Gaussian 09 GINC-KIMIK2031 CBGUSER 000287272 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.6064999999998 0 1 AuxInfo=1/0/N:14,12,15,20,17,10,19,9,8,13,18,16,11,21,1,7,3,4,5,6,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s8;s10;s12;s13s14;s1s11;s11;s7;s16s18;s17s18;s3s4s13;s9;s9;s10;s12;s14;s17;s15;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22042.inp" -scrdir="/scratch/" chk=000287272.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287272 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 16 9 11 21 31 21 7 7 18 9 10 12 22 23 13 24 16 17 14 25 15 21 15 26 28 19 20 27 19 20 29 30 1.7081 1.4679 1.3578 1.381 0.996 1.2094 1.221 1.2198 1.4719 1.5038 1.4005 1.4035 1.1064 1.1064 1.4014 1.0935 1.4226 1.4038 1.3976 1.0965 1.4044 1.4795 1.3965 1.0908 1.0942 1.3851 1.3936 1.0872 1.4105 1.4042 1.0988 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 21 5 5 6 9 9 10 2 2 2 8 8 22 8 8 13 2 2 16 8 8 14 10 10 15 12 12 15 13 13 14 1 1 11 11 11 20 7 7 19 16 16 18 17 17 18 3 3 4 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 31 6 18 18 10 12 12 8 22 23 22 23 23 13 24 24 16 17 17 14 25 25 15 21 21 15 26 26 14 28 28 11 19 19 20 27 27 19 20 20 18 29 29 18 30 30 4 13 13 118.634 112.0279 124.884 117.4246 117.6914 118.4908 121.3845 120.1247 104.7794 108.2178 108.2181 112.0547 112.0585 111.169 119.4018 121.2303 119.3679 112.9218 126.455 120.6232 120.0634 119.6669 120.2697 120.6279 121.1518 118.2203 120.2611 119.8376 119.9013 119.5211 119.6983 120.7806 119.0992 120.7085 120.1923 119.0862 121.3276 119.5861 119.1941 119.5415 121.2644 118.7734 121.2294 119.9972 120.0604 120.4981 119.4414 119.1351 111.5148 129.3501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 31 31 5 5 6 6 10 10 10 12 12 12 9 9 12 12 9 9 10 10 8 8 24 24 2 2 17 17 2 2 16 16 8 8 25 25 10 10 21 21 10 10 15 15 12 12 26 26 1 1 11 11 11 11 27 27 7 7 20 20 7 7 19 19 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 9 9 11 11 21 21 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 22 23 16 17 4 13 19 20 19 20 2 22 23 2 22 23 13 24 13 24 14 25 14 25 15 21 15 21 1 19 1 19 20 27 20 27 15 26 15 26 14 28 14 28 3 4 3 4 13 28 13 28 18 29 18 29 18 30 18 30 16 29 16 29 17 30 17 30 179.9981 60.2845 -60.2838 -179.9886 0.0119 0.001 -179.9995 -179.9876 0.0125 0.0125 -179.9874 179.9087 -62.9788 62.7939 -0.0951 117.0174 -117.2099 179.9945 -0.0046 -0.0017 179.9992 -179.9961 0.0071 0.0 -179.9967 0.0022 -179.9994 -179.9988 -0.0003 0.0018 -179.9986 -179.9987 0.001 179.9985 -0.0006 -0.001 179.9999 0.0014 -179.9986 179.998 -0.0019 -0.0008 179.9985 -179.9994 0.0 0.0214 -179.9792 -179.9801 0.0193 -0.0009 179.9998 179.999 -0.0003 179.9992 -0.0003 -0.0004 -179.9999 0.0005 -179.999 179.9996 0.0 -179.9999 -0.0004 0.0 179.9994 179.9998 -0.0006 0.0 179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 11325 NPrTT= 58440 LenC2= 9020 LenP2D= 28771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.11D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00741 0.00800 0.01037 0.01509 0.01626 0.01744 0.01907 0.01942 0.01986 0.02005 0.02030 0.02051 0.02056 0.02074 0.02081 0.02087 0.02088 0.02112 0.02112 0.02125 0.02128 0.02162 0.02200 0.05963 0.06443 0.07296 0.09813 0.11771 0.13787 0.15606 0.15654 0.15995 0.16000 0.16002 0.16009 0.16017 0.16051 0.17743 0.20948 0.22004 0.22406 0.23299 0.23517 0.24230 0.24827 0.24904 0.24990 0.25000 0.25001 0.25085 0.25370 0.25663 0.27295 0.27874 0.28433 0.32961 0.32980 0.33100 0.33878 0.33941 0.34001 0.34333 0.34502 0.34708 0.34828 0.35190 0.36174 0.37721 0.40285 0.41647 0.41880 0.42518 0.43695 0.44976 0.45194 0.45451 0.45748 0.46115 0.46266 0.48271 0.48917 0.49327 0.52134 0.74485 0.95250 0.99858 RFO step: Lambda=-1.52488867D-07. 1 2 0.00155117 0.00000095 0.00000059 0.00000028 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 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 3.41841 2.78414 2.61178 2.65725 1.87948 2.36996 2.44338 2.44257 2.79002 2.87059 2.67019 2.67549 2.09729 2.09559 2.67568 2.07012 2.69476 2.68551 2.67405 2.06604 2.68168 2.81140 2.66100 2.06904 2.06870 2.64041 2.65653 2.06505 2.67376 2.66456 2.06482 2.06499 2.07370 1.89655 2.16610 2.05748 2.05961 2.06698 2.12810 2.08803 1.89039 1.90207 1.90952 1.93265 1.93295 1.89596 2.09717 2.11494 2.07107 2.03208 2.17830 2.07281 2.09594 2.08073 2.10650 2.09700 2.12398 2.06220 2.10230 2.08739 2.09349 2.08591 2.07429 2.12298 2.07796 2.08592 2.11930 2.10375 2.09902 2.08041 2.07280 2.08524 2.12515 2.06645 2.12481 2.09193 2.07891 2.12077 2.08350 2.12050 1.96510 2.19759 3.12528 1.02143 -1.04929 -3.12635 0.01622 0.00135 -3.14039 -3.14147 0.00072 0.00029 -3.14070 3.01925 -1.17923 0.92523 -0.13569 1.94902 -2.22971 3.12290 -0.01937 -0.00566 3.13526 -3.12511 0.02313 0.00298 -3.13196 0.00390 -3.14052 -3.13703 0.00173 0.00295 -3.14025 -3.13956 0.00043 3.14004 -0.00106 -0.00056 3.14152 0.00151 -3.13958 3.13635 -0.00473 0.00058 3.14009 -3.13828 0.00123 0.00061 -3.14114 3.13943 -0.00232 -0.00328 3.14046 3.13780 -0.00165 3.13998 -0.00090 0.00000 -3.14089 0.00025 3.14158 3.14136 -0.00049 -3.14129 -0.00040 -0.00031 3.14058 3.14116 -0.00017 0.00019 -3.14115 -0.00001 -0.00003 0.00016 -0.00001 0.00001 0.00003 -0.00008 -0.00013 0.00005 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00002 0.00000 0.00000 -0.00007 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00043 -0.00004 0.00003 0.00003 -0.00008 -0.00012 0.00029 -0.00006 -0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00013 -0.00015 -0.00006 0.00002 -0.00003 -0.00029 -0.00007 -0.00002 0.00000 0.00004 0.00006 -0.00002 -0.00012 -0.00005 -0.00002 -0.00004 -0.00018 -0.00026 -0.00002 -0.00001 0.00003 0.00018 -0.00014 -0.00005 -0.00003 0.00015 0.00000 -0.00001 0.00000 -0.00011 -0.00001 -0.00001 0.00002 -0.00008 -0.00010 0.00018 0.00005 -0.00001 -0.00004 0.00004 -0.00009 0.00005 0.00000 -0.00002 0.00002 -0.00004 -0.00006 0.00010 0.00005 -0.00011 0.00007 -0.00013 0.00003 0.00010 -0.00016 -0.00018 0.00035 -0.00032 0.00022 0.00009 -0.00014 0.00007 0.00007 -0.00022 0.00005 0.00017 -0.00057 -0.00063 -0.00059 0.00016 0.00021 0.00010 -0.00015 -0.00013 -0.00016 -0.00011 -0.00014 0.00168 0.00184 0.00170 0.00188 0.00204 0.00190 0.00028 0.00031 0.00009 0.00012 -0.00026 -0.00036 -0.00006 -0.00016 -0.00005 0.00000 -0.00008 -0.00003 -0.00007 -0.00001 -0.00011 -0.00006 0.00002 0.00006 0.00007 0.00011 0.00000 -0.00002 0.00010 0.00008 -0.00001 0.00003 -0.00006 -0.00002 0.00013 -0.00013 0.00018 -0.00008 0.00004 0.00000 0.00005 0.00001 0.00005 0.00006 0.00000 0.00000 -0.00003 -0.00001 -0.00006 -0.00004 0.00002 0.00002 0.00005 0.00005 0.00000 -0.00002 -0.00003 -0.00005 -0.00004 -0.00003 0.00009 0.00005 0.00000 0.00002 -0.00008 -0.00012 0.00011 0.00000 -0.00001 0.00008 0.00001 0.00001 0.00006 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00008 0.00003 -0.00001 0.00010 -0.00003 -0.00003 0.00001 -0.00022 0.00011 0.00009 0.00001 -0.00010 0.00006 -0.00003 -0.00003 0.00004 0.00005 -0.00018 0.00001 0.00002 0.00006 0.00002 -0.00002 0.00000 -0.00008 -0.00002 0.00010 0.00003 0.00003 -0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00007 0.00003 -0.00009 -0.00004 0.00003 0.00001 0.00006 -0.00002 -0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00004 -0.00007 -0.00007 0.00009 -0.00002 0.00019 0.00013 0.00013 0.00097 0.00103 -0.00007 0.00009 -0.00007 -0.00011 -0.00001 -0.00005 -0.00071 -0.00063 -0.00053 -0.00068 -0.00059 -0.00050 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00003 -0.00011 0.00005 0.00019 0.00012 0.00025 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00008 0.00010 -0.00008 0.00010 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00005 0.00004 0.00003 -0.00005 0.00002 -0.00018 -0.00012 -0.00001 0.00000 0.00003 0.00004 0.00001 -0.00005 -0.00003 -0.00009 -0.00010 -0.00009 0.00052 0.00002 0.00003 0.00005 -0.00017 -0.00024 0.00039 -0.00006 -0.00004 0.00006 0.00002 0.00005 0.00002 -0.00003 -0.00017 -0.00015 -0.00007 0.00001 0.00000 -0.00027 -0.00004 -0.00001 0.00000 0.00012 0.00009 -0.00002 -0.00002 -0.00008 -0.00005 -0.00003 -0.00039 -0.00014 0.00008 -0.00001 -0.00007 0.00025 -0.00017 -0.00008 0.00001 0.00020 -0.00018 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00002 -0.00015 -0.00013 0.00028 0.00007 0.00002 -0.00010 0.00001 -0.00007 0.00005 -0.00002 -0.00002 0.00004 -0.00001 -0.00008 0.00008 0.00011 -0.00008 -0.00003 -0.00017 0.00007 0.00010 -0.00010 -0.00021 0.00031 -0.00027 0.00021 0.00006 -0.00011 0.00011 0.00001 -0.00029 0.00014 0.00015 -0.00038 -0.00050 -0.00046 0.00113 0.00124 0.00002 -0.00006 -0.00020 -0.00027 -0.00011 -0.00018 0.00097 0.00122 0.00117 0.00120 0.00144 0.00140 0.00028 0.00032 0.00006 0.00010 -0.00026 -0.00037 -0.00003 -0.00014 -0.00003 0.00001 -0.00007 -0.00003 -0.00004 -0.00006 -0.00014 -0.00017 0.00007 0.00025 0.00019 0.00036 -0.00002 -0.00002 0.00010 0.00009 -0.00001 0.00002 -0.00006 -0.00003 0.00005 -0.00003 0.00010 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00008 0.00001 -0.00025 -0.00016 0.00001 0.00001 0.00008 0.00008 0.00001 -0.00008 -0.00006 -0.00015 3.41831 2.78405 2.61230 2.65727 1.87952 2.37001 2.44322 2.44233 2.79041 2.87053 2.67015 2.67555 2.09731 2.09563 2.67569 2.07010 2.69459 2.68536 2.67398 2.06605 2.68168 2.81113 2.66095 2.06902 2.06870 2.64053 2.65662 2.06503 2.67374 2.66448 2.06477 2.06496 2.07330 1.89641 2.16618 2.05747 2.05954 2.06723 2.12793 2.08795 1.89040 1.90227 1.90935 1.93265 1.93297 1.89592 2.09719 2.11491 2.07109 2.03193 2.17817 2.07309 2.09602 2.08075 2.10640 2.09701 2.12391 2.06226 2.10228 2.08737 2.09353 2.08590 2.07421 2.12307 2.07807 2.08584 2.11927 2.10358 2.09909 2.08052 2.07270 2.08503 2.12546 2.06617 2.12502 2.09200 2.07880 2.12088 2.08351 2.12021 1.96524 2.19774 3.12490 1.02093 -1.04975 -3.12522 0.01746 0.00137 -3.14045 3.14152 0.00045 0.00018 -3.14088 3.02022 -1.17801 0.92640 -0.13450 1.95046 -2.22831 3.12317 -0.01905 -0.00561 3.13535 -3.12537 0.02276 0.00295 -3.13210 0.00387 -3.14051 -3.13711 0.00170 0.00291 -3.14031 -3.13970 0.00026 3.14012 -0.00082 -0.00037 -3.14130 0.00149 -3.13960 3.13644 -0.00464 0.00057 3.14011 -3.13834 0.00120 0.00066 -3.14117 3.13952 -0.00231 -0.00324 3.14046 3.13785 -0.00164 3.13999 -0.00089 0.00003 -3.14085 0.00018 -3.14159 3.14112 -0.00065 -3.14128 -0.00038 -0.00023 3.14067 3.14117 -0.00025 0.00013 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000024 0.006466 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.583054e-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 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 16 9 11 21 31 21 7 7 18 9 10 12 22 23 13 24 16 17 14 25 15 21 15 26 28 19 20 27 19 20 29 30 1.8089 1.4733 1.3821 1.4062 0.9946 1.2541 1.293 1.2926 1.4764 1.5191 1.413 1.4158 1.1098 1.1089 1.4159 1.0955 1.426 1.4211 1.415 1.0933 1.4191 1.4877 1.4081 1.0949 1.0947 1.3972 1.4058 1.0928 1.4149 1.41 1.0927 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 9 21 5 5 6 9 9 10 2 2 2 8 8 22 8 8 13 2 2 16 8 8 14 10 10 15 12 12 15 13 13 14 1 1 11 11 11 20 7 7 19 16 16 18 17 17 18 3 3 4 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 31 6 18 18 10 12 12 8 22 23 22 23 23 13 24 24 16 17 17 14 25 25 15 21 21 15 26 26 14 28 28 11 19 19 20 27 27 19 20 20 18 29 29 18 30 30 4 13 13 118.8141 108.6643 124.1085 117.8848 118.0067 118.4293 121.9311 119.6353 108.3114 108.9807 109.4076 110.7328 110.7502 108.6307 120.1592 121.1773 118.6635 116.4297 124.8072 118.7631 120.0885 119.217 120.6934 120.1493 121.695 118.1555 120.453 119.5987 119.9482 119.5139 118.848 121.6381 119.0582 119.5146 121.4271 120.5363 120.265 119.1987 118.7626 119.4753 121.7621 118.3986 121.7424 119.8589 119.1127 121.5113 119.3759 121.4956 112.592 125.9124 -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 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 11 11 11 9 9 31 31 5 5 6 6 10 10 10 12 12 12 9 9 12 12 9 9 10 10 8 8 24 24 2 2 17 17 2 2 16 16 8 8 25 25 10 10 21 21 10 10 15 15 12 12 26 26 1 1 11 11 11 11 27 27 7 7 20 20 7 7 19 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 9 9 11 11 21 21 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 22 23 16 17 4 13 19 20 19 20 2 22 23 2 22 23 13 24 13 24 14 25 14 25 15 21 15 21 1 19 1 19 20 27 20 27 15 26 15 26 14 28 14 28 3 4 3 4 13 28 13 28 18 29 18 29 18 30 18 30 16 29 16 29 17 30 17 179.0651 58.5238 -60.1201 -179.1267 0.9291 0.0773 -179.931 180.007 0.0413 0.0168 -179.9488 172.99 -67.565 53.0118 -7.7746 111.6704 -127.7528 178.9289 -1.1096 -0.3245 179.637 -179.0558 1.3253 0.1706 -179.4483 0.2237 -179.9384 -179.7388 0.0991 0.1688 -179.923 -179.8835 0.0247 179.9111 -0.0609 -0.0318 -180.0039 0.0864 -179.8844 179.6995 -0.2713 0.0332 179.9139 -179.8103 0.0704 0.0349 -179.9738 179.8759 -0.1329 -0.1878 179.9349 179.7829 -0.0944 179.9076 -0.0517 -0.0003 -179.9595 0.0146 -180.0005 179.9869 -0.0282 -179.9827 -0.0227 -0.0179 179.9422 179.9754 -0.0098 0.0108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6064999999998 AuxInfo=1/0/N:14,12,15,20,17,10,19,9,8,13,18,16,11,21,1,7,3,4,5,6,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s8;s10;s12;s13s14;s1s11;s11;s7;s16s18;s17s18;s3s4s13;s9;s9;s10;s12;s14;s17;s15;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792626 0.000000 8.801439 6.331143 0.000000 9.221552 7.198125 2.235235 0.000000 6.252477 6.283678 11.725390 13.144852 0.000000 5.245726 6.236209 12.306525 13.417021 2.163875 0.000000 5.177461 5.601306 11.428176 12.677685 1.221018 1.219783 0.000000 4.690195 2.354231 4.112800 4.845913 8.439635 8.574696 7.874988 0.000000 4.243852 1.467933 5.006993 6.148199 7.013915 7.333573 6.535867 1.503777 0.000000 6.089913 3.675270 2.712291 3.658573 9.486924 9.811725 9.032229 1.400510 2.496402 0.000000 2.702765 1.357757 7.437712 8.477663 4.931156 4.940725 4.251302 3.641548 2.430755 4.877278 0.000000 4.114487 2.618504 4.968417 5.110525 8.896352 8.687735 8.164011 1.403469 2.535603 2.429842 3.965218 0.000000 6.854792 4.767124 2.365334 2.433294 10.799932 10.993852 10.281354 2.419172 3.786452 1.401392 6.059250 2.792884 0.000000 5.188904 4.014377 4.784846 4.319564 10.285604 10.006481 9.529499 2.426573 3.814453 2.806502 5.355966 1.397599 2.419804 0.000000 6.479771 4.909153 3.658502 2.926122 11.165339 11.087103 10.509313 2.804457 4.308038 2.437541 6.264767 2.422959 1.404403 1.396525 0.000000 1.708080 2.317760 8.643887 9.469811 4.709795 4.114140 3.749304 4.649687 3.686870 5.992044 1.422637 4.587264 7.037198 5.892660 7.001518 0.000000 4.013027 2.465645 7.669314 9.022088 4.122880 4.729557 3.765787 4.360014 2.899736 5.364044 1.403837 5.019888 6.684837 6.412774 7.138153 2.455465 0.000000 3.992246 4.130154 10.023898 11.219906 2.304929 2.307127 1.471850 6.407018 5.088496 7.582545 2.779463 6.702229 8.816944 8.074604 9.038851 2.405945 2.423742 0.000000 2.693014 3.606019 9.863685 10.800735 3.573517 2.730863 2.486148 5.959984 4.858917 7.263720 2.433984 5.969695 8.367925 7.277384 8.380005 1.385086 2.834323 1.410456 0.000000 4.513619 3.698198 9.025929 10.414877 2.730080 3.571670 2.485231 5.737513 4.290777 6.757218 2.411421 6.308621 8.076950 7.706218 8.497307 2.805982 1.393594 1.404245 2.452983 0.000000 8.325275 6.134283 1.380994 1.209444 11.975151 12.315642 11.541243 3.785340 5.005466 2.509594 7.376597 4.272029 1.479526 3.760432 2.475161 8.434885 7.855236 10.092100 9.739039 9.245564 0.000000 4.763055 2.096305 5.079532 6.408423 6.873362 7.372475 6.502471 2.176003 1.106416 2.848482 2.712327 3.259826 4.166814 4.458477 4.828028 4.020883 2.849807 5.110287 5.057327 4.185183 5.244801 0.000000 4.763279 2.096306 5.077671 6.407202 6.873243 7.372591 6.502474 2.176047 1.106412 2.847264 2.712325 3.260991 4.166040 4.459361 4.828123 4.021002 2.849650 5.110290 5.057422 4.185076 5.243487 1.825497 0.000000 6.746927 4.111067 2.339200 3.930233 9.407277 9.971452 9.089448 2.178340 2.712483 1.093484 5.132400 3.428796 2.159314 3.899849 3.422131 6.392520 5.333125 7.685524 7.565676 6.696982 2.721111 2.810966 2.808686 0.000000 3.062655 2.205624 6.035765 6.190628 8.282727 7.864821 7.450551 2.166931 2.749340 3.420723 3.421678 1.096547 3.889419 2.168111 3.417728 3.754184 4.664549 6.019936 5.134072 5.831836 5.368569 3.494169 3.496022 4.333683 0.000000 5.214286 4.621067 5.762129 4.998570 10.775663 10.286415 9.928989 3.414228 4.692142 3.897306 5.899700 2.158743 3.409973 1.090809 2.158458 6.202732 7.080741 8.508236 7.565528 8.302023 4.632325 5.355633 5.356900 4.990656 2.493061 0.000000 4.879778 2.780656 6.958841 8.501674 4.776862 5.683839 4.633255 4.124935 2.624762 4.890724 2.177081 5.054791 6.272339 6.400324 6.924664 3.448368 1.087153 3.406704 3.921448 2.149432 7.305797 2.393471 2.393128 4.661695 4.933725 7.197702 0.000000 7.359455 5.970070 4.022242 2.633815 12.240847 12.106841 11.562343 3.898587 5.402066 3.424596 7.327718 3.419107 2.166157 2.170600 1.094187 8.003656 8.228072 10.094305 9.387372 9.582745 2.669580 5.899899 5.899992 4.317035 4.327675 2.500260 8.017323 0.000000 2.876116 4.486270 10.806919 11.619414 3.909370 2.425154 2.698404 6.814670 5.826457 8.160922 3.440324 6.651701 9.189649 7.885214 9.074441 2.168885 3.932960 2.178652 1.098828 3.443771 10.598542 6.063470 6.063611 8.538676 5.717159 8.040617 5.020022 10.037004 0.000000 5.611467 4.620305 9.428886 10.984230 2.415181 3.899204 2.689261 6.472753 4.979559 7.356267 3.413993 7.187904 8.722209 8.580082 9.270309 3.903657 2.168113 2.166361 3.440062 1.097961 9.791118 4.748620 4.748449 7.146274 6.802055 9.241121 2.487582 10.363437 4.337711 0.000000 9.796678 7.319647 0.996040 2.347186 12.604661 13.251262 12.349396 5.108642 5.978173 3.708146 8.407025 5.934553 3.250526 5.656195 4.438547 9.629488 8.584467 10.960049 10.837083 9.924620 1.982686 6.006219 6.004231 3.282795 7.010593 6.584616 7.828365 4.620972 11.789886 10.276642 0.000000 0.8084304 0.0969853 0.0866464 -18.77146 -14.22548 -10.04373 -10.01163 -9.99397 -9.98871 -9.97620 -9.95005 -9.94909 -9.94751 -9.94154 -9.93990 -9.93020 -9.92651 -9.92475 -9.92402 -9.21278 -7.03841 -7.02463 -7.02369 -1.17615 -1.04176 -1.03115 -1.00570 -0.95299 -0.86074 -0.81657 -0.81546 -0.76139 -0.73746 -0.71688 -0.70848 -0.67774 -0.63540 -0.62041 -0.59664 -0.57531 -0.54864 -0.53850 -0.52224 -0.50668 -0.50164 -0.49637 -0.48034 -0.46896 -0.44974 -0.44411 -0.43964 -0.42957 -0.42623 -0.41958 -0.41681 -0.40993 -0.40350 -0.40151 -0.39938 -0.36709 -0.35125 -0.34761 -0.33970 -0.32953 -0.32815 -0.32548 -0.31739 -0.29270 -0.28584 -0.27946 -0.26403 -0.25982 -0.25422 -0.24749 -0.24568 -0.24347 -0.23204 -0.12513 -0.09460 -0.07509 -0.06006 -0.04347 -0.00725 -0.00003 0.02548 0.03206 0.06037 0.07495 0.07794 0.08874 0.08915 0.10650 0.12441 0.12932 0.13360 0.13954 0.14503 0.15782 0.16514 0.17101 0.17330 0.18195 0.18737 0.19936 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-8.1186 74.9043 43.9211 -72.0704 47.3511 24.5810 -21.0545 -16043.1935 -399.3556 -1502.1755 575.9320 473.4308 399.6906 -268.3448 483.9778 -210.0931 -2073.3239 -2000.8814 -335.3671 -4.8772 196.0628 108.8733 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 0 297.6064999999998 AuxInfo=1/0/N:14,12,15,20,17,10,19,9,8,13,18,16,11,21,1,7,3,4,5,6,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s8;s10;s12;s13s14;s1s11;s11;s7;s16s18;s17s18;s3s4s13;s9;s9;s10;s12;s14;s17;s15;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939926 0.000000 9.125281 6.441383 0.000000 9.571303 7.315655 2.322227 0.000000 6.415028 6.398719 11.716423 13.240216 0.000000 5.327375 6.357071 12.424876 13.623721 2.284041 0.000000 5.262329 5.669125 11.447930 12.788033 1.292984 1.292552 0.000000 4.950657 2.425785 4.186398 4.893455 8.561775 8.751268 7.977861 0.000000 4.400753 1.473302 5.083011 6.216346 7.084711 7.435072 6.573875 1.519053 0.000000 6.358017 3.741333 2.773415 3.706082 9.542589 9.949182 9.085574 1.413006 2.519489 0.000000 2.794915 1.382093 7.531707 8.600525 5.028881 5.026158 4.290258 3.726333 2.458376 4.945132 0.000000 4.464684 2.743500 5.043743 5.132247 9.137181 8.978981 8.382035 1.415811 2.566522 2.445313 4.117825 0.000000 7.194986 4.873254 2.407891 2.444367 10.904881 11.196344 10.391911 2.451872 3.829107 1.415906 6.170338 2.824464 0.000000 5.593699 4.156567 4.850174 4.309086 10.551485 10.343893 9.782593 2.452687 3.859353 2.823930 5.529318 1.415047 2.442436 0.000000 6.870831 5.042354 3.711640 2.902516 11.363915 11.376236 10.706780 2.838558 4.357110 2.457021 6.417015 2.450515 1.419086 1.408139 0.000000 1.808944 2.387079 8.803934 9.680841 4.789158 4.162379 3.761726 4.802023 3.745589 6.127169 1.426007 4.842006 7.238183 6.188561 7.266535 0.000000 4.113725 2.484357 7.672748 9.072327 4.181372 4.802653 3.777904 4.399661 2.906090 5.368498 1.421112 5.130302 6.723724 6.534464 7.225857 2.450170 0.000000 4.088433 4.193170 10.064597 11.337627 2.374289 2.375440 1.476414 6.508665 5.124614 7.641307 2.813849 6.911264 8.931207 8.315015 9.230463 2.415513 2.427582 0.000000 2.777576 3.684537 9.992111 10.998986 3.648006 2.765962 2.488385 6.108868 4.919162 7.385074 2.462438 6.230941 8.557554 7.584242 8.646541 1.397244 2.838878 1.414892 0.000000 4.630716 3.748777 9.008798 10.469180 2.776230 3.650127 2.493320 5.799034 4.311368 6.768404 2.454756 6.462771 8.128802 7.875562 8.617229 2.821816 1.405776 1.410025 2.467881 0.000000 8.663647 6.237216 1.406157 1.254129 12.027139 12.484327 11.611847 3.826396 5.054618 2.536060 7.476468 4.311778 1.487726 3.789445 2.493903 8.620419 7.872601 10.173437 9.905271 9.262291 0.000000 4.917610 2.113294 5.185118 6.484283 6.910483 7.451823 6.514278 2.175527 1.109839 2.883984 2.737283 3.243754 4.203057 4.457243 4.847316 4.066591 2.842067 5.123007 5.098472 4.181309 5.302029 0.000000 4.938662 2.118050 5.021237 6.400708 6.933014 7.479047 6.539243 2.175064 1.108937 2.783745 2.754642 3.335359 4.142446 4.529772 4.858483 4.089113 2.857195 5.146911 5.123788 4.200459 5.198656 1.802178 0.000000 6.968995 4.149829 2.389629 3.993510 9.381466 10.036268 9.068889 2.190725 2.732612 1.095462 5.162252 3.447174 2.166292 3.919128 3.439916 6.471013 5.293984 7.677166 7.621230 6.647298 2.739997 2.878819 2.687777 0.000000 3.443835 2.341099 6.107281 6.207101 8.596293 8.213202 7.732937 2.170474 2.773322 3.431543 3.604645 1.093303 3.917717 2.185649 3.443648 4.056572 4.815900 6.288613 5.449818 6.043203 5.405063 3.462423 3.604736 4.347859 0.000000 5.652201 4.772904 5.830170 4.979002 11.105744 10.687997 10.244264 3.441675 4.739120 3.918793 6.095701 2.175229 3.436711 1.094887 2.172779 6.541073 7.231010 8.802076 7.927776 8.514500 4.665224 5.347947 5.451150 5.014007 2.513938 0.000000 4.980759 2.767390 6.890379 8.475594 4.830106 5.766802 4.651795 4.099355 2.592199 4.825753 2.186116 5.087697 6.229790 6.433808 6.923752 3.446508 1.092777 3.415822 3.931634 2.160835 7.243131 2.347401 2.351558 4.561903 5.006163 7.254958 0.000000 7.777613 6.110300 4.054593 2.570203 12.452095 12.421637 11.778581 3.933027 5.451284 3.440002 7.489232 3.452255 2.170545 2.190533 1.094708 8.290401 8.319461 10.302451 9.678743 9.709306 2.672667 5.916979 5.928763 4.328051 4.363017 2.529011 8.013639 0.000000 2.935006 4.566349 10.962176 11.854977 3.975601 2.425722 2.691726 6.981336 5.889915 8.304397 3.461233 6.942638 9.413518 8.237707 9.385818 2.180045 3.931301 2.176055 1.092657 3.450127 10.799993 6.106635 6.133514 8.610178 6.062528 8.461178 5.023992 10.382735 0.000000 5.723126 4.660979 9.350911 10.985252 2.433706 3.975984 2.693202 6.505303 4.987813 7.328178 3.454141 7.310124 8.725557 8.709591 9.343476 3.914184 2.185427 2.166541 3.447567 1.092745 9.751415 4.730685 4.747012 7.056186 6.985303 9.414308 2.510117 10.437982 4.335931 0.000000 10.115480 7.433545 0.994580 2.383036 12.602495 13.374767 12.376353 5.176965 6.066053 3.764167 8.509814 5.988955 3.261078 5.684041 4.446497 9.792074 8.604908 11.009011 10.969367 9.921234 1.965094 6.133871 5.964969 3.352910 7.063524 6.609369 7.785337 4.596368 11.946350 10.215222 0.000000 0.7315345 0.0941135 0.0835042 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= 222 222 222 222 222 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 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= 11325 NPrTT= 58440 LenC2= 8925 LenP2D= 28438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1428.59011970086 -1428.57402850965 0.016091191210 -1428.94948910151 -0.375460591867 -1428.86641588046 0.083073221052 -1429.01060313695 -0.144187256491 -1429.02775681552 -0.017153678567 -1429.03789291192 -0.010136096399 -1429.04140784829 -0.003514936367 -1429.04155656799 -0.000148719706 -1429.04156249595 -0.000005927955 -1429.04158038006 -0.000017884111 -1429.04157872030 0.000001659758 -1429.04158095433 -0.000002234032 -1429.04158074203 0.000000212306 -1429.04158099003 -0.000000248003 -1429.04158103989 -0.000000049859 -1429.04158104088 -0.000000000991 -1429.04158104087 0.000000000009 -1429.04158104091 -0.000000000040 -1429.04158104 19 1.424695073269e+03 -6.621106923163e+03 2.135949532596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32404811e+00 3.11478103e-01 8.96000405e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022448991 -0.011265471 -0.041553749 -0.011025873 0.002196657 0.006055281 0.015591943 0.007000281 0.026079634 -0.065721702 -0.005830614 -0.028477740 0.041998010 0.022985716 0.084528242 0.045344559 -0.025913496 -0.083289690 -0.070714277 0.002465952 -0.000649366 0.001351961 0.002171683 0.007729959 0.004519408 -0.002670004 -0.008612223 0.003238718 0.001393718 0.005263868 0.005564300 -0.002921554 -0.009271356 0.010930756 -0.003003296 -0.008919889 -0.009193278 0.001070123 0.002439945 -0.004907362 -0.002311910 -0.008640523 -0.009857022 -0.001297290 -0.005736655 0.019291180 0.009066886 0.033685503 -0.002940847 0.000693522 0.001977453 -0.013202147 0.000419025 -0.000248868 0.013999409 -0.002051097 -0.005197125 0.013368911 0.002403945 0.010018947 0.044918501 0.003068088 0.016278198 -0.001100346 0.000321883 0.003983037 -0.001119886 0.001961776 0.003559813 -0.000557252 0.000177627 0.000618490 -0.002240875 0.000829569 0.002470409 -0.000302307 -0.000749849 -0.002630646 -0.002457045 0.000871734 0.002632626 -0.001068789 0.000412691 0.001282636 -0.001182084 0.001049640 0.003414963 -0.000414097 -0.000912893 -0.003211751 0.000336522 -0.001633041 -0.005579423 0.084528242 0.020306077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1429.06696702416 -1429.06740239351 -0.000435369354 -1429.06740378894 -0.000001395424 -1429.06743550939 -0.000031720452 -1429.06743174245 0.000003766943 -1429.06743628398 -0.000004541535 -1429.06743625667 0.000000027313 -1429.06743635407 -0.000000097402 -1429.06743636112 -0.000000007049 -1429.06743636237 -0.000000001248 -1429.06743636250 -0.000000000131 -1429.06743636249 0.000000000010 -1429.06743636 12 1.423392575199e+03 -6.556537830290e+03 2.104479888825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729075 -18.841838 -18.822138 -18.805573 -18.805421 -18.776667 -14.217582 -10.050067 -10.022391 -10.001140 -9.999014 -9.988602 -9.958783 -9.957275 -9.956252 -9.949435 -9.946879 -9.936987 -9.932121 -9.931868 -9.930688 -9.207846 -7.034069 -7.019797 -7.019127 -1.114707 -1.026856 -1.023883 -0.959371 -0.946287 -0.848336 -0.812484 -0.803401 -0.759618 -0.736961 -0.715640 -0.712039 -0.677875 -0.640298 -0.620475 -0.600092 -0.574814 -0.554223 -0.539779 -0.524051 -0.499521 -0.494933 -0.480795 -0.475356 -0.465169 -0.453659 -0.442307 -0.441103 -0.429034 -0.423082 -0.418877 -0.413505 -0.411224 -0.406046 -0.400852 -0.396497 -0.369106 -0.355566 -0.345804 -0.341180 -0.332355 -0.326451 -0.320954 -0.320711 -0.290652 -0.287719 -0.274443 -0.263117 -0.262899 -0.255007 -0.249010 -0.246034 -0.244201 -0.238768 -0.144011 -0.103872 -0.083159 -0.065363 -0.055036 -0.044573 -0.012502 0.016632 0.028103 0.052500 0.063288 0.064136 0.076967 0.079774 0.096288 0.117900 0.123633 0.125270 0.132438 0.133353 0.142467 0.147883 0.153641 0.164224 0.168944 0.176607 0.186206 0.193830 0.200047 0.212841 0.215137 0.221984 0.238586 0.246886 0.250060 0.253706 0.255589 0.279885 0.284269 0.287198 0.291905 0.300633 0.306887 0.309375 0.312907 0.318092 0.324788 0.330949 0.344533 0.348345 0.351518 0.362140 0.363618 0.367689 0.371718 0.372225 0.382500 0.383528 0.385463 0.395494 0.398815 0.403366 0.419396 0.431637 0.436647 0.452503 0.456716 0.463746 0.466778 0.492691 0.497682 0.517145 0.522461 0.523695 0.533924 0.557976 0.564764 0.573652 0.581756 0.596098 0.609823 0.618504 0.625569 0.637614 0.642945 0.659182 0.661847 0.675260 0.678421 0.686366 0.699690 0.703547 0.726478 0.727921 0.774358 0.781142 0.801885 0.812976 0.817575 0.831010 0.846053 0.863467 0.871482 0.881269 0.904446 0.913612 0.926276 0.943727 0.949851 0.953050 0.987310 1.017392 1.035885 1.049587 1.056664 1.080363 1.083657 1.114767 1.132863 1.164902 1.190942 1.239735 1.264768 1.289060 1.314922 1.345366 1.365131 1.412957 1.458795 1.534325 1.569044 1.708186 1.741693 1.785169 5.853860 5.889086 5.897878 8.813858 22.210334 22.288680 22.457173 22.489239 22.511170 22.537422 22.571958 22.586848 22.593250 22.646571 22.665525 22.694445 22.733352 22.760797 31.337848 41.441272 41.447777 41.524233 41.531191 41.550841 217.717954 137.016889 29.115360 29.116259 29.116793 29.116928 29.117136 22.046873 15.956668 15.956035 15.955078 15.957579 15.954415 15.953499 15.954200 15.954346 15.954326 15.953868 15.953462 15.954438 15.954421 15.955532 21.398462 20.478823 20.497984 20.498444 2.492667 2.506617 2.534463 2.815266 2.848871 1.798689 1.526941 2.343705 1.860705 1.744573 1.671901 2.039318 1.835745 1.910089 1.767897 1.589490 1.509865 2.087878 1.688199 1.616861 1.623846 2.031928 1.515575 1.672711 1.178709 1.610301 1.574734 2.228292 1.671746 1.741836 1.870824 1.827865 1.487699 1.760146 1.343202 1.183564 1.698417 2.051582 1.236451 1.694196 1.733364 1.549526 1.741804 1.831586 2.454382 2.360181 2.363885 1.685000 2.387433 1.274414 1.286157 2.467125 2.586071 1.894177 2.491243 1.806837 1.510823 1.437725 2.006928 2.714081 1.941533 2.302378 1.576091 2.157327 1.831404 1.980893 1.733020 1.747620 1.639272 1.502284 1.726629 1.606560 1.477489 1.905224 2.204538 1.944013 1.936928 1.740147 2.030309 1.518554 2.204738 1.700045 1.575060 1.592301 1.467904 1.369922 1.279127 1.692434 1.956854 1.801106 1.253641 1.374051 1.693952 1.295522 1.762925 1.370847 1.691830 1.414242 1.833576 1.454783 1.853597 2.035891 1.518705 2.277849 1.731679 1.601962 1.551607 2.281839 1.602628 1.986260 2.290258 2.152027 1.604254 2.340625 2.090750 1.589495 2.073807 2.103221 2.706645 1.833788 1.529083 2.133947 1.552978 2.288971 1.741255 2.784875 1.967301 2.529111 2.410407 2.569922 2.623432 3.007018 2.355016 2.655651 3.261097 2.012378 2.345459 2.649362 2.679243 2.935723 2.530732 2.493071 2.633956 2.699122 2.539184 2.660933 2.516109 2.353394 2.728226 2.778932 2.302593 2.876804 2.626052 2.729505 2.553470 2.593869 2.887530 2.846021 2.760691 2.641258 2.883590 2.875263 2.874574 2.908395 3.009462 2.988782 2.903484 2.816569 2.891283 3.031720 2.966846 3.296574 3.003615 2.627891 2.950720 3.051379 2.783263 2.861245 2.886716 2.995436 3.845320 3.173209 2.929805 4.843261 4.831188 5.191528 5.366153 5.368460 16.516359 16.575142 16.514273 34.872499 57.408867 57.409183 57.406883 57.407330 57.408276 57.407730 57.402619 57.396895 57.395475 57.388647 57.399142 57.398134 57.384437 57.382329 80.066678 105.852053 105.853748 105.841797 105.841398 105.838369 561.958042 1.423392575199D+03 PT3279.700S 2018-04-15T13:57:51.000+02:00 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H 0.048972 -0.268147 -0.453637 -0.217785 -0.188095 -0.186210 0.033555 0.395380 -0.401964 -0.478669 0.550755 -0.386115 0.244915 -0.204178 -0.367796 -0.371015 -0.290459 0.372808 -0.358367 -0.389389 0.104905 0.238102 0.238097 0.280103 0.292662 0.241405 0.269934 0.273449 0.304960 0.284948 0.386875 0.00000 -18.77667 -14.21758 -10.05007 -10.02239 -10.00114 -9.99901 -9.98860 -9.95878 -9.95727 -9.95625 -9.94944 -9.94688 -9.93699 -9.93212 -9.93187 -9.93069 -9.20785 -7.03407 -7.01980 -7.01913 -1.11471 -1.02686 -1.02388 -0.95937 -0.94629 -0.84834 -0.81248 -0.80340 -0.75962 -0.73696 -0.71564 -0.71204 -0.67788 -0.64030 -0.62048 -0.60009 -0.57481 -0.55422 -0.53978 -0.52405 -0.49952 -0.49493 -0.48079 -0.47536 -0.46517 -0.45366 -0.44231 -0.44110 -0.42903 -0.42308 -0.41888 -0.41350 -0.41122 -0.40605 -0.40085 -0.39650 -0.36911 -0.35557 -0.34580 -0.34118 -0.33236 -0.32645 -0.32095 -0.32071 -0.29065 -0.28772 -0.27444 -0.26312 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97488 1.00982 1.09377 0.92423 1.79975 1.80064 1.78680 0.22726 0.22780 0.22855 0.88820 0.89312 0.72076 0.88104 0.92936 0.64812 1.13231 0.85934 0.94481 0.90509 0.99124 1.27298 1.17224 0.19625 0.43973 0.34511 1.13236 0.85939 0.95196 0.89344 1.17478 1.25575 1.01577 0.40449 0.50636 0.25069 1.13254 0.85915 0.97647 0.85807 1.06158 1.03424 1.27653 0.21473 0.38193 0.44884 1.13276 0.85882 0.99135 0.93004 1.29322 1.03719 0.95495 0.41132 0.35837 0.24091 1.13276 0.85882 0.99158 0.93017 1.23982 1.03258 1.01263 0.38199 0.35553 0.27140 1.15966 0.83047 0.89419 0.64480 1.00309 0.96160 0.94546 0.17599 0.28233 0.08123 1.17436 0.81392 0.75293 0.41972 0.88731 0.78896 0.91849 -0.15833 0.20326 -0.19612 1.17437 0.81406 0.74288 0.68864 0.83451 0.94901 0.81790 0.08737 0.17203 0.12029 1.17435 0.81393 0.74715 0.60493 0.91360 0.76103 0.94416 0.07280 0.22539 0.21217 1.17443 0.81396 0.77897 0.25488 0.77862 0.82621 0.93326 -0.05478 0.13029 -0.17020 1.17440 0.81399 0.75420 0.58702 0.94605 0.74367 0.91442 0.10164 0.21883 0.13844 1.17433 0.81396 0.75499 0.43122 0.90235 0.80682 0.90659 -0.14924 0.21627 -0.10862 1.17441 0.81411 0.75583 0.52368 0.91275 0.75904 0.93565 -0.05563 0.23696 0.14395 1.17441 0.81401 0.75552 0.57472 0.96181 0.74046 0.90064 0.16342 0.20697 0.06054 1.17440 0.81392 0.73419 0.75338 0.92023 0.84714 0.79316 0.06268 0.22368 -0.01408 1.17430 0.81415 0.74795 0.53122 0.92672 0.81586 0.89998 0.01046 0.25627 0.10947 1.17436 0.81402 0.76592 0.36035 0.77605 0.87225 0.93693 -0.07063 0.16945 -0.20429 1.17436 0.81401 0.75457 0.54869 0.92006 0.77872 0.92487 0.10295 0.19222 0.14825 1.17438 0.81401 0.75325 0.58095 0.92231 0.76483 0.92719 0.11936 0.19582 0.13529 1.17464 0.81384 0.80632 0.24547 0.89797 0.72987 0.81172 0.12034 0.17555 0.12036 0.51013 0.25156 0.51095 0.25121 0.51089 0.21522 0.51061 0.20294 0.51441 0.24611 0.51431 0.21721 0.50976 0.21395 0.50095 0.18624 0.50532 0.20418 0.47147 0.14054 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.001949 -0.259092 -0.444986 -0.244070 -0.208918 -0.207293 0.021194 0.395494 -0.401054 -0.469515 0.534366 -0.392648 0.251320 -0.200749 -0.352504 -0.308716 -0.286365 0.405589 -0.358694 -0.387385 0.103917 0.238313 0.237841 0.273890 0.286455 0.239488 0.268485 0.276290 0.312807 0.290496 0.387992 0.00000 -1.45762140e+00 4.07062879e-01 8.42742057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7049 1.0347 2.1420 4.4029 -187.5653 -128.7931 -115.4081 2.7897 -2.0070 2.5931 -43.6432 15.1291 28.5140 2.7897 -2.0070 2.5931 -261.3306 144.6233 87.8018 -9.8121 74.5848 27.3382 -79.8710 51.1459 24.6846 -18.2497 -16788.6185 -456.5723 -1599.6382 616.1160 474.2271 430.3056 -304.7611 478.8215 -246.5089 -2176.3235 -2068.7913 -366.8409 -29.5073 205.9057 120.8815 0 -1429.0674364 8.547E-9 5.05E-5 -32.447615,11.2481191,21.1994959,2.0740436,-1.4921615,1.9278897 C01 [X(C14H10Cl1N1O5)] -1.4576214 0.4070629 0.8427421 @ 0.000012314 -0.000004866 0.000001760 -0.000191628 -0.000044471 -0.000023170 -0.000009654 0.000006209 -0.000002070 -0.000032963 0.000010899 0.000023034 -0.000035389 -0.000018315 -0.000074346 -0.000073605 0.000041776 0.000099202 0.000158946 -0.000023187 -0.000005296 0.000010343 0.000023512 0.000066162 0.000027990 0.000019878 -0.000053230 -0.000002779 -0.000002880 -0.000010374 0.000256702 0.000021811 0.000037736 -0.000024162 -0.000008573 -0.000008402 -0.000063610 0.000010296 0.000028856 0.000012575 -0.000001343 0.000007857 0.000018662 -0.000004736 -0.000016100 -0.000096792 0.000023628 0.000054531 -0.000076225 -0.000002370 -0.000009292 -0.000115089 0.000007540 -0.000001082 0.000069116 -0.000027296 -0.000064843 0.000050977 0.000003757 0.000005117 0.000110541 -0.000023059 -0.000063390 -0.000004699 0.000006481 0.000008120 0.000009724 -0.000009849 0.000001748 0.000001117 0.000003271 -0.000009202 -0.000003099 -0.000002047 -0.000005963 0.000003819 -0.000003797 0.000003341 -0.000000837 -0.000007760 -0.000002351 -0.000002476 -0.000000177 0.000007322 -0.000000781 0.000002039 0.000016926 0.000002357 -0.000001010 -0.000008739 -0.000011394 0.000004640 -0.000003862 297.6064999999998 AuxInfo=1/0/N:14,12,15,20,17,10,19,9,8,13,18,16,11,21,1,7,3,4,5,6,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s8;s10;s12;s13s14;s1s11;s11;s7;s16s18;s17s18;s3s4s13;s9;s9;s10;s12;s14;s17;s15;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000287272 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6064999999998 0 1 AuxInfo=1/0/N:14,12,15,20,17,10,19,9,8,13,18,16,11,21,1,7,3,4,5,6,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s8;s10;s12;s13s14;s1s11;s11;s7;s16s18;s17s18;s3s4s13;s9;s9;s10;s12;s14;s17;s15;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22753.inp" -scrdir="/scratch/" chk=000287272-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 000287272 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000242 0.000059 0.099200 0.030551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.502732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.5979082695 238 556 238 79 79 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 0 297.6064999999998 AuxInfo=1/0/N:14,12,15,20,17,10,19,9,8,13,18,16,11,21,1,7,3,4,5,6,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s8;s10;s12;s13s14;s1s11;s11;s7;s16s18;s17s18;s3s4s13;s9;s9;s10;s12;s14;s17;s15;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939926 0.000000 9.125282 6.441384 0.000000 9.571303 7.315654 2.322227 0.000000 6.415029 6.398720 11.716423 13.240215 0.000000 5.327375 6.357071 12.424876 13.623720 2.284040 0.000000 5.262329 5.669125 11.447930 12.788033 1.292983 1.292552 0.000000 4.950657 2.425785 4.186398 4.893454 8.561775 8.751268 7.977860 0.000000 4.400753 1.473303 5.083010 6.216345 7.084711 7.435072 6.573875 1.519052 0.000000 6.358017 3.741333 2.773416 3.706082 9.542589 9.949182 9.085574 1.413006 2.519489 0.000000 2.794915 1.382093 7.531707 8.600524 5.028881 5.026158 4.290258 3.726333 2.458376 4.945132 0.000000 4.464684 2.743500 5.043743 5.132247 9.137181 8.978981 8.382035 1.415811 2.566522 2.445313 4.117825 0.000000 7.194985 4.873254 2.407892 2.444367 10.904881 11.196344 10.391910 2.451872 3.829106 1.415907 6.170338 2.824463 0.000000 5.593699 4.156567 4.850175 4.309086 10.551485 10.343893 9.782593 2.452688 3.859353 2.823931 5.529318 1.415047 2.442436 0.000000 6.870830 5.042354 3.711640 2.902516 11.363915 11.376236 10.706780 2.838559 4.357110 2.457022 6.417016 2.450515 1.419087 1.408139 0.000000 1.808944 2.387079 8.803935 9.680840 4.789158 4.162379 3.761726 4.802023 3.745589 6.127169 1.426007 4.842006 7.238183 6.188560 7.266535 0.000000 4.113725 2.484357 7.672748 9.072326 4.181373 4.802653 3.777905 4.399660 2.906090 5.368498 1.421112 5.130302 6.723723 6.534464 7.225857 2.450170 0.000000 4.088434 4.193170 10.064597 11.337626 2.374288 2.375440 1.476414 6.508665 5.124615 7.641306 2.813850 6.911264 8.931207 8.315015 9.230463 2.415513 2.427582 0.000000 2.777577 3.684537 9.992112 10.998986 3.648005 2.765961 2.488385 6.108868 4.919163 7.385074 2.462439 6.230941 8.557555 7.584242 8.646542 1.397245 2.838879 1.414893 0.000000 4.630716 3.748777 9.008798 10.469179 2.776230 3.650126 2.493320 5.799033 4.311368 6.768404 2.454756 6.462771 8.128801 7.875562 8.617229 2.821816 1.405776 1.410024 2.467881 0.000000 8.663647 6.237216 1.406157 1.254128 12.027140 12.484328 11.611847 3.826397 5.054618 2.536061 7.476468 4.311778 1.487727 3.789446 2.493903 8.620419 7.872601 10.173438 9.905272 9.262291 0.000000 4.917610 2.113295 5.185118 6.484282 6.910483 7.451824 6.514278 2.175526 1.109839 2.883983 2.737283 3.243754 4.203057 4.457243 4.847316 4.066592 2.842067 5.123007 5.098473 4.181309 5.302029 0.000000 4.938662 2.118050 5.021238 6.400707 6.933014 7.479047 6.539243 2.175064 1.108937 2.783745 2.754642 3.335359 4.142446 4.529772 4.858484 4.089113 2.857194 5.146911 5.123789 4.200459 5.198656 1.802178 0.000000 6.968995 4.149829 2.389629 3.993510 9.381466 10.036268 9.068889 2.190724 2.732612 1.095462 5.162252 3.447174 2.166291 3.919128 3.439916 6.471013 5.293984 7.677166 7.621231 6.647298 2.739997 2.878819 2.687777 0.000000 3.443835 2.341099 6.107281 6.207100 8.596293 8.213202 7.732937 2.170475 2.773323 3.431544 3.604645 1.093304 3.917717 2.185648 3.443648 4.056572 4.815900 6.288613 5.449818 6.043203 5.405063 3.462423 3.604737 4.347860 0.000000 5.652200 4.772904 5.830170 4.979001 11.105744 10.687997 10.244264 3.441675 4.739120 3.918794 6.095701 2.175229 3.436711 1.094887 2.172779 6.541072 7.231010 8.802076 7.927777 8.514500 4.665225 5.347947 5.451151 5.014007 2.513938 0.000000 4.980759 2.767390 6.890379 8.475593 4.830106 5.766802 4.651795 4.099355 2.592199 4.825752 2.186116 5.087697 6.229789 6.433808 6.923752 3.446508 1.092777 3.415822 3.931634 2.160835 7.243131 2.347401 2.351558 4.561903 5.006163 7.254958 0.000000 7.777613 6.110300 4.054592 2.570203 12.452095 12.421637 11.778581 3.933027 5.451284 3.440003 7.489232 3.452255 2.170544 2.190533 1.094707 8.290400 8.319460 10.302451 9.678744 9.709306 2.672667 5.916979 5.928763 4.328050 4.363017 2.529011 8.013639 0.000000 2.935006 4.566349 10.962176 11.854976 3.975601 2.425722 2.691726 6.981336 5.889915 8.304397 3.461233 6.942637 9.413517 8.237706 9.385818 2.180045 3.931301 2.176055 1.092656 3.450126 10.799993 6.106636 6.133514 8.610178 6.062528 8.461178 5.023992 10.382734 0.000000 5.723126 4.660979 9.350911 10.985251 2.433706 3.975984 2.693202 6.505303 4.987813 7.328178 3.454140 7.310124 8.725556 8.709591 9.343477 3.914184 2.185427 2.166540 3.447567 1.092745 9.751416 4.730685 4.747012 7.056186 6.985303 9.414308 2.510117 10.437982 4.335931 0.000000 10.115480 7.433545 0.994579 2.383036 12.602495 13.374767 12.376353 5.176965 6.066052 3.764167 8.509814 5.988954 3.261078 5.684042 4.446497 9.792073 8.604907 11.009011 10.969368 9.921234 1.965094 6.133870 5.964969 3.352910 7.063524 6.609369 7.785337 4.596368 11.946350 10.215222 0.000000 C14H10ClNO5 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 0 297.6064999999998 AuxInfo=1/0/N:14,12,15,20,17,10,19,9,8,13,18,16,11,21,1,7,3,4,5,6,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClOOO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s2s8;s8;s2;s8;s10;s12;s13s14;s1s11;s11;s7;s16s18;s17s18;s3s4s13;s9;s9;s10;s12;s14;s17;s15;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7315344 0.0941135 0.0835042 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= 11325 NPrTT= 58440 LenC2= 8925 LenP2D= 28438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1428.60698994417 -1427.95061696114 0.656372983030 -1426.19098308334 1.759633877798 -1428.83766114986 -2.646678066519 -1428.98952156855 -0.151860418687 -1428.91417751764 0.075344050903 -1428.98094714883 -0.066769631186 -1429.06164873596 -0.080701587134 -1429.06561658186 -0.003967845902 -1429.06736378321 -0.001747201351 -1429.06738480537 -0.000021022152 -1429.06748828629 -0.000103480927 -1429.06748664958 0.000001636712 -1429.06748905176 -0.000002402176 -1429.06748909470 -0.000000042940 -1429.06748914154 -0.000000046844 -1429.06748924065 -0.000000099107 -1429.06748924816 -0.000000007509 -1429.06748924841 -0.000000000256 -1429.06748924849 -0.000000000078 -1429.06748924846 0.000000000027 -1429.06748925 21 1.423392357165e+03 -6.556537133941e+03 2.104479379257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294800. 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= 28441 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= 1.31D-14 1.04D-09 XBig12= 8.80D+02 1.96D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.31D-14 1.04D-09 XBig12= 6.96D+02 8.93D+00. 93 vectors produced by pass 2 Test12= 1.31D-14 1.04D-09 XBig12= 1.71D+00 1.71D-01. 93 vectors produced by pass 3 Test12= 1.31D-14 1.04D-09 XBig12= 3.66D-03 5.18D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.04D-09 XBig12= 9.47D-07 1.14D-04. 29 vectors produced by pass 5 Test12= 1.31D-14 1.04D-09 XBig12= 7.61D-11 8.56D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.04D-09 XBig12= 7.93D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 490 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.836 -10.566 209.183 1.507 0.513 73.300 587.301 -25.614 505.257 2.420 -1.729 110.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2185.800S 2018-04-15T14:07:08.000+02:00 -100.72910 -18.84184 -18.82214 -18.80557 -18.80542 -18.77667 -14.21758 -10.05007 -10.02239 -10.00114 -9.99902 -9.98861 -9.95879 -9.95728 -9.95625 -9.94944 -9.94688 -9.93699 -9.93212 -9.93187 -9.93069 -9.20787 -7.03409 -7.01982 -7.01915 -1.11471 -1.02686 -1.02388 -0.95937 -0.94629 -0.84834 -0.81249 -0.80341 -0.75962 -0.73696 -0.71564 -0.71204 -0.67788 -0.64030 -0.62048 -0.60009 -0.57481 -0.55422 -0.53978 -0.52405 -0.49953 -0.49494 -0.48080 -0.47536 -0.46517 -0.45366 -0.44231 -0.44110 -0.42903 -0.42309 -0.41888 -0.41351 -0.41122 -0.40605 -0.40085 -0.39650 -0.36911 -0.35557 -0.34581 -0.34118 -0.33236 -0.32645 -0.32096 -0.32071 -0.29069 -0.28772 -0.27444 -0.26312 -0.26290 -0.25501 -0.24901 -0.24604 -0.24420 -0.23877 -0.14401 -0.10387 -0.08316 -0.06536 -0.05504 -0.04459 -0.01250 0.01663 0.02810 0.05250 0.06329 0.06413 0.07696 0.07977 0.09628 0.11789 0.12362 0.12527 0.13244 0.13334 0.14246 0.14787 0.15363 0.16422 0.16894 0.17660 0.18621 0.19383 0.20005 0.21283 0.21511 0.22199 0.23852 0.24687 0.25005 0.25370 0.25554 0.27987 0.28424 0.28720 0.29190 0.30062 0.30689 0.30938 0.31292 0.31808 0.32479 0.33092 0.34453 0.34834 0.35146 0.36209 0.36358 0.36767 0.37172 0.37220 0.38250 0.38351 0.38548 0.39549 0.39883 0.40335 0.41937 0.43164 0.43664 0.45251 0.45671 0.46375 0.46677 0.49269 0.49769 0.51715 0.52247 0.52370 0.53391 0.55799 0.56476 0.57366 0.58174 0.59611 0.60983 0.61850 0.62558 0.63757 0.64294 0.65919 0.66188 0.67527 0.67842 0.68637 0.69970 0.70344 0.72648 0.72791 0.77435 0.78114 0.80187 0.81297 0.81757 0.83102 0.84607 0.86347 0.87147 0.88126 0.90444 0.91360 0.92628 0.94373 0.94985 0.95305 0.98729 1.01736 1.03589 1.04957 1.05665 1.08034 1.08362 1.11476 1.13284 1.16490 1.19091 1.23972 1.26474 1.28904 1.31491 1.34537 1.36513 1.41295 1.45879 1.53431 1.56905 1.70819 1.74170 1.78520 5.85384 5.88906 5.89776 8.81383 22.21033 22.28868 22.45717 22.48924 22.51117 22.53742 22.57196 22.58685 22.59325 22.64657 22.66552 22.69444 22.73335 22.76080 31.33785 41.44127 41.44778 41.52423 41.53119 41.55084 217.71793 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.002011 -0.259074 -0.444978 -0.244060 -0.208913 -0.207300 0.021213 0.395481 -0.401109 -0.469406 0.534375 -0.392678 0.251321 -0.200795 -0.352521 -0.308435 -0.286545 0.405628 -0.358854 -0.387336 0.103881 0.238327 0.237852 0.273850 0.286478 0.239507 0.268490 0.276277 0.312849 0.290495 0.387991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O O N C C C C C C C C C C C C C C -0.002011 -0.259074 -0.056987 -0.244060 -0.208913 -0.207300 0.021213 0.395481 0.075070 -0.195555 0.534375 -0.106201 0.251321 0.038711 -0.076243 -0.308435 -0.018055 0.405628 -0.046005 -0.096841 0.103881 0.00000 -1.57931280e+00 -7.05951378e-01 8.81067138e-02 3.20836320e+02 -1.05659299e+01 2.09183394e+02 1.50733523e+00 5.12664573e-01 7.33003001e+01 -5.4489 -0.0017 -0.0010 0.0014 2.5610 5.9650 8.4700 21.8710 41.1004 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 8.2907 21.7576 41.0949 57.2668 63.8877 90.3784 123.8629 124.9957 144.5589 152.6932 170.0392 183.3177 219.8989 231.4289 318.3679 321.0078 349.8386 372.2556 400.4117 414.2612 446.3488 478.8739 482.9550 509.9508 534.2654 552.2302 580.5797 598.9391 603.0393 638.4995 685.6532 689.5517 691.4245 722.8316 726.8021 729.8908 780.0105 820.3244 828.4771 852.0021 881.8229 917.4132 922.4350 964.0272 971.7712 988.2921 989.7377 1008.7740 1015.3801 1023.4628 1033.6278 1100.1426 1104.4225 1137.7201 1143.7011 1183.4515 1210.7650 1213.4231 1225.2614 1247.9500 1266.4772 1303.2880 1324.4559 1345.3860 1357.5927 1397.2425 1398.9759 1417.4954 1434.5496 1458.7592 1478.4921 1481.7082 1579.0854 1598.2348 1603.0814 1616.1980 1648.8030 2952.5585 3011.6554 3145.7616 3148.9401 3166.1202 3168.3453 3180.6008 3188.1011 3190.2208 3532.2302 6.5563 7.7085 9.3483 12.1816 11.8849 4.5433 8.0385 6.6114 9.8458 4.5470 5.3717 10.7116 3.2763 5.8030 8.0338 7.7217 10.8397 9.2655 8.5915 2.9080 3.3067 4.0434 5.4917 6.5374 4.6155 5.1798 5.6034 1.2932 4.8430 7.5745 5.1255 3.6674 6.9486 6.1786 2.6397 4.3472 7.6415 1.5422 1.5384 8.1352 4.5842 1.3547 1.4100 1.3994 1.3491 8.0369 6.1990 1.4240 3.2926 1.6504 2.6833 1.5900 3.5908 1.4521 1.2696 1.1043 6.0351 1.0801 2.1186 2.3370 1.9811 1.3785 2.9305 1.7388 5.9563 9.2685 5.5267 5.4456 2.9213 1.3376 2.3189 2.1969 8.0487 6.5034 7.1720 6.4171 8.5157 1.0555 1.1060 1.0877 1.0921 1.0942 1.0888 1.0972 1.0931 1.0960 1.0642 0.0003 0.0022 0.0093 0.0235 0.0286 0.0219 0.0727 0.0609 0.1212 0.0625 0.0915 0.2121 0.0933 0.1831 0.4798 0.4688 0.7816 0.7565 0.8116 0.2940 0.3881 0.5463 0.7547 1.0016 0.7762 0.9307 1.1128 0.2733 1.0377 1.8194 1.4197 1.0274 1.9572 1.9020 0.8215 1.3645 2.7392 0.6115 0.6221 3.4794 2.1003 0.6718 0.7069 0.7662 0.7506 4.6250 3.5778 0.8538 2.0001 1.0185 1.6891 1.1339 2.5805 1.1074 0.9785 0.9112 5.2126 0.9370 1.8740 2.1444 1.8722 1.3796 3.0288 1.8544 6.4680 10.6612 6.3729 6.4467 3.5421 1.6770 2.9866 2.8418 11.8246 9.7876 10.8593 9.8759 13.6399 5.4215 5.9102 6.3416 6.3801 6.4626 6.4397 6.5397 6.5459 6.5723 7.8228 0.7491 2.1063 1.1349 0.6786 0.0505 0.1566 4.8112 5.3640 2.0556 1.8048 0.3400 1.2585 2.1618 1.1940 2.0970 0.8617 7.1249 2.2504 3.9219 11.0065 4.2386 1.5151 5.5344 1.8235 0.3950 0.9714 24.0035 131.4193 31.8988 13.9710 8.2479 13.5333 33.5110 14.8448 81.4005 7.2888 6.7600 13.9039 57.5652 20.3891 22.3536 6.8812 26.8662 2.6851 1.9385 72.0481 5.5052 0.9925 242.8428 3.8381 64.2425 15.0465 30.6360 136.4154 69.1870 17.1905 518.5323 8.6305 3.5491 369.2001 130.8272 7.7724 92.3647 12.6530 67.1010 60.9245 16.4708 29.2191 6.9903 120.7927 16.6251 49.9782 24.9596 140.4360 91.6282 30.2962 257.8263 16.6275 18.6971 5.0849 2.0740 2.8204 5.3642 5.4892 5.5213 9.2264 48.5555 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.19 0.00 0.01 0.00 0.00 -0.03 0.27 -0.01 -0.02 0.10 -0.01 -0.01 -0.10 0.00 -0.01 0.07 0.00 -0.01 -0.01 0.00 0.01 -0.12 0.00 0.01 -0.12 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.02 -0.26 0.00 0.00 -0.02 0.00 0.02 -0.29 0.00 0.01 -0.17 0.01 0.01 0.08 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.08 -0.01 -0.01 -0.10 0.00 -0.02 0.12 -0.04 -0.07 -0.16 0.03 0.08 -0.17 0.00 -0.01 0.13 0.00 0.02 -0.35 0.00 0.02 -0.40 -0.01 0.00 -0.17 0.00 0.01 -0.18 0.01 0.00 0.15 -0.01 -0.01 -0.17 0.00 -0.03 0.35 0.00 -0.01 -0.07 0.00 -0.02 -0.25 -0.03 0.02 -0.05 -0.01 0.02 0.26 0.01 0.02 0.16 0.00 0.02 0.28 0.01 0.02 0.16 0.00 -0.01 -0.12 0.00 -0.02 -0.26 -0.01 0.00 -0.10 0.00 -0.01 -0.18 0.02 -0.02 -0.01 0.00 0.00 0.05 0.02 -0.02 0.14 0.01 -0.01 0.17 0.00 0.00 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