Gaussian 09 GINC-KIMIK2069 CBGUSER 000029206 EM64L-G09RevD.01 3-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 261.61899999999986 0 1 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,5,15,9,6,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s5;s6;s8;s9;s9;s1s11;s12s15;s13;s14;s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14331.inp" -scrdir="/scratch/" chk=000029206.chk nprocshared=4 mem=3GB #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 000029206 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 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 6 6 6 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 15 5 8 7 5 7 9 10 20 7 8 11 12 13 14 21 22 23 15 24 16 25 17 26 18 27 16 28 19 29 19 30 31 1.7213 1.4399 1.3644 1.2274 1.4715 1.4045 1.4459 1.5318 1.0953 1.4789 1.3917 1.3993 1.3957 1.3917 1.3917 1.0928 1.0955 1.0954 1.3959 1.0873 1.3942 1.0867 1.3949 1.0853 1.3949 1.0838 1.3941 1.087 1.3947 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 2 2 2 4 4 10 7 7 8 3 3 4 2 2 6 4 4 13 5 5 5 21 21 22 6 6 15 8 8 16 9 9 17 9 9 18 1 1 11 12 12 15 13 13 19 14 14 19 17 17 18 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 7 9 9 4 10 20 10 20 20 8 11 11 4 6 6 6 12 12 13 14 14 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 18 27 27 11 16 16 15 28 28 19 29 29 19 30 30 18 31 31 114.0968 118.3967 119.5284 121.7724 112.1798 109.8802 103.658 112.9985 108.7675 108.8895 119.5614 120.5511 119.8192 126.8843 118.1453 114.9704 122.5527 117.1555 120.2825 119.7901 119.7672 120.4426 112.4111 110.1008 111.71 108.5832 107.2415 106.557 119.8735 120.5978 119.5269 119.8984 120.4827 119.6157 119.7851 122.5157 117.6437 119.7767 123.2044 117.0169 119.9705 119.9029 120.1247 119.985 119.19 120.825 119.9947 120.033 119.9692 119.9978 120.0441 119.9581 120.0031 120.0025 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 7 7 7 9 9 9 5 5 9 9 5 5 7 7 2 2 2 4 4 4 20 20 20 8 8 11 11 7 7 11 11 7 7 8 8 2 2 6 6 4 4 14 14 4 4 13 13 6 6 24 24 8 8 25 25 9 9 26 26 9 9 27 27 1 1 11 11 13 13 29 29 14 14 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 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 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 4 10 20 6 12 2 10 20 2 10 20 3 6 3 6 13 14 13 14 21 22 23 21 22 23 21 22 23 3 4 3 4 2 12 2 12 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 1 16 1 16 15 28 15 28 19 29 19 29 19 30 19 30 12 28 12 28 18 31 18 31 17 31 17 31 47.6507 -78.9395 164.8196 -25.128 155.9785 -45.1022 79.7859 -159.1716 141.1001 -94.0118 27.0307 -162.571 17.49 11.0805 -168.8585 -156.4096 23.5355 30.009 -150.0459 -176.0934 -54.8954 63.2901 57.7792 178.9772 -62.8373 -63.1941 58.004 176.1895 -172.8731 7.0715 4.1162 -175.9391 -3.2044 175.6554 179.7839 -1.3563 -176.6223 2.8934 0.3593 179.875 -179.646 -0.3056 1.4341 -179.2255 179.9551 2.7303 0.0104 -177.2144 -179.9429 0.5905 0.0019 -179.4647 -179.9448 0.5584 0.5343 -178.9625 -0.5105 179.457 -179.8568 0.1108 -0.0156 -179.3804 177.3427 -2.022 -0.0089 -179.9142 179.4901 -0.4152 -179.9794 0.0536 -0.4823 179.5508 0.0086 -179.8733 179.3737 -0.5081 0.0037 179.8856 179.9091 -0.2091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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= 10153 NPrTT= 51794 LenC2= 8927 LenP2D= 29382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00960 0.01199 0.01342 0.01593 0.01837 0.01953 0.02038 0.02118 0.02133 0.02136 0.02151 0.02155 0.02157 0.02157 0.02160 0.02163 0.02166 0.02167 0.02170 0.02185 0.02201 0.02268 0.04117 0.04910 0.05531 0.05657 0.06999 0.07988 0.14428 0.15120 0.15994 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16012 0.16065 0.16678 0.17912 0.19721 0.21673 0.22024 0.22457 0.22874 0.23463 0.24262 0.24539 0.24860 0.24990 0.25868 0.27319 0.28987 0.31962 0.34114 0.34198 0.34235 0.34506 0.34564 0.35145 0.35159 0.35209 0.35229 0.35260 0.35266 0.35310 0.35535 0.37582 0.38406 0.39980 0.41427 0.42185 0.42365 0.42713 0.45566 0.45883 0.46409 0.46448 0.46461 0.46551 0.46592 0.49408 0.50473 0.53610 0.89512 RFO step: Lambda=-4.39015432D-07. 1 2 3 0.00197282 0.00000201 0.00000000 0.00000123 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.44460 2.80444 2.65080 2.39336 2.81156 2.67471 2.72536 2.90652 2.07852 2.82641 2.68264 2.67717 2.66543 2.68551 2.68506 2.08547 2.08436 2.08464 2.64836 2.06700 2.66403 2.06620 2.66268 2.06151 2.66823 2.06854 2.67190 2.06679 2.67305 2.07009 2.66724 2.07024 2.06922 1.97990 2.06182 2.07139 2.14598 1.93348 1.91555 1.80125 1.97656 1.88241 1.94664 2.11033 2.08334 2.08296 2.15636 2.12790 1.99697 2.09963 2.06824 2.11486 2.10633 2.09836 2.07804 1.92250 1.91755 1.94178 1.90125 1.88174 1.89816 2.07704 2.06888 2.13682 2.08139 2.08714 2.11456 2.09435 2.09306 2.09569 2.10123 2.11262 2.06910 2.08419 2.07249 2.12644 2.08298 2.10108 2.09911 2.11102 2.07758 2.09457 2.10303 2.08182 2.09826 2.07862 2.10255 2.10201 0.89516 -1.30033 2.90587 -0.43190 2.74168 -0.85998 1.30092 -2.81939 2.37461 -1.74768 0.41520 -2.88788 0.31989 0.15647 -2.91895 -2.68065 0.42829 0.55870 -2.61555 -3.10997 -1.01546 1.08752 1.00253 3.09705 -1.08316 -1.12480 0.96971 3.07269 -2.88922 0.18740 0.12869 -3.07787 -0.12615 2.98260 3.13910 -0.03534 -3.01198 0.09830 0.00789 3.11817 -3.13951 -0.01210 0.03436 -3.12142 3.10258 -0.05384 -0.00673 3.12003 -3.09475 0.07064 0.01472 -3.10308 -3.13440 0.02024 0.03979 -3.08876 -0.00616 3.12848 -3.13334 0.00130 -0.00351 -3.14071 -3.13025 0.01573 -0.01256 3.14131 3.10583 -0.02350 3.13329 -0.00136 -0.02126 3.12728 0.00582 -3.14044 -3.14021 -0.00328 0.00222 -3.13471 3.13142 -0.00550 0.00001 0.00028 0.00005 0.00004 -0.00016 0.00004 0.00008 0.00003 -0.00003 0.00007 0.00006 -0.00002 0.00005 -0.00001 0.00001 0.00006 0.00003 0.00000 0.00004 0.00002 0.00002 0.00001 0.00004 0.00001 0.00002 0.00005 0.00005 0.00002 0.00003 0.00002 0.00005 0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00002 -0.00003 0.00008 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00009 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 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 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00006 0.00001 -0.00002 0.00007 0.00002 0.00001 0.00004 0.00000 0.00003 0.00002 0.00003 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00005 0.00001 0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00029 0.00018 0.00008 0.00004 0.00004 -0.00003 -0.00013 -0.00003 -0.00003 -0.00008 -0.00003 0.00007 -0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00006 -0.00008 -0.00004 0.00000 -0.00001 -0.00006 0.00000 -0.00005 0.00000 -0.00009 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00007 -0.00002 0.00010 -0.00006 0.00018 -0.00002 0.00002 -0.00010 -0.00004 0.00000 0.00002 -0.00003 -0.00008 -0.00001 0.00007 -0.00002 -0.00002 0.00004 0.00005 -0.00004 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00007 -0.00007 -0.00006 0.00013 0.00001 -0.00003 0.00002 0.00000 -0.00009 0.00009 0.00000 -0.00006 0.00006 -0.00003 -0.00010 0.00014 -0.00008 0.00008 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00008 -0.00004 -0.00007 0.00006 0.00009 -0.00015 0.00006 -0.00004 -0.00021 0.00000 -0.00010 -0.00028 0.00008 -0.00022 0.00015 0.00019 0.00013 0.00013 0.00007 -0.00013 -0.00017 -0.00009 -0.00021 -0.00025 -0.00017 -0.00007 -0.00011 -0.00004 0.00044 0.00008 0.00034 -0.00002 -0.00014 -0.00017 -0.00005 -0.00007 0.00004 0.00007 -0.00005 -0.00002 0.00011 0.00004 0.00013 0.00006 -0.00018 -0.00024 -0.00012 -0.00019 0.00010 0.00023 0.00005 0.00017 0.00009 0.00012 0.00007 0.00009 -0.00006 -0.00004 0.00001 0.00003 0.00004 0.00014 0.00010 0.00020 0.00011 -0.00001 -0.00001 -0.00013 -0.00004 -0.00006 -0.00006 -0.00009 0.00012 0.00010 0.00002 0.00000 -0.00020 -0.00018 -0.00008 -0.00005 -0.00031 0.00059 -0.00002 -0.00008 -0.00068 0.00001 0.00044 0.00000 -0.00005 0.00022 0.00009 -0.00013 0.00017 -0.00014 -0.00001 0.00017 0.00015 0.00010 0.00011 0.00009 0.00003 0.00004 0.00016 0.00003 0.00011 0.00010 0.00022 0.00007 0.00011 0.00004 0.00012 0.00003 0.00010 -0.00005 0.00040 0.00005 -0.00040 0.00017 0.00030 -0.00041 0.00041 -0.00008 -0.00047 0.00002 -0.00008 0.00009 0.00000 0.00004 -0.00009 0.00009 -0.00003 -0.00007 0.00004 -0.00024 0.00023 0.00017 -0.00005 0.00019 -0.00010 -0.00008 -0.00014 0.00007 0.00020 -0.00026 -0.00002 -0.00005 0.00006 -0.00012 0.00031 -0.00019 -0.00006 -0.00004 0.00010 -0.00001 0.00013 -0.00012 0.00006 -0.00006 0.00001 -0.00004 0.00011 -0.00007 -0.00011 0.00017 -0.00006 0.00010 -0.00006 -0.00004 -0.00044 -0.00131 -0.00068 -0.00017 0.00000 0.00061 0.00144 0.00106 0.00011 0.00094 0.00055 -0.00110 -0.00023 -0.00054 0.00032 0.00211 0.00315 0.00153 0.00258 0.00168 0.00163 0.00155 0.00093 0.00088 0.00080 0.00108 0.00104 0.00096 0.00055 -0.00031 0.00081 -0.00004 0.00067 0.00051 0.00042 0.00025 -0.00031 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0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00009 -0.00006 -0.00010 0.00014 -0.00004 0.00009 -0.00006 -0.00003 -0.00036 -0.00134 -0.00074 -0.00010 0.00008 0.00047 0.00151 0.00102 -0.00010 0.00094 0.00045 -0.00138 -0.00015 -0.00076 0.00047 0.00229 0.00328 0.00166 0.00265 0.00155 0.00146 0.00146 0.00072 0.00063 0.00062 0.00101 0.00093 0.00092 0.00099 -0.00023 0.00116 -0.00006 0.00053 0.00034 0.00037 0.00018 -0.00026 -0.00013 -0.00010 0.00003 -0.00030 -0.00027 -0.00012 -0.00009 0.00066 0.00078 -0.00031 -0.00019 -0.00066 -0.00043 0.00031 0.00054 0.00001 -0.00004 -0.00014 -0.00018 -0.00002 -0.00005 -0.00005 -0.00008 0.00006 -0.00009 -0.00006 -0.00021 -0.00006 -0.00005 -0.00028 -0.00028 0.00006 0.00009 0.00010 0.00013 0.00019 -0.00020 0.00034 -0.00004 -0.00019 0.00019 -0.00019 0.00019 3.44459 2.80521 2.65086 2.39332 2.81091 2.67468 2.72567 2.90649 2.07844 2.82655 2.68270 2.67711 2.66557 2.68539 2.68503 2.08564 2.08446 2.08468 2.64839 2.06705 2.66406 2.06623 2.66279 2.06154 2.66830 2.06865 2.67203 2.06683 2.67313 2.07012 2.66733 2.07026 2.06929 1.97981 2.06215 2.07142 2.14568 1.93360 1.91603 1.80082 1.97699 1.88223 1.94614 2.11035 2.08328 2.08301 2.15628 2.12793 1.99694 2.09970 2.06820 2.11483 2.10642 2.09808 2.07826 1.92262 1.91751 1.94195 1.90113 1.88167 1.89809 2.07704 2.06902 2.13668 2.08138 2.08707 2.11465 2.09422 2.09328 2.09559 2.10116 2.11252 2.06925 2.08415 2.07251 2.12646 2.08296 2.10110 2.09911 2.11098 2.07768 2.09452 2.10293 2.08196 2.09823 2.07871 2.10248 2.10198 0.89480 -1.30167 2.90513 -0.43200 2.74176 -0.85951 1.30242 -2.81837 2.37451 -1.74674 0.41565 -2.88926 0.31974 0.15571 -2.91848 -2.67835 0.43158 0.56036 -2.61290 -3.10842 -1.01400 1.08898 1.00325 3.09767 -1.08254 -1.12379 0.97064 3.07361 -2.88823 0.18718 0.12985 -3.07793 -0.12562 2.98294 3.13947 -0.03516 -3.01224 0.09817 0.00779 3.11820 -3.13981 -0.01237 0.03424 -3.12150 3.10324 -0.05306 -0.00705 3.11984 -3.09541 0.07021 0.01503 -3.10254 -3.13439 0.02020 0.03965 -3.08894 -0.00618 3.12843 -3.13339 0.00122 -0.00344 -3.14080 -3.13031 0.01552 -0.01261 3.14125 3.10554 -0.02378 3.13335 -0.00127 -0.02116 3.12741 0.00601 -3.14064 -3.13986 -0.00332 0.00202 -3.13451 3.13123 -0.00531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000036 0.009422 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.621984e-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 R33 1 2 2 3 4 4 4 5 5 6 6 6 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 15 5 8 7 5 7 9 10 20 7 8 11 12 13 14 21 22 23 15 24 16 25 17 26 18 27 16 28 19 29 19 30 31 1.8228 1.484 1.4027 1.2665 1.4878 1.4154 1.4422 1.5381 1.0999 1.4957 1.4196 1.4167 1.4105 1.4211 1.4209 1.1036 1.103 1.1031 1.4015 1.0938 1.4097 1.0934 1.409 1.0909 1.412 1.0946 1.4139 1.0937 1.4145 1.0954 1.4114 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 7 2 2 2 4 4 10 7 7 8 3 3 4 2 2 6 4 4 13 5 5 5 21 21 22 6 6 15 8 8 16 9 9 17 9 9 18 1 1 11 12 12 15 13 13 19 14 14 19 17 17 18 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 7 9 9 4 10 20 10 20 20 8 11 11 4 6 6 6 12 12 13 14 14 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 18 27 27 11 16 16 15 28 28 19 29 29 19 30 30 18 31 31 113.4402 118.1338 118.6819 122.9558 110.7804 109.7527 103.2043 113.2485 107.854 111.5343 120.9129 119.3664 119.3446 123.5506 121.9195 114.4178 120.2998 118.5014 121.1728 120.6839 120.2273 119.0627 110.151 109.8674 111.256 108.9336 107.8159 108.7563 119.0057 118.5379 122.4308 119.2548 119.5844 121.1556 119.9971 119.9235 120.0739 120.3915 121.0444 118.5505 119.4153 118.7448 121.8358 119.346 120.3829 120.2699 120.9524 119.0368 120.0103 120.495 119.2797 120.2216 119.096 120.467 120.4365 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 7 7 7 9 9 9 5 5 9 9 5 5 7 7 2 2 2 4 4 4 20 20 20 8 8 11 11 7 7 11 11 7 7 8 8 2 2 6 6 4 4 14 14 4 4 13 13 6 6 24 24 8 8 25 25 9 9 26 26 9 9 27 27 1 1 11 11 13 13 29 29 14 14 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 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 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 4 10 20 6 12 2 10 20 2 10 20 3 6 3 6 13 14 13 14 21 22 23 21 22 23 21 22 23 3 4 3 4 2 12 2 12 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 1 16 1 16 15 28 15 28 19 29 19 29 19 30 19 30 12 28 12 28 18 31 18 31 17 31 17 51.2888 -74.5032 166.4942 -24.7458 157.0868 -49.2732 74.537 -161.5393 136.0553 -100.1344 23.7892 -165.4633 18.3282 8.9649 -167.2437 -153.5897 24.5393 32.0112 -149.8598 -178.1882 -58.1815 62.3103 57.4409 177.4476 -62.0606 -64.4465 55.5603 176.0521 -165.54 10.7374 7.3734 -176.3492 -7.2276 170.8901 179.8575 -2.0248 -172.5736 5.6322 0.452 178.6578 -179.8805 -0.6934 1.9687 -178.8442 177.7648 -3.0847 -0.3858 178.7648 -177.3161 4.0474 0.8431 -177.7934 -179.5877 1.1597 2.2798 -176.9728 -0.3532 179.2486 -179.5271 0.0746 -0.201 -179.9496 -179.3503 0.9011 -0.7194 179.9837 177.9507 -1.3462 179.5245 -0.0777 -1.218 179.1798 0.3333 -179.9342 -179.9205 -0.188 0.1271 -179.6055 179.4174 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,5,15,9,6,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s5;s6;s8;s9;s9;s1s11;s12s15;s13;s14;s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871065 0.000000 5.285856 4.081601 0.000000 6.411085 2.416249 2.355468 0.000000 6.630001 1.439896 3.624223 1.471471 0.000000 4.004162 2.416980 2.325139 2.431763 2.758220 0.000000 5.200332 2.859557 1.227386 1.404455 2.470501 1.478943 0.000000 4.507948 1.364377 3.573385 2.763399 2.353509 1.391709 2.480935 0.000000 7.679749 3.662223 2.920721 1.445914 2.520537 3.785142 2.490321 4.181768 0.000000 6.876215 2.433020 4.232296 2.504544 1.531751 3.383117 3.223747 3.045854 3.400265 0.000000 2.704133 3.681084 2.773105 3.725500 4.136834 1.399271 2.499812 2.414858 4.978092 4.562604 0.000000 3.998152 2.355338 4.735426 4.158530 3.599428 2.417370 3.765748 1.395670 5.571115 4.068040 2.791463 0.000000 7.934310 4.680776 2.872725 2.454964 3.758508 4.337652 2.943300 4.983173 1.391666 4.718731 5.312555 6.336672 0.000000 8.830175 4.245445 4.187678 2.454719 2.907596 4.874128 3.695691 5.042934 1.391712 3.433098 6.134995 6.397755 2.415834 0.000000 1.721324 4.149918 4.164666 4.850142 4.949093 2.419182 3.777159 2.786631 6.191305 5.290388 1.395942 2.414524 6.601935 7.287756 0.000000 2.701654 3.637490 4.970535 5.023463 4.735945 2.792590 4.270025 2.414865 6.438951 5.087632 2.417726 1.394206 7.038295 7.400440 1.394057 0.000000 9.278701 5.924964 4.126048 3.733002 4.904780 5.729288 4.316944 6.342385 2.410656 5.767244 6.680915 7.700809 1.394942 2.789768 7.985291 8.430985 0.000000 10.055513 5.587283 5.129211 3.732754 4.287584 6.145423 4.861168 6.389357 2.410566 4.772835 7.351842 7.751059 2.789598 1.394910 8.560987 8.735529 2.415942 0.000000 10.255360 6.305393 5.104076 4.229402 5.117080 6.503768 5.110681 6.944090 2.783488 5.789409 7.585935 8.322470 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0.92913 0.87125 0.22374 0.20389 0.12401 1.17433 0.81395 0.75048 0.55827 0.90493 0.94157 0.78585 -0.03205 0.20063 0.19929 1.17430 0.81406 0.75070 0.52798 0.90881 0.92844 0.81300 0.01990 0.19088 0.23281 1.17431 0.81404 0.75472 0.52053 0.94820 0.91105 0.78733 0.08136 0.12778 0.21660 1.17428 0.81405 0.74991 0.52143 0.92994 0.92092 0.80905 0.01856 0.19662 0.24554 1.17432 0.81398 0.74687 0.63157 0.87112 0.88350 0.86067 -0.01813 0.01254 0.21859 1.17437 0.81405 0.75583 0.50357 0.95506 0.88768 0.78445 0.15484 -0.03621 0.18198 1.17438 0.81409 0.75637 0.52276 0.92356 0.92040 0.78058 -0.01695 0.14750 0.22027 1.17437 0.81408 0.75450 0.52342 0.93070 0.91313 0.78274 0.06786 0.07623 0.21641 1.17437 0.81413 0.75554 0.51770 0.94621 0.89754 0.78474 0.14180 0.01003 0.20291 0.52036 0.22127 0.51244 0.24490 0.51059 0.24537 0.51107 0.24251 0.50867 0.19429 0.51421 0.22290 0.51427 0.20971 0.52290 0.23627 0.51524 0.22469 0.51956 0.24300 0.52027 0.24628 0.52005 0.24378 1.7417 -3.8400 0.0722 4.2171 -107.3360 -114.0296 -119.3373 3.9545 -1.5624 6.4447 6.2316 -0.4620 -5.7697 3.9545 -1.5624 6.4447 164.6975 -39.8351 10.3373 47.9514 -36.2508 19.2701 26.4557 -10.5042 8.4146 18.3659 -6688.2398 -1372.3904 -364.1129 379.8862 -116.0626 205.3018 21.4227 -38.8027 -4.0169 -1340.3289 -1297.3099 -289.4309 20.9556 -2.6767 63.7781 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 0 261.61899999999986 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,5,15,9,6,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s5;s6;s8;s9;s9;s1s11;s12s15;s13;s14;s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.017253 0.000000 5.446452 4.155930 0.000000 6.526895 2.445955 2.364074 0.000000 6.759719 1.484044 3.667633 1.487812 0.000000 4.110105 2.447913 2.417477 2.447574 2.768625 0.000000 5.299522 2.900844 1.266511 1.415393 2.490555 1.495671 0.000000 4.614666 1.402745 3.681486 2.820721 2.413767 1.419590 2.536499 0.000000 7.794501 3.657756 2.909393 1.442201 2.520554 3.804785 2.510809 4.221325 0.000000 6.912522 2.472015 4.261980 2.527002 1.538064 3.312605 3.200755 3.052756 3.463383 0.000000 2.792129 3.734223 2.868328 3.750307 4.164704 1.416697 2.514410 2.448146 5.009448 4.497044 0.000000 4.108612 2.417730 4.857404 4.229654 3.688873 2.465276 3.830968 1.410487 5.618822 4.122552 2.844421 0.000000 8.076171 4.683590 2.886992 2.488223 3.789146 4.402269 3.011756 5.038434 1.421110 4.812032 5.389425 6.384226 0.000000 8.981284 4.266611 4.208557 2.482354 2.922583 4.918906 3.742950 5.114542 1.420874 3.545502 6.194064 6.485843 2.449526 0.000000 1.822805 4.194657 4.255752 4.874980 4.983972 2.428284 3.791719 2.791985 6.213664 5.245624 1.401453 2.437260 6.652654 7.345676 0.000000 2.792963 3.705528 5.089373 5.086538 4.816782 2.834583 4.323029 2.433170 6.486474 5.115187 2.460422 1.409744 7.092460 7.490291 1.413911 0.000000 9.444079 5.917412 4.165898 3.773653 4.931957 5.808759 4.402418 6.400340 2.450947 5.884370 6.780956 7.747508 1.409032 2.815875 8.054640 8.492289 0.000000 10.229431 5.597278 5.172235 3.775579 4.310011 6.212172 4.934859 6.463345 2.458142 4.915155 7.438253 7.833531 2.825687 1.411968 8.637131 8.828643 2.436131 0.000000 10.446379 6.314394 5.165512 4.288702 5.155334 6.596317 5.211121 7.023790 2.847107 5.941457 7.700822 8.398050 2.456917 2.451220 8.958507 9.282052 1.414519 1.411442 0.000000 7.768188 2.039090 4.457459 2.104001 1.099904 3.774263 3.368268 3.277531 2.570819 2.194847 5.187768 4.445913 3.850248 2.563103 5.970033 5.686263 4.774500 3.821655 4.776376 0.000000 7.692909 3.431068 4.426442 2.774035 2.180140 4.049525 3.576703 4.035785 3.298710 1.103582 5.196952 5.182585 4.658578 3.069640 6.095210 6.113430 5.554618 4.325416 5.433204 2.568509 0.000000 7.401729 2.707166 5.308692 3.468283 2.176078 4.058584 4.184580 3.452644 4.360892 1.102995 5.203314 4.251973 5.743147 4.256395 5.728218 5.348307 6.762050 5.567143 6.702177 2.507837 1.795665 0.000000 6.042456 2.761276 3.961437 2.825890 2.193810 2.829788 2.984681 2.802539 3.963778 1.103144 3.774577 3.755544 5.173986 4.308332 4.486028 4.503203 6.355035 5.683299 6.583489 3.112265 1.783192 1.793323 0.000000 2.959283 4.608350 2.541663 4.086850 4.790089 2.164266 2.696826 3.431471 5.158887 5.074859 1.093807 3.937499 5.335027 6.398667 2.191948 3.461801 6.663614 7.543615 7.667930 5.809841 5.598580 5.903948 4.320173 0.000000 4.978707 2.634816 5.805509 4.849701 4.042019 3.449425 4.700243 2.169737 6.177925 4.464510 3.937677 1.093386 7.025424 6.895715 3.438158 2.185817 8.334588 8.227686 8.879313 4.598932 5.562938 4.336136 4.273557 5.030567 0.000000 7.371347 4.762955 2.342720 2.717922 4.131615 4.035874 2.732550 4.839780 2.180901 5.205215 4.818058 6.098962 1.090903 3.440368 6.073470 6.634359 2.171633 3.916513 3.442783 4.389018 5.211370 6.172762 5.380518 4.665305 6.833862 0.000000 9.060610 4.033604 4.718495 2.729961 2.622724 5.004823 4.047661 5.003687 2.195736 2.898314 6.324882 6.310685 3.451106 1.094626 7.376719 7.392725 3.909853 2.160839 3.430857 2.174564 2.323645 3.437990 3.806817 6.643908 6.620021 4.359679 0.000000 2.916013 4.592182 6.156285 6.154515 5.793809 3.928197 5.415733 3.429376 7.553887 6.033728 3.445721 2.177887 8.157367 8.531721 2.180437 1.093697 9.551993 9.874662 10.342168 6.611541 7.060322 6.139574 5.419068 4.362290 2.528601 7.680699 8.394773 0.000000 9.829050 6.765727 4.628170 4.649567 5.890839 6.453026 5.067520 7.135556 3.437815 6.887588 7.287144 8.436868 2.164194 3.911287 8.559354 9.082540 1.095447 3.431716 2.179651 5.776381 6.590783 7.791136 7.286213 7.064325 9.064578 2.487484 5.005250 10.126452 0.000000 11.138562 6.259654 6.174682 4.649558 4.942555 7.087987 5.873861 7.233619 3.445039 5.359803 8.348736 8.575026 3.921149 2.169532 9.514675 9.634516 3.433669 1.095524 2.179210 4.330731 4.661802 5.864151 6.213281 8.492458 8.887089 5.011961 2.471028 10.661239 4.344313 0.000000 11.490452 7.374452 6.163972 5.383630 6.219227 7.680470 6.283797 8.109910 3.942088 6.970723 8.761573 9.477685 3.448440 3.444623 10.028852 10.364457 2.184157 2.181057 1.094984 5.776888 6.404338 7.694968 7.634957 8.687732 9.940164 4.346000 4.332532 11.422047 2.517622 2.517575 0.000000 0.8505208 0.1733142 0.1524831 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= 212 212 212 212 212 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 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= 10153 NPrTT= 51794 LenC2= 8898 LenP2D= 29183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.67D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1242.59926797843 -1242.52325101630 0.076016962138 -1242.78470638651 -0.261455370208 -1242.88694978484 -0.102243398335 -1242.94425167437 -0.057301889528 -1242.94749371725 -0.003242042881 -1242.94838249724 -0.000888779995 -1242.94849207519 -0.000109577948 -1242.94849851785 -0.000006442663 -1242.94857192841 -0.000073410558 -1242.94857175302 0.000000175392 -1242.94857226521 -0.000000512188 -1242.94857250050 -0.000000235288 -1242.94857257006 -0.000000069561 -1242.94857257238 -0.000000002317 -1242.94857257251 -0.000000000137 -1242.94857257250 0.000000000011 -1242.94857257252 -0.000000000020 -1242.94857257 18 1.239032593607e+03 -5.855249525971e+03 1.904338767647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.85252898e-01 -1.51075684e+00 2.84058092e-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 8 8 7 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 -0.034960514 0.028191072 -0.008986199 0.008448614 -0.014248294 0.013326315 0.024803789 0.053041307 -0.012148613 0.008843513 0.007706650 0.005700038 0.018122575 -0.009696848 -0.009276893 0.007833759 -0.002468864 -0.003285011 -0.020492685 -0.033324857 0.003334038 -0.024051629 -0.003741968 0.003772721 -0.030885836 -0.007393899 -0.004537721 -0.007216093 -0.001426080 -0.003995205 -0.005559035 0.008050136 -0.003532548 -0.007433407 -0.007514384 0.004704079 0.001208600 0.018741554 0.011815358 0.009360761 -0.013610350 -0.005362318 0.028027938 -0.013310479 0.003502602 -0.007862036 -0.009443841 0.005512653 0.001039160 0.005220431 0.002145182 0.006768396 -0.004210823 -0.000410099 0.015891969 0.002340676 -0.000515662 0.004519886 0.000485297 0.003184710 0.006349132 0.001545814 -0.001296819 0.000232180 -0.005935147 0.002000353 -0.003971027 0.005079760 -0.002257026 0.005381729 0.003214048 -0.001365173 0.001453492 -0.004841173 0.001668061 -0.006224071 0.000584817 -0.002195522 -0.005259817 -0.004938259 -0.002546518 -0.005335369 -0.000314683 0.000408911 0.000808856 0.005481758 0.002306096 0.003709902 -0.004622499 -0.001774671 0.006447268 0.001359130 0.000104880 0.053041307 0.011894331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1242.96549748175 -1242.96551342120 -0.000015939452 -1242.96551300976 0.000000411439 -1242.96551354988 -0.000000540114 -1242.96551357436 -0.000000024483 -1242.96551357913 -0.000000004771 -1242.96551358015 -0.000000001020 -1242.96551358016 -0.000000000013 -1242.96551358018 -0.000000000014 -1242.96551358 9 1.237842850514e+03 -5.812325583591e+03 1.883602744418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97465 1.01024 1.08876 0.92796 1.79040 1.79523 1.80187 0.22826 0.22797 0.22780 0.76635 0.82679 0.90754 0.72523 0.82184 0.96236 1.13237 0.85928 0.94812 0.91614 1.00454 1.21081 1.20642 0.18613 0.38687 0.38653 1.13252 0.85917 0.97342 0.86691 1.31253 1.04392 1.01866 0.43143 0.23580 0.36754 1.15918 0.83099 0.81503 0.75661 0.96174 0.94847 1.17237 0.13718 0.05966 0.43670 1.17453 0.81399 0.75424 0.58843 0.81229 0.81346 0.87876 0.10522 0.07504 0.09862 1.17427 0.81388 0.74606 0.45672 0.90392 0.89008 0.84349 -0.01342 -0.09760 0.17407 1.17449 0.81397 0.78677 0.22258 0.89327 0.84901 0.75718 0.11878 0.07036 0.16692 1.17442 0.81383 0.77200 0.32678 0.85463 0.85587 0.83202 -0.05267 0.04108 0.15594 1.17439 0.81410 0.76424 0.31097 0.80344 0.93461 0.83082 -0.13428 -0.11385 0.13709 1.17421 0.81431 0.72662 0.68444 0.93510 0.92778 0.86305 0.21376 0.20463 0.12199 1.17436 0.81397 0.75197 0.57043 0.89805 0.92916 0.79018 -0.02780 0.19848 0.20014 1.17433 0.81409 0.75046 0.54268 0.89496 0.91637 0.82047 0.02483 0.18172 0.22960 1.17437 0.81406 0.75529 0.53953 0.94170 0.90164 0.77550 0.08210 0.13602 0.21270 1.17434 0.81409 0.74904 0.54281 0.91685 0.90502 0.80767 0.02589 0.19575 0.24723 1.17446 0.81399 0.74368 0.67382 0.83647 0.85433 0.85404 -0.02752 0.01287 0.19621 1.17441 0.81408 0.75661 0.52478 0.94995 0.86868 0.78746 0.15267 -0.01518 0.17154 1.17442 0.81412 0.75622 0.53314 0.91371 0.91069 0.77936 -0.02289 0.14073 0.22496 1.17441 0.81412 0.75457 0.53336 0.92089 0.90258 0.78223 0.06370 0.07660 0.21103 1.17441 0.81417 0.75499 0.53438 0.93865 0.88481 0.78268 0.13682 0.02064 0.20536 0.51695 0.22248 0.50778 0.25522 0.50743 0.24978 0.50747 0.24567 0.50438 0.19699 0.50984 0.22788 0.51096 0.21029 0.51860 0.24956 0.51070 0.22763 0.51535 0.25404 0.51593 0.25662 0.51542 0.25193 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 O O N 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 -0.051105 -0.237203 -0.241887 -0.277943 -0.114586 0.108525 0.146657 0.226113 0.478479 -0.665907 -0.298950 -0.349505 -0.332900 -0.378689 -0.132358 -0.184994 -0.224467 -0.233494 -0.246901 0.260570 0.237001 0.242785 0.246865 0.298636 0.262284 0.278758 0.231841 0.261669 0.230609 0.227450 0.232647 0.00000 7.05907170e-01 -1.63425932e+00 3.65666049e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7942 -4.1539 0.0929 4.5258 -108.6312 -115.0028 -119.6074 4.8310 -2.2992 6.6298 5.7826 -0.5890 -5.1936 4.8310 -2.2992 6.6298 181.7500 -41.2823 13.1404 49.9251 -42.1372 29.0269 25.7005 -11.2128 9.6468 21.2567 -6915.0706 -1380.7286 -408.5687 403.9439 -144.1864 209.2902 28.7909 -63.4246 0.6192 -1387.1351 -1333.6767 -294.9104 22.8853 -10.2397 69.0079 0 -1242.9655136 5.888E-9 5.963E-5 4.2992291,-0.4379052,-3.861324,3.5917264,-1.7093935,4.9290788 C01 [X(C15H12Cl1N1O2)] 0.7059072 -1.6342593 0.0365666 @ -0.000004993 0.000001160 -0.000013989 -0.000143350 -0.000066293 0.000226641 0.000041902 0.000040931 0.000029914 -0.000100084 -0.000241381 0.000020601 0.000147136 0.000219826 -0.000174328 -0.000058219 0.000012079 0.000003825 -0.000001795 0.000025810 -0.000127895 -0.000010143 -0.000027408 0.000019012 0.000107008 0.000073180 0.000072908 0.000047394 -0.000025469 0.000007532 0.000063011 -0.000027421 0.000016434 -0.000054343 0.000003822 0.000013488 -0.000053498 -0.000018496 -0.000006187 -0.000008431 -0.000003625 -0.000008536 -0.000042075 0.000038616 -0.000033715 0.000017928 -0.000031369 0.000011149 0.000007438 0.000021103 -0.000003304 0.000000220 -0.000007631 -0.000033079 0.000007606 0.000007581 0.000038980 -0.000014362 0.000030937 -0.000012901 0.000053632 -0.000010762 -0.000039299 0.000005296 -0.000028892 0.000012976 0.000013880 0.000004390 0.000004408 -0.000004046 0.000012965 -0.000021832 0.000011507 -0.000012118 -0.000002620 -0.000001680 0.000016596 0.000005099 -0.000033983 -0.000031615 -0.000019585 -0.000025722 -0.000003869 -0.000009691 0.000002302 0.000020949 0.000006165 0.000011944 -0.000008271 0.000014927 0.000018520 0.000014672 0.000002903 261.61899999999986 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,5,15,9,6,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s5;s6;s8;s9;s9;s1s11;s12s15;s13;s14;s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029206 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,5,15,9,6,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s5;s6;s8;s9;s9;s1s11;s12s15;s13;s14;s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14039.inp" -scrdir="/scratch/" chk=000029206-Freq.chk nprocshared=8 mem=31GB #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 000029206 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 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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| 0.000273 0.000074 0.008181 0.002485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.169323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.9144604564 222 516 222 71 71 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 0 261.61899999999986 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,5,15,9,6,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s5;s6;s8;s9;s9;s1s11;s12s15;s13;s14;s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.017253 0.000000 5.446453 4.155929 0.000000 6.526896 2.445955 2.364074 0.000000 6.759720 1.484044 3.667634 1.487813 0.000000 4.110106 2.447912 2.417477 2.447574 2.768625 0.000000 5.299522 2.900844 1.266511 1.415394 2.490556 1.495670 0.000000 4.614666 1.402745 3.681486 2.820721 2.413768 1.419590 2.536499 0.000000 7.794501 3.657756 2.909393 1.442200 2.520554 3.804785 2.510809 4.221325 0.000000 6.912522 2.472015 4.261980 2.527003 1.538064 3.312605 3.200756 3.052756 3.463384 0.000000 2.792129 3.734223 2.868328 3.750308 4.164705 1.416697 2.514410 2.448145 5.009449 4.497044 0.000000 4.108612 2.417730 4.857404 4.229654 3.688874 2.465277 3.830968 1.410487 5.618822 4.122552 2.844421 0.000000 8.076171 4.683590 2.886992 2.488222 3.789147 4.402268 3.011756 5.038434 1.421111 4.812032 5.389425 6.384226 0.000000 8.981284 4.266611 4.208556 2.482353 2.922582 4.918906 3.742950 5.114541 1.420873 3.545502 6.194063 6.485843 2.449526 0.000000 1.822806 4.194656 4.255752 4.874980 4.983972 2.428284 3.791718 2.791984 6.213664 5.245624 1.401453 2.437259 6.652654 7.345676 0.000000 2.792963 3.705527 5.089373 5.086538 4.816782 2.834583 4.323029 2.433169 6.486474 5.115187 2.460421 1.409743 7.092460 7.490291 1.413910 0.000000 9.444079 5.917412 4.165898 3.773653 4.931957 5.808758 4.402418 6.400339 2.450947 5.884371 6.780956 7.747508 1.409032 2.815875 8.054640 8.492289 0.000000 10.229431 5.597277 5.172235 3.775578 4.310011 6.212172 4.934859 6.463345 2.458142 4.915156 7.438253 7.833532 2.825687 1.411969 8.637130 8.828643 2.436131 0.000000 10.446379 6.314394 5.165512 4.288702 5.155334 6.596317 5.211122 7.023790 2.847107 5.941458 7.700822 8.398050 2.456917 2.451220 8.958506 9.282051 1.414519 1.411442 0.000000 7.768188 2.039090 4.457459 2.104001 1.099903 3.774263 3.368268 3.277532 2.570819 2.194847 5.187768 4.445914 3.850248 2.563103 5.970033 5.686262 4.774500 3.821656 4.776377 0.000000 7.692909 3.431068 4.426443 2.774036 2.180140 4.049525 3.576703 4.035785 3.298710 1.103582 5.196953 5.182586 4.658578 3.069640 6.095210 6.113430 5.554619 4.325416 5.433205 2.568509 0.000000 7.401730 2.707166 5.308693 3.468283 2.176078 4.058584 4.184580 3.452645 4.360892 1.102994 5.203315 4.251974 5.743147 4.256395 5.728218 5.348307 6.762050 5.567143 6.702177 2.507836 1.795665 0.000000 6.042456 2.761276 3.961437 2.825891 2.193810 2.829787 2.984682 2.802538 3.963778 1.103143 3.774577 3.755544 5.173986 4.308331 4.486028 4.503203 6.355035 5.683299 6.583489 3.112265 1.783193 1.793323 0.000000 2.959283 4.608349 2.541663 4.086850 4.790089 2.164266 2.696826 3.431471 5.158887 5.074860 1.093808 3.937499 5.335027 6.398666 2.191948 3.461801 6.663614 7.543615 7.667930 5.809841 5.598580 5.903948 4.320174 0.000000 4.978708 2.634816 5.805510 4.849702 4.042019 3.449426 4.700243 2.169737 6.177925 4.464509 3.937678 1.093387 7.025424 6.895715 3.438159 2.185818 8.334588 8.227685 8.879312 4.598932 5.562938 4.336136 4.273557 5.030567 0.000000 7.371347 4.762953 2.342719 2.717921 4.131615 4.035873 2.732549 4.839779 2.180901 5.205215 4.818057 6.098962 1.090903 3.440367 6.073469 6.634358 2.171633 3.916513 3.442783 4.389018 5.211370 6.172762 5.380518 4.665305 6.833861 0.000000 9.060610 4.033604 4.718495 2.729961 2.622724 5.004823 4.047661 5.003687 2.195736 2.898314 6.324882 6.310685 3.451106 1.094626 7.376719 7.392725 3.909853 2.160839 3.430857 2.174564 2.323645 3.437990 3.806817 6.643908 6.620020 4.359678 0.000000 2.916013 4.592182 6.156285 6.154515 5.793810 3.928198 5.415733 3.429376 7.553888 6.033728 3.445721 2.177887 8.157367 8.531721 2.180438 1.093697 9.551993 9.874662 10.342168 6.611541 7.060322 6.139574 5.419068 4.362291 2.528601 7.680699 8.394773 0.000000 9.829050 6.765726 4.628169 4.649567 5.890839 6.453026 5.067520 7.135556 3.437815 6.887588 7.287144 8.436868 2.164194 3.911287 8.559354 9.082540 1.095446 3.431715 2.179651 5.776381 6.590783 7.791136 7.286213 7.064325 9.064578 2.487484 5.005249 10.126452 0.000000 11.138562 6.259654 6.174683 4.649558 4.942555 7.087987 5.873861 7.233620 3.445039 5.359804 8.348737 8.575026 3.921149 2.169533 9.514675 9.634515 3.433670 1.095525 2.179211 4.330731 4.661802 5.864151 6.213281 8.492459 8.887089 5.011962 2.471028 10.661240 4.344313 0.000000 11.490451 7.374451 6.163971 5.383629 6.219226 7.680470 6.283797 8.109909 3.942088 6.970723 8.761573 9.477684 3.448440 3.444623 10.028851 10.364456 2.184157 2.181056 1.094983 5.776888 6.404337 7.694967 7.634957 8.687732 9.940163 4.346000 4.332531 11.422046 2.517622 2.517575 0.000000 C15H12ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,5,15,9,6,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s2s6;s4;s5;s6;s8;s9;s9;s1s11;s12s15;s13;s14;s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8505207 0.1733142 0.1524831 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= 10153 NPrTT= 51794 LenC2= 8898 LenP2D= 29183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.67D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1242.63385087022 -1242.49812189025 0.135728979963 -1242.79909632532 -0.300974435067 -1242.90447573532 -0.105379410003 -1242.95960613778 -0.055130402456 -1242.96409778669 -0.004491648908 -1242.96522675934 -0.001128972651 -1242.96533826681 -0.000111507476 -1242.96534846378 -0.000010196971 -1242.96555390322 -0.000205439431 -1242.96555237520 0.000001528013 -1242.96555454546 -0.000002170256 -1242.96555448731 0.000000058151 -1242.96555465396 -0.000000166654 -1242.96555465669 -0.000000002727 -1242.96555465684 -0.000000000151 -1242.96555465686 -0.000000000020 -1242.96555465686 -0.000000000003 -1242.96555466 18 1.237842638843e+03 -5.812325207190e+03 1.883602553234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082489. IVT= 169936 IEndB= 169936 NGot= 4160749568 MDV= 3854211752 LenX= 3854211752 LenY= 3854162027 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= 24753 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921915. 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= 24753 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= 1.12D-14 1.04D-09 XBig12= 6.24D+02 1.25D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 1.56D+02 2.60D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 6.83D-01 1.30D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 6.80D-04 3.15D-03. 77 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.92D-07 3.22D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.79D-11 3.40D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 2.85D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.248 3.396 173.369 3.035 -2.623 96.950 505.908 25.529 386.780 5.173 -29.289 170.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1699.200S Wed May 3 09:54:28 2017 -100.70736 -18.81767 -18.75047 -14.06029 -10.02252 -10.02109 -9.99122 -9.97605 -9.96430 -9.94157 -9.93928 -9.93380 -9.93241 -9.92021 -9.91751 -9.91446 -9.91388 -9.91263 -9.91133 -9.18634 -7.01222 -6.99829 -6.99800 -1.00643 -0.96259 -0.88098 -0.82181 -0.78292 -0.77479 -0.72230 -0.71997 -0.68973 -0.68574 -0.67018 -0.61731 -0.61029 -0.56939 -0.56239 -0.55522 -0.51835 -0.50762 -0.48340 -0.46028 -0.44544 -0.44422 -0.44064 -0.42311 -0.41146 -0.40980 -0.39661 -0.39278 -0.38213 -0.37708 -0.37513 -0.36129 -0.35929 -0.35536 -0.34993 -0.33675 -0.32819 -0.32577 -0.31680 -0.30619 -0.27366 -0.27293 -0.27026 -0.25139 -0.23693 -0.21990 -0.21520 -0.20635 -0.09771 -0.05439 -0.04641 -0.04362 -0.02002 -0.00524 0.03558 0.06450 0.08319 0.08710 0.09093 0.09731 0.10507 0.10900 0.11749 0.12941 0.13065 0.13517 0.14078 0.14160 0.15145 0.15681 0.16539 0.16937 0.17347 0.19006 0.20070 0.21068 0.21790 0.21964 0.22973 0.24036 0.24785 0.25433 0.27105 0.27279 0.27485 0.28273 0.28493 0.28923 0.30535 0.31199 0.31900 0.32453 0.33354 0.33681 0.34082 0.35248 0.35651 0.35723 0.36043 0.36722 0.37291 0.37989 0.38409 0.38952 0.39254 0.40026 0.40245 0.40879 0.41330 0.41634 0.42617 0.43784 0.44161 0.44625 0.46575 0.47924 0.49140 0.49693 0.51359 0.52078 0.52366 0.54175 0.56062 0.58820 0.60307 0.60971 0.61680 0.62399 0.62501 0.63791 0.64926 0.65695 0.68498 0.68891 0.69892 0.72171 0.74573 0.75105 0.78248 0.80817 0.83242 0.84412 0.86883 0.87541 0.90190 0.90697 0.92398 0.93666 0.94222 0.95533 0.97170 0.98611 0.99089 1.01090 1.03275 1.04027 1.04560 1.06442 1.09405 1.10979 1.11717 1.12564 1.14432 1.15042 1.17117 1.18683 1.20363 1.26972 1.29297 1.31425 1.32209 1.41678 1.48467 1.52449 1.69138 1.78815 5.87169 5.90361 5.90668 8.81350 22.24978 22.32024 22.46723 22.48818 22.54212 22.54730 22.54908 22.57610 22.59762 22.62600 22.64255 22.67063 22.67897 22.75958 22.76502 31.53106 41.54317 41.56379 217.71678 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 O O N 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 -0.051073 -0.237177 -0.241857 -0.277812 -0.114665 0.108422 0.146565 0.226159 0.478371 -0.665923 -0.298923 -0.349472 -0.332862 -0.378643 -0.132423 -0.184984 -0.224480 -0.233502 -0.246925 0.260579 0.237007 0.242797 0.246886 0.298632 0.262293 0.278772 0.231838 0.261670 0.230611 0.227460 0.232659 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 Cl O O N C C C C C C C C C C C C C C C -0.051073 -0.237177 -0.241857 -0.277812 0.145914 0.108422 0.146565 0.226159 0.478371 0.060767 -0.000291 -0.087180 -0.054090 -0.146805 -0.132423 0.076686 0.006131 -0.006042 -0.014266 0.00000 8.24670813e-01 1.57793728e+00 -2.17526556e-02 3.02248361e+02 3.39605762e+00 1.73369043e+02 3.03454833e+00 -2.62265750e+00 9.69496082e+01 -4.4407 -0.0012 0.0009 0.0021 7.0926 8.8767 37.7821 49.0866 69.1836 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 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 37.7531 49.0715 69.1817 107.0004 138.6685 148.3966 164.8946 177.6446 224.8632 244.0558 268.7579 300.1081 333.2763 343.4328 352.2500 401.2810 408.0075 428.0384 454.5817 501.5199 520.2617 539.2519 542.9404 597.2610 605.2959 615.2637 673.9500 685.9156 692.1739 712.5460 755.5553 766.0533 796.9271 824.8581 828.4406 856.5156 871.2539 903.2157 919.7599 952.2174 964.9517 973.1914 986.0410 991.1408 1020.3349 1042.0727 1061.7085 1078.0003 1091.2421 1105.6805 1119.7035 1154.7770 1176.2738 1200.3862 1208.9243 1218.2084 1253.1056 1281.0294 1328.3277 1343.0714 1373.1342 1384.5434 1392.5058 1396.6063 1411.0358 1444.5189 1452.9066 1464.5583 1471.5551 1487.4238 1567.6269 1588.0392 1597.7134 1607.9838 1616.4778 3002.6650 3089.1863 3103.0229 3113.4223 3130.5370 3140.6256 3153.7114 3162.6858 3168.1237 3173.1256 3181.8390 3198.3257 7.6955 4.1490 5.7629 5.0448 6.4634 4.2126 5.5239 5.9585 1.0968 4.9315 5.1431 4.4315 5.9708 7.1148 10.8967 3.5826 3.9974 3.5613 5.4309 4.6261 4.1402 4.4286 4.0426 6.3554 6.7731 6.2388 4.9210 6.1309 1.9788 4.4313 2.9046 2.4679 3.9199 1.5554 1.2830 3.3454 5.5829 1.4381 1.4186 1.3497 1.3884 3.2579 4.5464 1.4178 3.0706 2.1676 1.7653 2.2248 1.8429 2.0944 2.3479 2.0732 1.0508 1.2077 2.8565 2.9237 1.4624 2.8223 1.3234 1.3335 2.7016 7.4781 1.3042 2.5639 3.9951 2.3222 2.5810 1.0601 1.0883 2.2168 8.5632 6.8038 8.9240 6.7953 7.1941 1.0357 1.0917 1.0989 1.0987 1.0849 1.0891 1.0938 1.0888 1.0999 1.0927 1.0977 1.0951 0.0065 0.0059 0.0163 0.0340 0.0732 0.0547 0.0885 0.1108 0.0327 0.1731 0.2189 0.2352 0.3907 0.4944 0.7966 0.3399 0.3921 0.3844 0.6612 0.6856 0.6603 0.7587 0.7021 1.3357 1.4621 1.3915 1.3169 1.6995 0.5586 1.3256 0.9770 0.8533 1.4668 0.6235 0.5188 1.4460 2.4969 0.6912 0.7070 0.7210 0.7617 1.8179 2.6044 0.8206 1.8835 1.3868 1.1724 1.5233 1.2930 1.5085 1.7343 1.6289 0.8566 1.0253 2.4597 2.5564 1.3529 2.7288 1.3758 1.4173 3.0012 8.4461 1.4900 2.9464 4.6865 2.8549 3.2101 1.3397 1.3886 2.8896 12.3986 10.1093 13.4218 10.3520 11.0756 5.5017 6.1380 6.2341 6.2748 6.2646 6.3293 6.4096 6.4164 6.5046 6.4825 6.5480 6.6001 1.4353 0.1868 0.0737 0.5921 2.0396 1.9821 1.1143 1.4713 0.3677 1.4516 2.0309 0.2430 0.2638 6.7929 1.6145 3.2115 0.7328 6.3832 12.7448 14.3039 2.3660 8.1700 6.5115 34.9189 30.3455 2.6183 10.0059 11.1544 34.6461 11.6726 13.7692 60.5006 22.4181 44.9435 4.1172 25.9293 4.3699 2.6559 12.1317 1.6729 0.1633 14.6781 0.2259 0.4261 21.4286 8.4866 9.9668 36.4767 7.3847 19.0632 28.3352 37.6655 0.2257 4.1120 35.5806 40.0700 60.0756 402.4659 6.8852 52.8888 42.6557 2.5583 35.1683 36.8960 206.6348 10.2005 122.1989 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