s13;s15s16;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000044336 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.06649999999985 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,17,16,14,3,4,5,15,12,13,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:31ClClCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s5;s1s12;s12;s2s14;s13;s15s16;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9090.inp" -scrdir="/scratch/" chk=000044336-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 000044336 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 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 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 (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| 0.000150 0.000047 0.103895 0.030245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.206831e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.1272580590 214 488 214 69 69 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 31 31 31 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 0 251.06649999999985 AuxInfo=1/0/N:6,7,8,9,10,11,17,16,14,3,4,5,15,12,13,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:31ClClCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s5;s1s12;s12;s2s14;s13;s15s16;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428320 0.000000 6.688108 9.221831 0.000000 5.335121 7.796498 1.530547 0.000000 3.246508 5.285119 4.404658 2.874124 0.000000 6.797499 10.293073 1.552364 2.548002 5.176017 0.000000 7.550482 9.715082 1.552425 2.548910 5.183914 2.556052 0.000000 4.399088 7.571029 2.572542 1.420182 2.459723 3.158623 3.158628 0.000000 5.315024 6.875121 2.565856 1.417028 2.462001 3.631855 3.634702 2.428329 0.000000 3.250097 6.423859 3.872124 2.466055 1.421099 4.464238 4.469624 1.408302 2.812425 0.000000 4.414807 5.577715 3.868926 2.464402 1.419537 4.814851 4.818473 2.809769 1.411166 2.435807 0.000000 2.838458 4.130229 5.896580 4.366097 1.492652 6.633372 6.624369 3.837847 3.822216 2.549019 2.520421 0.000000 1.828417 4.603276 6.840589 5.335106 2.586210 7.337315 7.614041 4.582414 4.962421 3.215081 3.735806 1.421223 0.000000 4.133387 2.787983 6.664721 5.173485 2.507987 7.611451 7.282275 4.857607 4.390946 3.686728 3.036727 1.426043 2.420250 0.000000 4.604970 1.823651 8.059646 6.558966 3.808070 8.964827 8.663050 6.160642 5.772884 4.899865 4.395098 2.461339 2.779677 1.403719 0.000000 2.757353 4.099406 8.216599 6.699383 3.877236 8.744714 8.953291 5.959115 6.231142 4.571002 4.918562 2.482205 1.409325 2.815607 2.416624 0.000000 4.090912 2.792654 8.772430 7.242941 4.373293 9.495410 9.437072 6.654077 6.590238 5.287962 5.202914 2.882015 2.444169 2.459104 1.407541 1.411489 0.000000 7.339700 9.361569 1.108840 2.143313 4.853743 2.163946 2.163841 3.453697 2.598589 4.609363 4.008310 6.313109 7.353886 6.934961 8.331949 8.694273 9.144412 0.000000 6.402275 10.392172 2.205638 2.836897 5.164172 1.105927 2.832512 2.917985 4.111506 4.199524 5.106926 6.563171 7.118974 7.653731 8.963634 8.523158 9.376007 3.096111 0.000000 7.887900 11.287261 2.199385 3.507426 6.241114 1.105891 2.788241 4.186780 4.527687 5.531163 5.797430 7.710765 8.440889 8.644153 10.012118 9.847911 10.580569 2.504973 1.786963 0.000000 6.488543 10.197831 2.207417 2.795642 5.093558 1.104738 3.524802 3.458454 3.571636 4.566233 4.657099 6.487340 7.108309 7.509395 8.824095 8.497533 9.290068 2.518253 1.785939 1.792374 0.000000 7.779783 9.168819 2.207666 2.793404 5.101414 3.525055 1.104793 3.452011 3.574274 4.568248 4.659645 6.465320 7.584352 6.921249 8.285139 8.855439 9.181105 2.521575 3.851772 3.803248 4.383571 0.000000 8.549485 10.758393 2.199123 3.507702 6.247264 2.792013 1.105850 4.188819 4.527354 5.536958 5.798283 7.702518 8.683836 8.353142 9.740372 10.034509 10.527425 2.501120 3.170336 2.567200 3.803548 1.792292 0.000000 7.232971 9.805565 2.206271 2.842988 5.180209 2.828544 1.106005 2.924212 4.120107 4.212762 5.117749 6.561916 7.422771 7.321809 8.658403 8.753504 9.323157 3.096418 2.655960 3.157535 3.850890 1.786346 1.786414 0.000000 4.846097 8.464049 2.781897 2.182570 3.443964 3.038628 3.028530 1.096500 3.427679 2.163139 3.906125 4.710089 5.282712 5.776726 7.024590 6.636424 7.421843 3.837068 2.457900 3.962393 3.548047 3.526381 3.958874 2.449357 0.000000 6.273846 7.335133 2.765457 2.175897 3.449461 3.860361 3.867289 3.426045 1.096950 3.909312 2.171546 4.691084 5.865989 5.072145 6.415775 7.071559 7.324276 2.332108 4.578730 4.574250 3.729904 3.742437 4.575828 4.589684 4.340702 0.000000 2.839621 6.580064 4.740568 3.450869 2.180476 5.174365 5.172967 2.168799 3.906633 1.094332 3.431236 2.771625 3.025060 3.964607 4.975239 4.280251 5.132830 5.576663 4.705051 6.222493 5.316325 5.306222 6.223843 4.710444 2.479246 5.003557 0.000000 4.879799 5.034926 4.738463 3.451224 2.179214 5.701105 5.715036 3.905961 2.173400 3.432454 1.096383 2.724320 3.941352 2.827422 4.056562 4.912346 4.975459 4.678717 6.092286 6.635543 5.441840 5.463857 6.644431 6.113127 5.002369 2.492290 4.342778 0.000000 5.011291 2.910638 6.314489 4.911376 2.688969 7.430384 6.844398 4.827803 4.013293 3.881613 2.792340 2.176194 3.415405 1.093696 2.170907 3.908989 3.444646 6.471391 7.586485 8.400908 7.401113 6.353505 7.883031 6.998482 5.791699 4.555917 4.356159 2.477515 0.000000 2.845678 4.968194 8.974599 7.484864 4.755541 9.363623 9.735909 6.653673 7.109012 5.282306 5.845165 3.463332 2.171380 3.908961 3.414447 1.093506 2.175939 9.503474 9.062428 10.469160 9.074051 9.715825 10.805413 9.469297 7.232570 7.970913 4.850249 5.879386 5.002418 0.000000 4.939089 2.934274 9.863865 8.334776 5.466122 10.584094 10.512957 7.734849 7.661750 6.359982 6.266494 3.975046 3.439176 3.450316 2.184115 2.183023 1.093037 10.225318 10.453193 11.670864 10.365168 10.233768 11.605484 10.386958 8.479814 8.365543 6.145942 5.972348 4.347103 2.518590 0.000000 C15H14Cl2 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 0 251.06649999999985 AuxInfo=1/0/N:6,7,8,9,10,11,17,16,14,3,4,5,15,12,13,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:31ClClCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s5;s1s12;s12;s2s14;s13;s15s16;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6578132 0.1775374 0.1464187 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= 47368 LenC2= 8228 LenP2D= 26236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.46D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1498.85888664371 -1498.94585675013 -0.086970106416 -1499.14172847847 -0.195871728337 -1499.13972618735 0.002002291117 -1499.14920217095 -0.009475983600 -1499.15385863077 -0.004656459821 -1499.15388060994 -0.000021979169 -1499.15388567243 -0.000005062488 -1499.15409932275 -0.000213650322 -1499.15409939404 -0.000000071291 -1499.15409944963 -0.000000055592 -1499.15409976680 -0.000000317169 -1499.15409978337 -0.000000016573 -1499.15409978350 -0.000000000124 -1499.15409978356 -0.000000000058 -1499.15409978355 0.000000000003 -1499.15409978 16 1.493451018876e+03 -6.107985311772e+03 1.826252935054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 5.21D+02 1.49D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 8.63D+01 1.39D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 5.21D-01 9.38D-02. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 4.45D-04 2.44D-03. 60 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 1.12D-07 3.19D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 1.40D-11 3.19D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 2.14D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.403 -7.312 178.401 0.078 11.724 105.084 453.480 -19.990 355.012 -0.885 47.288 186.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1914.900S 2017-05-11T09:13:19.000+02:00 -100.70938 -100.70876 -9.97824 -9.97769 -9.94675 -9.93471 -9.93390 -9.93156 -9.92524 -9.91668 -9.91260 -9.91204 -9.91082 -9.90809 -9.90697 -9.88679 -9.88627 -9.18838 -9.18781 -7.01420 -7.01362 -7.00039 -7.00004 -6.99994 -6.99934 -0.83112 -0.79846 -0.78615 -0.75448 -0.73718 -0.70903 -0.67987 -0.66981 -0.65478 -0.61622 -0.58837 -0.56567 -0.55417 -0.53277 -0.50952 -0.47821 -0.45226 -0.44917 -0.42732 -0.41609 -0.40702 -0.39624 -0.39301 -0.38375 -0.37714 -0.36933 -0.36616 -0.36280 -0.34263 -0.34049 -0.33416 -0.32485 -0.31927 -0.31178 -0.30017 -0.29023 -0.28532 -0.27604 -0.27508 -0.27191 -0.25660 -0.22990 -0.22628 -0.21083 -0.07344 -0.05909 -0.04204 -0.03030 -0.02097 -0.01827 0.07162 0.08369 0.09036 0.09668 0.10872 0.10975 0.11473 0.12672 0.13422 0.14244 0.14461 0.14953 0.15820 0.16394 0.16898 0.17618 0.18523 0.18925 0.19176 0.19852 0.20798 0.21083 0.21603 0.22005 0.23643 0.24454 0.26168 0.26510 0.27484 0.27847 0.28383 0.29774 0.30295 0.31283 0.31855 0.32643 0.33034 0.34284 0.34680 0.35426 0.35509 0.35715 0.36355 0.37332 0.37427 0.37902 0.38603 0.39476 0.39797 0.40260 0.40988 0.41896 0.42252 0.43078 0.43686 0.44622 0.45441 0.46670 0.46970 0.49025 0.49805 0.51206 0.52346 0.53418 0.55620 0.56343 0.57676 0.59301 0.60227 0.61153 0.62656 0.63519 0.64441 0.66449 0.68246 0.68971 0.70908 0.72473 0.73755 0.74617 0.77653 0.79644 0.82768 0.84130 0.86577 0.88092 0.90218 0.93456 0.93621 0.94916 0.97631 0.98666 0.99401 1.01048 1.02813 1.04872 1.06643 1.08228 1.09194 1.10911 1.11011 1.12692 1.14416 1.15801 1.18379 1.19587 1.21423 1.23310 1.24206 1.29243 1.36639 1.40210 1.41860 1.50054 5.86984 5.88172 5.89952 5.90268 5.90967 5.94192 8.79776 8.85379 22.25745 22.41523 22.50131 22.53948 22.56380 22.57726 22.61409 22.62166 22.64500 22.65891 22.67782 22.69305 22.72746 22.76212 22.79093 217.70092 217.76142 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 Cl Cl 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 H -0.040504 -0.056267 -0.237765 0.552929 0.335507 -0.690764 -0.691496 -0.402061 -0.469132 -0.392281 -0.395414 0.474714 -0.368919 -0.352671 -0.112996 -0.205458 -0.232624 0.209546 0.212010 0.213212 0.228788 0.227624 0.214000 0.211109 0.231298 0.234423 0.253070 0.245655 0.280770 0.260400 0.263297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl C C C C C C C C C C C C C C C -0.040504 -0.056267 -0.028219 0.552929 0.335507 -0.036755 -0.038763 -0.170763 -0.234709 -0.139211 -0.149759 0.474714 -0.368919 -0.071901 -0.112996 0.054942 0.030673 0.00000 -5.90032408e-01 -2.29569356e-02 2.63731871e-02 2.77403128e+02 -7.31184764e+00 1.78401381e+02 7.78873969e-02 1.17239794e+01 1.05083524e+02 -18.7710 -7.4785 -0.0037 -0.0034 -0.0020 7.5930 9.5313 42.9812 57.7005 1 2 3 4 5 6 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