Gaussian 09 GINC-KIMIK2065 CBGUSER 000295130 EM64L-G09RevD.01 16-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 275.6256999999998 0 1 AuxInfo=1/0/N:16,20,12,10,14,15,18,19,9,7,8,6,17,11,13,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s6;s6;s1s7s9;s7s10;s3s4s5;s8;s8;s7;s2;s14s17;s15s17;s2;s9;s10;s12;s4;s5;s14;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6911.inp" -scrdir="/scratch/" chk=000295130.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295130 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 35 16 16 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 14 14 15 15 16 16 16 17 17 18 19 20 20 20 11 17 20 13 6 13 24 8 13 25 9 10 11 12 16 14 15 11 21 12 22 23 18 26 19 27 28 29 30 18 19 31 32 33 34 35 1.7289 1.3795 1.447 1.217 1.4302 1.4239 1.0204 1.4372 1.4141 1.0192 1.4111 1.4065 1.403 1.4045 1.4895 1.4057 1.412 1.3921 1.0878 1.3936 1.0971 1.0912 1.3983 1.0883 1.3863 1.0977 1.1015 1.1015 1.0972 1.3981 1.4121 1.0853 1.0896 1.0982 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 17 6 6 13 8 8 13 4 4 9 11 11 12 5 5 14 6 6 11 6 6 12 1 1 7 7 7 10 3 3 4 8 8 18 8 8 19 7 7 7 28 28 29 2 2 18 14 14 17 15 15 17 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 24 24 13 25 25 9 10 10 12 16 16 14 15 15 11 21 21 12 22 22 7 9 9 10 23 23 4 5 5 18 26 26 19 27 27 28 29 30 29 30 30 18 19 19 17 31 31 17 32 32 33 34 35 34 35 35 117.7266 124.7014 115.5498 119.7488 124.615 115.3572 120.0278 116.7238 123.1564 120.1198 117.4559 120.6768 121.8674 116.9775 122.6489 120.3736 118.3433 121.5871 120.0695 119.8106 120.3864 119.803 118.9054 118.2145 122.8801 121.3904 119.4832 119.1264 123.2513 123.9774 112.7713 120.177 120.9168 118.9062 119.7488 120.4015 119.8497 111.2077 111.2087 112.8382 106.7223 107.2781 107.2773 125.8657 112.6135 121.5208 118.8298 119.5604 121.6098 119.3501 121.2943 119.3556 101.7043 110.4063 110.4065 110.9168 110.917 112.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 13 13 24 24 6 6 24 24 13 13 25 25 8 8 25 25 4 4 10 10 4 4 9 9 12 12 16 16 11 11 16 16 11 11 11 12 12 12 5 5 15 15 5 5 14 14 6 6 21 21 6 6 22 22 8 8 26 26 8 8 27 27 2 2 19 19 2 2 18 18 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 20 20 20 6 6 6 6 13 13 13 13 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 18 19 33 34 35 9 10 9 10 3 5 3 5 14 15 14 15 3 4 3 4 11 21 11 21 12 22 12 22 1 9 1 9 10 23 10 23 28 29 30 28 29 30 18 26 18 26 19 27 19 27 1 7 1 7 7 23 7 23 17 31 17 31 17 32 17 32 14 31 14 31 15 32 15 32 -0.0036 179.9973 -179.9979 62.2222 -62.2177 -179.9626 0.0422 0.0166 -179.9787 -0.0024 179.9924 -179.9807 0.0141 -179.9655 0.0387 0.014 -179.9818 -0.0085 179.9968 -179.9871 0.0181 -179.994 0.0064 0.0014 -179.9982 179.9942 -0.0075 -0.0009 179.9974 -179.9995 0.0003 -0.0001 179.9997 0.0003 -179.9998 -179.9991 0.0008 -59.4053 59.3868 179.9906 120.5941 -120.6138 -0.01 -179.9953 0.0047 0.0006 -179.9994 179.9953 -0.006 -0.0004 179.9983 179.9987 -0.0011 -0.0017 179.9985 0.0 -179.9999 -179.9983 0.0018 -0.0001 -179.9997 180.0 0.0004 -0.0004 179.9993 -179.9991 0.0006 -179.9997 -0.0002 -0.0007 179.9989 -179.9999 0.0004 0.001 -179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 9309 LenP2D= 29489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00905 0.01070 0.01200 0.01292 0.01335 0.01357 0.01376 0.01441 0.01505 0.01553 0.01736 0.01777 0.01963 0.01973 0.01991 0.02010 0.02053 0.02056 0.02060 0.02060 0.02089 0.02092 0.02104 0.02106 0.02113 0.02122 0.02131 0.02159 0.07282 0.07283 0.09938 0.10591 0.12938 0.15900 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16131 0.16486 0.17125 0.22036 0.22335 0.22522 0.22945 0.23400 0.23753 0.23971 0.24931 0.24967 0.25000 0.25000 0.25000 0.25670 0.27900 0.30361 0.33359 0.33517 0.33544 0.33609 0.33886 0.33963 0.34035 0.34404 0.34457 0.34660 0.34851 0.34944 0.35033 0.35472 0.35990 0.39150 0.40600 0.40793 0.41057 0.41362 0.41632 0.42445 0.42904 0.43478 0.44252 0.44282 0.44462 0.44721 0.45152 0.45440 0.45749 0.47205 0.50535 0.50899 0.52678 0.89675 RFO step: Lambda=-3.30598621D-06. 1 2 3 0.00143007 0.00000124 0.00000000 0.00000056 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.46276 2.65721 2.76546 2.39204 2.68517 2.66445 1.93143 2.69663 2.65004 1.93159 2.68567 2.68341 2.67344 2.68180 2.86168 2.67811 2.68904 2.65126 2.07116 2.66365 2.06059 2.07157 2.66658 2.07571 2.65515 2.06130 2.08924 2.08924 2.08402 2.67623 2.67629 2.06686 2.06795 2.07847 2.09380 2.09380 2.04825 2.22441 2.00221 2.05656 2.23009 1.99564 2.05746 2.04141 2.16383 2.07794 2.01359 2.14293 2.12667 2.04899 2.15679 2.07741 2.08530 2.10989 2.08800 2.08168 2.08469 2.11681 2.08154 2.04610 2.15555 2.15231 2.06130 2.06958 2.15884 2.16887 1.95548 2.11585 2.09269 2.07465 2.08959 2.08498 2.10862 1.94401 1.94401 1.93209 1.86150 1.88977 1.88978 2.17930 2.01770 2.08618 2.08427 2.07910 2.11982 2.11307 2.10235 2.06776 1.83626 1.94441 1.94441 1.91316 1.91316 1.91104 0.00001 -3.14158 -3.14159 1.06985 -1.06984 -3.14150 0.00011 0.00002 -3.14155 0.00008 3.14149 -3.14143 -0.00003 -3.14147 0.00013 0.00006 -3.14152 -0.00011 -3.14151 3.14155 0.00014 -3.14157 0.00003 0.00001 -3.14158 3.14157 -0.00004 0.00000 3.14158 -3.14159 0.00000 -0.00001 3.14158 0.00001 -3.14159 -3.14158 0.00001 -1.03806 1.03783 3.14148 2.10352 -2.10377 -0.00012 -3.14158 0.00002 0.00000 -3.14158 3.14158 -0.00003 0.00000 3.14157 3.14158 0.00000 -0.00001 3.14158 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14157 0.00002 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 0.00030 -0.00041 -0.00015 -0.00034 0.00034 0.00035 -0.00003 0.00006 0.00001 -0.00002 0.00016 0.00003 0.00002 0.00029 -0.00006 0.00005 0.00001 0.00027 -0.00007 0.00005 -0.00004 -0.00001 0.00020 0.00002 0.00010 0.00004 0.00004 0.00004 0.00000 -0.00014 0.00022 0.00008 -0.00002 0.00000 0.00003 0.00003 -0.00039 0.00035 -0.00026 -0.00009 -0.00030 0.00008 0.00022 -0.00017 0.00019 -0.00003 -0.00008 0.00010 -0.00002 0.00004 -0.00017 0.00012 -0.00006 0.00004 0.00002 0.00010 -0.00007 -0.00002 0.00001 -0.00010 0.00009 -0.00001 0.00002 0.00000 0.00037 -0.00024 -0.00012 -0.00009 0.00004 0.00005 -0.00002 0.00000 0.00003 0.00006 0.00006 0.00004 -0.00005 -0.00005 -0.00005 -0.00027 0.00012 0.00015 -0.00004 0.00010 -0.00006 -0.00013 0.00010 0.00003 -0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00042 -0.00006 0.00004 -0.00010 -0.00002 0.00014 -0.00002 -0.00007 0.00009 -0.00002 -0.00002 0.00000 0.00021 -0.00008 0.00009 0.00002 0.00005 0.00013 0.00011 0.00014 -0.00003 0.00002 0.00004 0.00006 0.00004 -0.00001 0.00006 0.00006 0.00006 0.00009 0.00004 0.00007 0.00005 0.00000 0.00008 0.00008 -0.00036 0.00008 -0.00003 -0.00005 -0.00005 0.00002 0.00002 -0.00007 0.00010 -0.00003 0.00018 -0.00011 -0.00007 0.00004 -0.00006 0.00002 0.00028 -0.00014 -0.00013 -0.00009 0.00017 -0.00008 0.00019 0.00019 -0.00039 0.00005 -0.00006 0.00001 0.00014 0.00000 -0.00013 -0.00005 0.00008 -0.00003 0.00002 0.00007 -0.00009 0.00007 0.00007 -0.00008 -0.00003 -0.00002 -0.00002 -0.00008 0.00010 -0.00002 0.00005 -0.00001 -0.00003 -0.00002 0.00006 -0.00004 -0.00013 0.00001 0.00001 0.00004 0.00004 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 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 0.00000 0.00204 -0.00062 -0.00049 -0.00003 0.00080 0.00037 -0.00002 0.00030 -0.00025 0.00000 0.00036 0.00006 -0.00054 0.00080 -0.00044 0.00003 -0.00013 0.00016 -0.00049 -0.00030 -0.00003 -0.00009 0.00024 -0.00011 0.00007 0.00014 -0.00005 -0.00005 -0.00016 -0.00052 0.00034 0.00001 -0.00017 -0.00001 -0.00015 -0.00015 -0.00055 0.00123 -0.00114 -0.00010 -0.00116 0.00019 0.00097 -0.00041 0.00046 -0.00004 -0.00079 0.00068 0.00011 0.00007 -0.00051 0.00044 -0.00100 0.00057 0.00043 0.00058 -0.00078 0.00020 -0.00053 -0.00093 0.00146 -0.00021 0.00025 -0.00004 0.00096 -0.00093 -0.00003 -0.00023 -0.00004 0.00027 -0.00013 -0.00025 0.00038 0.00012 0.00012 0.00042 -0.00019 -0.00025 -0.00025 -0.00079 0.00014 0.00065 -0.00027 0.00057 -0.00030 -0.00045 0.00029 0.00016 -0.00013 0.00016 0.00016 -0.00018 -0.00018 0.00014 0.00000 0.00000 -0.00001 0.00020 -0.00021 -0.00009 -0.00010 0.00001 -0.00001 -0.00024 0.00035 -0.00034 0.00025 -0.00002 -0.00003 -0.00005 -0.00005 0.00027 -0.00033 0.00029 -0.00030 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-0.00093 -0.00017 -0.00028 0.00004 0.00024 -0.00011 -0.00018 0.00029 0.00019 0.00019 0.00033 -0.00022 -0.00027 -0.00027 -0.00087 0.00024 0.00063 -0.00023 0.00056 -0.00033 -0.00047 0.00035 0.00012 -0.00026 0.00017 0.00017 -0.00014 -0.00014 0.00017 0.00000 0.00000 -0.00001 0.00023 -0.00024 -0.00008 -0.00009 0.00001 0.00000 -0.00026 0.00035 -0.00035 0.00026 -0.00001 -0.00002 -0.00005 -0.00005 0.00028 -0.00034 0.00031 -0.00031 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.46438 2.65653 2.76501 2.39191 2.68594 2.66495 1.93139 2.69686 2.64988 1.93157 2.68602 2.68347 2.67311 2.68253 2.86133 2.67816 2.68897 2.65154 2.07078 2.66348 2.06054 2.07150 2.66687 2.07566 2.65526 2.06143 2.08925 2.08925 2.08392 2.67579 2.67666 2.06694 2.06782 2.07846 2.09373 2.09373 2.04734 2.22573 2.00104 2.05642 2.22888 1.99585 2.05846 2.04093 2.16438 2.07787 2.01298 2.14349 2.12671 2.04910 2.15621 2.07787 2.08458 2.11032 2.08829 2.08218 2.08408 2.11692 2.08120 2.04536 2.15662 2.15214 2.06149 2.06956 2.15994 2.16793 1.95531 2.11557 2.09273 2.07489 2.08948 2.08480 2.10891 1.94420 1.94420 1.93242 1.86128 1.88950 1.88951 2.17843 2.01795 2.08681 2.08405 2.07965 2.11948 2.11260 2.10270 2.06789 1.83601 1.94458 1.94458 1.91302 1.91302 1.91122 0.00001 -3.14158 -3.14159 1.07008 -1.07007 -3.14158 0.00002 0.00004 -3.14155 -0.00017 -3.14134 3.14140 0.00023 -3.14149 0.00012 0.00001 -3.14157 0.00017 3.14133 -3.14133 -0.00017 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00002 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14158 0.00001 -1.03803 1.03784 3.14150 2.10355 -2.10376 -0.00010 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00002 0.00000 3.14158 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -3.14159 -0.00001 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000109 0.008325 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.899969e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 14 14 15 15 16 16 16 17 17 18 19 20 20 20 11 17 20 13 6 13 24 8 13 25 9 10 11 12 16 14 15 11 21 12 22 23 18 26 19 27 28 29 30 18 19 31 32 33 34 35 1.8324 1.4061 1.4634 1.2658 1.4209 1.41 1.0221 1.427 1.4023 1.0222 1.4212 1.42 1.4147 1.4191 1.5143 1.4172 1.423 1.403 1.096 1.4095 1.0904 1.0962 1.4111 1.0984 1.405 1.0908 1.1056 1.1056 1.1028 1.4162 1.4162 1.0937 1.0943 1.0999 1.108 1.108 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 17 6 6 13 8 8 13 4 4 9 11 11 12 5 5 14 6 6 11 6 6 12 1 1 7 7 7 10 3 3 4 8 8 18 8 8 19 7 7 7 28 28 29 2 2 18 14 14 17 15 15 17 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 13 24 24 13 25 25 9 10 10 12 16 16 14 15 15 11 21 21 12 22 22 7 9 9 10 23 23 4 5 5 18 26 26 19 27 27 28 29 30 29 30 30 18 19 19 17 31 31 17 32 32 33 34 35 34 35 35 117.3563 127.4493 114.7182 117.8325 127.7745 114.3416 117.8838 116.9642 123.9784 119.0574 115.3702 122.7808 121.849 117.3984 123.5747 119.0269 119.4788 120.8878 119.6334 119.2715 119.4442 121.2842 119.2634 117.2327 123.5039 123.3181 118.1036 118.5784 123.6922 124.267 112.0408 121.2292 119.9024 118.8684 119.7245 119.4606 120.8149 111.3836 111.3838 110.7007 106.6559 108.2759 108.2762 124.8649 115.6058 119.5293 119.4201 119.1234 121.4565 121.07 120.4559 118.474 105.21 111.4065 111.4067 109.6159 109.6158 109.4948 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 20 20 17 17 17 13 13 24 24 6 6 24 24 13 13 25 25 8 8 25 25 4 4 10 10 4 4 9 9 12 12 16 16 11 11 16 16 11 11 11 12 12 12 5 5 15 15 5 5 14 14 6 6 21 21 6 6 22 22 8 8 26 26 8 8 27 27 2 2 19 19 2 2 18 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 6 6 6 6 13 13 13 13 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 18 19 33 34 35 9 10 9 10 3 5 3 5 14 15 14 15 3 4 3 4 11 21 11 21 12 22 12 22 1 9 1 9 10 23 10 23 28 29 30 28 29 30 18 26 18 26 19 27 19 27 1 7 1 7 7 23 7 23 17 31 17 31 17 32 17 32 14 31 14 31 15 32 15 0.0005 -179.9994 -179.9997 61.2978 -61.2971 -179.9946 0.0065 0.0013 -179.9975 0.0048 -180.0058 180.009 -0.0016 -179.9931 0.0076 0.0035 -179.9958 -0.0062 180.0045 -180.0027 0.008 -179.9985 0.0017 0.0004 -179.9994 179.9987 -0.002 -0.0002 179.9991 -179.9999 -0.0001 -0.0003 179.9995 0.0003 -179.9998 -179.9992 0.0006 -59.4765 59.4635 179.9938 120.523 -120.537 -0.0067 -179.9994 0.0012 0.0 -179.9994 179.9993 -0.0019 -0.0001 179.9988 179.9995 -0.0003 -0.0007 179.9995 -0.0002 179.9999 -179.9995 0.0007 0.0002 -179.9994 179.9996 0.0 -0.0001 -180.0 -179.9989 0.0012 -180.0002 -0.0006 -0.0003 179.9992 -179.9999 0.0 0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:16,20,12,10,14,15,18,19,9,7,8,6,17,11,13,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s6;s6;s1s7s9;s7s10;s3s4s5;s8;s8;s7;s2;s14s17;s15s17;s2;s9;s10;s12;s4;s5;s14;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.935334 0.000000 6.890443 6.395412 0.000000 5.098428 7.840473 2.325670 0.000000 7.425805 5.589147 2.324713 2.363415 0.000000 3.992335 9.027995 2.909687 1.430228 3.729287 0.000000 2.702277 11.591746 5.212303 4.253447 6.525678 2.824446 0.000000 8.830382 4.152029 2.915823 3.737103 1.437206 5.027134 7.753610 0.000000 2.683826 10.251700 4.303010 2.419076 4.765772 1.411111 2.455011 6.155720 0.000000 4.506705 9.182993 2.788551 2.494811 4.403801 1.406473 2.440050 5.480438 2.441572 0.000000 1.728889 11.434597 5.240737 3.692674 6.055769 2.407193 1.402980 7.405005 1.392143 2.777832 0.000000 3.993397 10.509753 4.123666 3.754252 5.788929 2.422606 1.404547 6.871470 2.807400 1.393578 2.399627 0.000000 6.445314 6.507011 1.216991 1.423869 1.414097 2.528174 5.229435 2.524722 3.765319 3.010080 4.930489 4.401905 0.000000 9.762029 3.713082 4.303919 4.770792 2.423756 6.152672 8.946460 1.405719 7.139356 6.764981 8.459372 8.158166 3.758142 0.000000 9.438635 3.610330 2.787680 4.407273 2.499812 5.474755 7.982722 1.412033 6.764174 5.573373 7.878300 6.908937 3.002380 2.444827 0.000000 3.007576 12.995016 6.599884 5.742309 8.010174 4.313784 1.489461 9.219229 3.810759 3.812157 2.513790 2.529868 6.698593 10.428723 9.385530 0.000000 11.587866 1.379480 5.183107 6.489551 4.215018 7.711649 10.332662 2.779112 8.906151 7.952347 10.113768 9.305863 5.183875 2.407337 2.415590 11.759395 0.000000 11.121310 2.473350 5.275359 6.080724 3.717406 7.424464 10.177731 2.430532 8.477605 7.908614 9.772489 9.298017 4.949021 1.398316 2.822606 11.647175 1.398069 0.000000 10.824924 2.322759 4.114835 5.785645 3.754095 6.858241 9.326699 2.420392 8.150179 6.900934 9.259665 8.207990 4.387034 2.810711 1.386305 10.708004 1.412147 2.452160 0.000000 13.899254 1.447031 7.602672 8.811451 6.475349 10.083244 12.740267 5.074816 11.229226 10.369473 12.474341 11.725273 7.557741 4.271555 4.829773 14.173805 2.419565 2.875633 3.662938 0.000000 2.815379 10.379709 4.850103 2.647392 4.794544 2.186893 3.431679 6.229409 1.087773 3.436769 2.153795 3.894991 4.071242 7.035466 7.038242 4.667528 9.008516 8.417262 8.406725 11.244845 0.000000 5.603779 8.387295 2.069134 2.755095 4.109708 2.177792 3.428973 4.956793 3.438325 1.097088 3.874896 2.159960 2.708342 6.318984 4.809501 4.688756 7.222538 7.341156 6.073834 9.639174 4.351070 0.000000 4.862758 10.798869 4.539090 4.637987 6.471637 3.407293 2.161545 7.415518 3.898624 2.147856 3.393791 1.091248 5.058431 8.760559 7.255493 2.746123 9.671080 9.809767 8.476703 12.081780 4.986238 2.470005 0.000000 5.051646 8.099579 3.220358 1.020380 2.512522 2.084603 4.755042 3.949012 2.527817 3.371812 3.914865 4.507127 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0.000000 4.100855 10.860751 4.256831 3.771881 5.837114 2.441417 1.419150 6.991873 2.799479 1.409542 2.394974 0.000000 6.543959 6.644354 1.265812 1.409964 1.402340 2.538401 5.318421 2.540565 3.772981 3.072431 4.968961 4.477037 0.000000 9.713027 3.763567 4.386618 4.731511 2.430228 6.128430 9.002934 1.417197 7.061850 6.844989 8.418901 8.247436 3.772791 0.000000 9.617725 3.696711 2.909780 4.453843 2.511392 5.581396 8.221216 1.422977 6.846648 5.787691 8.020768 7.164044 3.073912 2.447517 0.000000 3.147224 13.350689 6.772481 5.817072 8.084234 4.398162 1.514337 9.351649 3.875949 3.876497 2.571874 2.564226 6.811272 10.513746 9.660271 0.000000 11.707972 1.406134 5.343134 6.541169 4.266917 7.814775 10.567619 2.841590 8.962248 8.183381 10.230823 9.576886 5.279291 2.441323 2.456371 12.035221 0.000000 11.109581 2.501905 5.392717 6.070221 3.740197 7.441891 10.294295 2.464401 8.435971 8.046575 9.776829 9.456050 4.994486 1.411094 2.839502 11.796994 1.416198 0.000000 11.016606 2.388349 4.263232 5.843375 3.776885 6.986438 9.607979 2.445751 8.245675 7.157244 9.425813 8.517109 4.474854 2.807359 1.405047 11.033632 1.416232 2.447119 0.000000 13.963235 1.463420 7.792740 8.855360 6.531746 10.179613 12.975042 5.147554 11.256521 10.618070 12.566626 12.016673 7.662318 4.301481 4.906172 14.454659 2.451527 2.891451 3.725606 0.000000 2.864491 10.387054 4.907478 2.648268 4.720022 2.195518 3.460769 6.146515 1.096008 3.450811 2.165688 3.895192 4.056597 6.887960 7.057903 4.737468 8.981505 8.293680 8.424522 11.167876 0.000000 5.723543 8.757506 2.181081 2.759647 4.179532 2.174332 3.475140 5.108124 3.436158 1.090420 3.891773 2.184512 2.782986 6.460758 5.072992 4.748424 7.518718 7.548615 6.389260 9.969739 4.354264 0.000000 4.971053 11.236725 4.681423 4.661532 6.547086 3.428352 2.163652 7.581952 3.895684 2.160284 3.391386 1.096228 5.150408 8.904223 7.564559 2.753220 10.015055 10.034840 8.857612 12.466533 4.991420 2.500361 0.000000 5.097324 8.100841 3.245709 1.022067 2.445683 2.068386 4.784557 3.867030 2.515579 3.378577 3.914835 4.509668 2.092430 4.615839 4.868032 6.272910 6.694797 6.015077 6.198233 8.881267 2.291222 3.759449 5.482311 0.000000 7.205233 6.143157 3.244224 2.443037 1.022153 3.859198 6.729324 2.069665 4.608687 4.859418 5.994602 6.190286 2.086171 2.521742 3.380178 8.240927 4.746655 3.931032 4.515406 6.816054 4.368339 4.801855 7.014763 2.114083 0.000000 9.393099 4.660469 4.901676 4.707919 2.640277 6.128548 9.005838 2.183358 6.870028 7.039935 8.263878 8.408042 4.040879 1.098419 3.445958 10.518662 3.431362 2.166648 3.905749 4.953042 6.530408 6.819682 9.168589 4.356779 2.280917 0.000000 9.208746 4.563851 2.193517 4.187792 2.759004 5.106066 7.553347 2.177496 6.461901 5.072394 7.518539 6.396675 2.783686 3.434910 1.090793 8.939177 3.447232 3.930282 2.175822 5.867215 6.835886 4.240515 6.689978 4.809354 3.758279 4.346631 0.000000 3.055617 13.913514 7.387560 6.299860 8.582917 4.912637 2.176326 9.876694 4.237022 4.528632 2.903695 3.298902 7.355445 10.996112 10.242317 1.105580 12.586393 12.298979 11.620579 14.987443 4.979647 5.427268 3.526682 6.671313 8.677644 10.949088 9.554500 0.000000 3.055430 13.913468 7.387568 6.299882 8.582920 4.912651 2.176328 9.876682 4.236973 4.528699 2.903615 3.298982 7.355473 10.996109 10.242279 1.105578 12.586356 12.298964 11.620532 14.987407 4.979564 5.427359 3.526809 6.671315 8.677654 10.949105 9.554455 1.773496 0.000000 4.245346 13.493532 6.889817 6.301715 8.467580 4.893409 2.165663 9.648674 4.647734 4.067531 3.473138 2.658719 7.125830 10.888857 9.799406 1.102818 12.225269 12.112306 11.133834 14.668881 5.604880 4.747190 2.384947 6.890339 8.744568 10.997717 8.987167 1.789752 1.789754 0.000000 11.797552 2.799488 6.420544 6.890936 4.595566 8.292548 11.168397 3.445256 9.192386 8.992843 10.562558 10.398961 5.922003 2.165577 3.933019 12.679323 2.195110 1.093734 3.449274 2.596825 8.946641 8.553369 11.023629 6.711352 4.597286 2.473731 5.023748 13.153874 13.153867 13.046098 0.000000 11.685676 2.563993 4.712007 6.572409 4.679254 7.597737 10.067517 3.442675 8.922686 7.582259 10.023438 8.883910 5.168225 3.901518 2.174941 11.437863 2.163560 3.429674 1.094310 4.023714 9.202210 6.708326 9.098275 7.038509 5.497527 4.999853 2.518510 12.053108 12.053045 11.436745 4.345473 0.000000 14.980858 2.048393 8.638185 9.842384 7.534168 11.138428 13.896933 6.127669 12.255693 11.501789 13.545310 12.888254 8.606189 5.368304 5.728858 15.361236 3.329897 3.964532 4.436609 1.099881 12.205588 10.798370 13.281729 9.915274 7.870579 6.049801 6.612231 15.909146 15.909101 15.528000 3.690464 4.494759 0.000000 13.869335 2.133740 7.944841 8.837271 6.521828 10.187016 13.008795 5.200555 11.203090 10.705667 12.534289 12.107472 7.712948 4.226927 5.138162 14.498601 2.776043 2.877780 4.094425 1.107991 11.053607 10.114657 12.606979 8.790259 6.709932 4.745232 6.137903 14.957989 15.064858 14.759457 2.390047 4.521160 1.804334 0.000000 13.869224 2.133742 7.944878 8.837256 6.521817 10.186994 13.008768 5.200550 11.203020 10.705692 12.534223 12.107488 7.712972 4.226915 5.138165 14.498574 2.776041 2.877767 4.094430 1.107991 11.053500 10.114724 12.607024 8.790207 6.709899 4.745218 6.137914 15.064851 14.957928 14.759445 2.390032 4.521172 1.804333 1.809605 0.000000 1.2976771 0.0829097 0.0780085 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= 216 216 216 217 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 9223 LenP2D= 29184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.84D-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= 215 215 215 216 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.03287772058 -1298.97168212151 0.061195599073 -1299.29369475445 -0.322012632940 -1299.31114603311 -0.017451278659 -1299.43453687684 -0.123390843731 -1299.43922795259 -0.004691075751 -1299.43992024891 -0.000692296318 -1299.44008365620 -0.000163407291 -1299.44009248027 -0.000008824079 -1299.44015372096 -0.000061240689 -1299.44015666530 -0.000002944331 -1299.44015532805 0.000001337241 -1299.44015743491 -0.000002106852 -1299.44015747529 -0.000000040387 -1299.44015747752 -0.000000002226 -1299.44015747761 -0.000000000089 -1299.44015747763 -0.000000000016 -1299.44015747764 -0.000000000016 -1299.44015748 18 1.294933477592e+03 -6.022639734276e+03 1.942032570566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98142814e-01 -1.51666126e+00 -1.03212800e-03 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 17 8 8 7 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 1 1 1 -0.035004160 -0.030685739 0.000019230 0.008816171 0.007340864 0.000004897 0.002953492 0.064224872 0.000012261 0.002776798 0.007631454 0.000004411 -0.000852947 0.009636513 -0.000004726 0.015462159 -0.011852283 -0.000004625 -0.002459378 0.006757647 -0.000000648 -0.018019705 -0.010272159 -0.000001023 0.004635253 0.002657602 -0.000002971 0.013641298 0.014171617 -0.000010754 0.022628029 0.016494169 -0.000011766 -0.002903163 0.000671019 0.000002353 -0.004674948 -0.072554185 -0.000007955 -0.002422832 -0.000428717 0.000001032 -0.012455657 0.013241254 0.000014281 -0.012811315 0.005046175 0.000002538 -0.002253862 0.015145529 0.000009457 0.004434392 -0.004626021 -0.000002756 0.002520382 -0.004610260 -0.000005194 0.003996604 0.013927608 0.000009670 0.001234011 -0.005049278 0.000001125 -0.003499854 -0.005350132 0.000002879 -0.001321804 0.002475152 -0.000000512 0.001487196 -0.000435438 -0.000000089 -0.001811692 -0.001177803 -0.000000622 -0.002797522 -0.005572763 -0.000004268 0.003359439 -0.005674762 -0.000005515 -0.002761207 -0.001265233 -0.001832353 -0.002758523 -0.001265274 0.001832635 0.002752414 0.003854888 -0.000002596 0.004453355 -0.003817651 -0.000002990 0.001788927 0.001818861 0.000001661 0.006363381 -0.005568979 -0.000004818 0.002752523 -0.007440607 -0.005505640 0.002752746 -0.007447941 0.005493392 0.072554185 0.012149236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.45503199573 -1299.45506698851 -0.000034992778 -1299.45506071795 0.000006270561 -1299.45506922492 -0.000008506967 -1299.45510275479 -0.000033529874 -1299.45510710099 -0.000004346198 -1299.45510633371 0.000000767281 -1299.45510724564 -0.000000911932 -1299.45510727397 -0.000000028324 -1299.45510727420 -0.000000000233 -1299.45510727433 -0.000000000128 -1299.45510727431 0.000000000018 -1299.45510727 12 1.294052446003e+03 -5.980799134551e+03 1.921513058368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701876 -18.791750 -18.743235 -14.053083 -14.051074 -10.044744 -9.966283 -9.965792 -9.962741 -9.956103 -9.952141 -9.924613 -9.921700 -9.916696 -9.912977 -9.911815 -9.903721 -9.903412 -9.902418 -9.894433 -9.180934 -7.006497 -6.993102 -6.992710 -0.974799 -0.966915 -0.883372 -0.864202 -0.807623 -0.775248 -0.755179 -0.712256 -0.689738 -0.680757 -0.671192 -0.646877 -0.624253 -0.586436 -0.573560 -0.566385 -0.540604 -0.527268 -0.512325 -0.496340 -0.480476 -0.463032 -0.431247 -0.426220 -0.421154 -0.413575 -0.409712 -0.403316 -0.393221 -0.384176 -0.383331 -0.379473 -0.373579 -0.367251 -0.353313 -0.352403 -0.346710 -0.335567 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-0.17966 -0.00240 0.01167 0.01970 0.00409 -0.00029 -0.00357 0.00084 0.00042 -0.01803 0.00838 -0.00266 -0.00069 0.00224 -0.00627 0.04738 -0.00007 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22403 0.97460 1.01023 1.08693 0.92898 1.79267 1.79262 1.80232 0.22806 0.22811 0.22797 0.79499 0.79427 0.91111 0.77540 0.76945 0.98465 1.13233 0.85936 0.94543 0.90209 0.96384 1.14877 1.31579 0.16662 0.34875 0.48161 1.13249 0.85922 0.97000 0.86193 1.30678 1.01256 1.07111 0.44376 0.21855 0.41028 1.15909 0.83119 0.81717 0.75044 0.95977 0.97177 1.19899 0.15427 0.16768 0.49906 1.15909 0.83119 0.81718 0.75072 0.96240 0.97081 1.19722 0.16022 0.15475 0.49819 1.17439 0.81411 0.76584 0.30663 0.81629 0.94316 0.81067 -0.10217 -0.22916 0.19837 1.17438 0.81401 0.75577 0.36267 0.91344 0.88842 0.78421 -0.08298 -0.34390 0.20056 1.17436 0.81413 0.76284 0.30471 0.80458 0.94592 0.82724 -0.09494 -0.22418 0.20202 1.17429 0.81407 0.74308 0.54364 0.89794 0.92784 0.81941 0.09609 0.19465 0.26020 1.17433 0.81408 0.75107 0.54746 0.94816 0.91128 0.77184 0.08193 0.11124 0.23484 1.17450 0.81384 0.74396 0.70929 0.84246 0.84852 0.84026 0.04275 -0.02533 0.25462 1.17440 0.81401 0.75297 0.55972 0.91476 0.93414 0.75825 0.05584 0.17763 0.25498 1.17445 0.81438 0.78975 0.12936 0.84407 0.86025 0.79412 0.13821 0.03347 0.15098 1.17433 0.81409 0.74366 0.56643 0.91296 0.91557 0.79980 0.13029 0.13675 0.26858 1.17435 0.81409 0.75199 0.54930 0.94167 0.92037 0.76320 0.04838 0.11084 0.23674 1.17419 0.81433 0.72291 0.72273 0.87293 0.92896 0.93170 0.14862 0.24823 0.23420 1.17446 0.81406 0.77473 0.31246 0.77231 0.94252 0.81832 -0.05452 -0.08005 0.20417 1.17432 0.81416 0.74661 0.51792 0.92227 0.91210 0.80264 0.06198 0.09265 0.28298 1.17435 0.81408 0.74925 0.56191 0.91444 0.93481 0.77628 0.03098 0.14698 0.24903 1.17435 0.81432 0.74798 0.68621 0.82525 0.84716 0.96289 0.14764 0.14520 0.18672 0.51210 0.24441 0.50484 0.18488 0.51527 0.25052 0.50013 0.20898 0.50045 0.21241 0.51611 0.27209 0.50571 0.18635 0.50635 0.25033 0.50635 0.25033 0.51167 0.26454 0.51571 0.24373 0.51119 0.23833 0.51300 0.24125 0.51180 0.26958 0.51180 0.26958 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O N 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 H H H -0.070216 -0.264590 -0.286676 -0.509430 -0.501761 0.501860 0.533419 0.483327 -0.471185 -0.346227 -0.244872 -0.396724 0.270961 -0.462449 -0.310940 -0.798804 0.321543 -0.327609 -0.352120 -0.537725 0.243488 0.310285 0.234204 0.290886 0.287140 0.211806 0.307939 0.243320 0.243319 0.223789 0.240564 0.250485 0.245753 0.218620 0.218620 0.00000 9.14873105e-01 -1.55868284e+00 -5.02388267e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3254 -3.9618 -0.0013 4.5938 -109.9309 -113.6776 -130.6808 -21.2020 -0.0051 0.0055 8.1655 4.4188 -12.5844 -21.2020 -0.0051 0.0055 340.7184 33.4705 0.0615 48.6791 8.6374 -0.0037 40.0985 13.4414 0.0143 0.0075 -13891.7921 -1047.0316 -150.9569 -1113.1620 0.0268 -208.7008 -0.0386 0.3306 -0.0826 -2757.0469 -2738.2264 -232.1274 0.0504 0.0965 -50.0252 0 -1299.4551073 7.004E-9 1.494E-4 6.070872,3.2852879,-9.3561599,-15.7631564,-0.003774,0.0041164 C01 [X(C15H15Cl1N2O2)] 0.9148731 -1.5586828 -0.0005024 @ -0.000188492 -0.000238113 0.000000081 -0.000156975 -0.000091273 0.000000032 0.000241156 -0.000350764 -0.000009935 0.000155646 -0.000260455 -0.000003882 -0.000198619 -0.000211106 -0.000006303 -0.000143258 0.000202629 -0.000002063 -0.000401248 -0.000212286 -0.000000083 0.000175584 0.000117044 -0.000000431 0.000194430 -0.000424991 0.000000100 -0.000106713 -0.000021166 0.000000411 0.000064992 0.000416052 0.000000024 0.000186708 0.000249372 0.000000131 0.000124589 0.000671987 0.000024407 -0.000206808 -0.000105978 -0.000000230 -0.000147951 -0.000053981 -0.000000904 0.000241192 -0.000017621 -0.000000196 0.000306671 -0.000170100 -0.000000115 0.000263113 0.000143966 0.000000301 -0.000047257 0.000321004 0.000000206 -0.000254596 -0.000024675 -0.000000161 -0.000021112 0.000065898 -0.000000411 -0.000016250 -0.000048627 -0.000000208 0.000009335 -0.000016540 0.000000049 -0.000088976 0.000026130 -0.000000829 0.000075833 0.000013460 -0.000000775 -0.000004729 -0.000012053 0.000000109 -0.000041586 0.000021440 0.000000422 -0.000064876 0.000003416 -0.000018482 -0.000064810 0.000003737 0.000018787 -0.000047520 -0.000008119 -0.000000091 0.000113028 -0.000001124 0.000000172 0.000024291 -0.000023357 -0.000000169 -0.000017338 0.000029912 -0.000000045 0.000021312 0.000003095 -0.000031202 0.000021237 0.000003184 0.000031283 275.6256999999998 AuxInfo=1/0/N:16,20,12,10,14,15,18,19,9,7,8,6,17,11,13,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s6;s6;s1s7s9;s7s10;s3s4s5;s8;s8;s7;s2;s14s17;s15s17;s2;s9;s10;s12;s4;s5;s14;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000295130 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:16,20,12,10,14,15,18,19,9,7,8,6,17,11,13,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s6;s6;s1s7s9;s7s10;s3s4s5;s8;s8;s7;s2;s14s17;s15s17;s2;s9;s10;s12;s4;s5;s14;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7415.inp" -scrdir="/scratch/" chk=000295130-Freq.chk nprocshared=4 mem=3GB #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 000295130 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 35 16 16 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000649 0.000153 0.006094 0.002578 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.736382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.7785314926 238 552 238 76 76 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:16,20,12,10,14,15,18,19,9,7,8,6,17,11,13,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s6;s6;s1s7s9;s7s10;s3s4s5;s8;s8;s7;s2;s14s17;s15s17;s2;s9;s10;s12;s4;s5;s14;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.105564 0.000000 7.078956 6.605534 0.000000 5.184283 7.931508 2.360168 0.000000 7.449146 5.670635 2.359614 2.332071 0.000000 4.106781 9.182753 2.977100 1.420928 3.706216 0.000000 2.809558 11.899102 5.365722 4.302841 6.574399 2.883852 0.000000 8.867995 4.244132 2.990288 3.714797 1.426993 5.034252 7.856243 0.000000 2.771097 10.354131 4.377484 2.422847 4.725084 1.421198 2.482146 6.129669 0.000000 4.633198 9.482086 2.896381 2.508139 4.444739 1.420000 2.489643 5.582352 2.448781 0.000000 1.832415 11.608242 5.349586 3.712709 6.043639 2.439383 1.414726 7.421568 1.402984 2.801353 0.000000 4.100855 10.860751 4.256831 3.771881 5.837115 2.441418 1.419150 6.991873 2.799479 1.409542 2.394975 0.000000 6.543958 6.644355 1.265812 1.409964 1.402341 2.538400 5.318420 2.540566 3.772980 3.072431 4.968960 4.477037 0.000000 9.713026 3.763567 4.386617 4.731511 2.430227 6.128429 9.002933 1.417196 7.061850 6.844989 8.418901 8.247435 3.772791 0.000000 9.617725 3.696711 2.909780 4.453844 2.511392 5.581396 8.221216 1.422977 6.846649 5.787692 8.020769 7.164045 3.073913 2.447516 0.000000 3.147224 13.350689 6.772482 5.817072 8.084235 4.398163 1.514337 9.351650 3.875949 3.876497 2.571875 2.564226 6.811272 10.513746 9.660271 0.000000 11.707972 1.406134 5.343134 6.541169 4.266917 7.814775 10.567618 2.841589 8.962248 8.183382 10.230823 9.576886 5.279291 2.441322 2.456371 12.035221 0.000000 11.109581 2.501904 5.392717 6.070222 3.740197 7.441891 10.294295 2.464401 8.435971 8.046575 9.776829 9.456051 4.994487 1.411095 2.839502 11.796995 1.416198 0.000000 11.016606 2.388349 4.263232 5.843375 3.776884 6.986438 9.607979 2.445751 8.245676 7.157245 9.425813 8.517109 4.474854 2.807359 1.405047 11.033633 1.416233 2.447119 0.000000 13.963235 1.463420 7.792740 8.855361 6.531746 10.179613 12.975042 5.147554 11.256521 10.618071 12.566627 12.016673 7.662319 4.301482 4.906172 14.454659 2.451528 2.891451 3.725606 0.000000 2.864491 10.387053 4.907478 2.648268 4.720022 2.195518 3.460769 6.146515 1.096008 3.450811 2.165688 3.895192 4.056596 6.887959 7.057903 4.737468 8.981504 8.293680 8.424522 11.167876 0.000000 5.723543 8.757506 2.181080 2.759647 4.179531 2.174333 3.475140 5.108124 3.436159 1.090420 3.891773 2.184512 2.782985 6.460757 5.072992 4.748425 7.518718 7.548615 6.389260 9.969739 4.354264 0.000000 4.971053 11.236725 4.681423 4.661532 6.547086 3.428353 2.163652 7.581952 3.895685 2.160285 3.391387 1.096228 5.150408 8.904223 7.564560 2.753220 10.015055 10.034841 8.857613 12.466534 4.991420 2.500362 0.000000 5.097323 8.100840 3.245709 1.022067 2.445684 2.068385 4.784557 3.867030 2.515579 3.378577 3.914835 4.509668 2.092429 4.615838 4.868032 6.272910 6.694797 6.015077 6.198233 8.881268 2.291222 3.759448 5.482311 0.000000 7.205233 6.143157 3.244225 2.443037 1.022153 3.859198 6.729323 2.069665 4.608687 4.859418 5.994602 6.190287 2.086171 2.521742 3.380178 8.240927 4.746655 3.931032 4.515405 6.816054 4.368339 4.801855 7.014764 2.114083 0.000000 9.393098 4.660469 4.901676 4.707919 2.640277 6.128548 9.005838 2.183358 6.870028 7.039935 8.263878 8.408042 4.040880 1.098419 3.445958 10.518663 3.431362 2.166648 3.905749 4.953043 6.530407 6.819681 9.168590 4.356779 2.280917 0.000000 9.208745 4.563851 2.193517 4.187792 2.759003 5.106066 7.553346 2.177495 6.461901 5.072394 7.518539 6.396675 2.783687 3.434910 1.090793 8.939178 3.447232 3.930282 2.175822 5.867215 6.835886 4.240515 6.689979 4.809353 3.758279 4.346631 0.000000 3.055617 13.913514 7.387560 6.299860 8.582918 4.912637 2.176327 9.876695 4.237022 4.528631 2.903694 3.298902 7.355445 10.996112 10.242318 1.105579 12.586393 12.298980 11.620580 14.987443 4.979647 5.427269 3.526682 6.671313 8.677644 10.949088 9.554500 0.000000 3.055430 13.913468 7.387569 6.299882 8.582921 4.912652 2.176328 9.876682 4.236973 4.528699 2.903615 3.298983 7.355473 10.996109 10.242280 1.105578 12.586357 12.298964 11.620532 14.987408 4.979564 5.427360 3.526809 6.671315 8.677654 10.949106 9.554455 1.773496 0.000000 4.245346 13.493532 6.889817 6.301714 8.467580 4.893409 2.165663 9.648673 4.647734 4.067531 3.473138 2.658719 7.125829 10.888856 9.799406 1.102818 12.225268 12.112306 11.133834 14.668881 5.604880 4.747190 2.384947 6.890339 8.744568 10.997717 8.987167 1.789752 1.789754 0.000000 11.797552 2.799487 6.420545 6.890936 4.595567 8.292548 11.168397 3.445257 9.192386 8.992844 10.562559 10.398962 5.922004 2.165578 3.933018 12.679324 2.195110 1.093734 3.449275 2.596825 8.946642 8.553369 11.023629 6.711353 4.597286 2.473732 5.023748 13.153874 13.153868 13.046098 0.000000 11.685675 2.563993 4.712006 6.572409 4.679254 7.597737 10.067517 3.442675 8.922686 7.582259 10.023438 8.883910 5.168226 3.901518 2.174941 11.437864 2.163560 3.429674 1.094309 4.023714 9.202210 6.708326 9.098276 7.038509 5.497527 4.999853 2.518510 12.053108 12.053046 11.436744 4.345473 0.000000 14.980857 2.048393 8.638184 9.842384 7.534167 11.138428 13.896933 6.127669 12.255693 11.501789 13.545310 12.888254 8.606189 5.368304 5.728857 15.361237 3.329897 3.964532 4.436609 1.099881 12.205588 10.798369 13.281729 9.915273 7.870579 6.049801 6.612231 15.909146 15.909101 15.528000 3.690463 4.494759 0.000000 13.869334 2.133740 7.944840 8.837271 6.521827 10.187015 13.008794 5.200555 11.203089 10.705666 12.534288 12.107471 7.712947 4.226927 5.138161 14.498601 2.776043 2.877779 4.094424 1.107991 11.053607 10.114656 12.606979 8.790259 6.709931 4.745231 6.137902 14.957988 15.064858 14.759456 2.390046 4.521160 1.804334 0.000000 13.869223 2.133742 7.944878 8.837256 6.521817 10.186994 13.008767 5.200550 11.203020 10.705692 12.534222 12.107487 7.712972 4.226915 5.138164 14.498574 2.776041 2.877767 4.094430 1.107991 11.053500 10.114724 12.607024 8.790207 6.709899 4.745218 6.137913 15.064851 14.957928 14.759445 2.390031 4.521171 1.804332 1.809604 0.000000 C15H15ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:16,20,12,10,14,15,18,19,9,7,8,6,17,11,13,1,5,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;;s5;s6;s6;s1s7s9;s7s10;s3s4s5;s8;s8;s7;s2;s14s17;s15s17;s2;s9;s10;s12;s4;s5;s14;s15;s16;s16;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2976771 0.0829097 0.0780085 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= 11935 NPrTT= 60495 LenC2= 9223 LenP2D= 29184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.84D-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= 215 215 215 216 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.06421876029 -1298.92950448039 0.134714279901 -1299.29709309875 -0.367588618358 -1299.34118011408 -0.044087015326 -1299.44735873991 -0.106178625831 -1299.45413183431 -0.006773094400 -1299.45487178020 -0.000739945889 -1299.45505842152 -0.000186641325 -1299.45506870190 -0.000010280379 -1299.45505201989 0.000016682013 -1299.45505529682 -0.000003276929 -1299.45505363262 0.000001664201 -1299.45505602363 -0.000002391012 -1299.45505606544 -0.000000041809 -1299.45505606712 -0.000000001681 -1299.45505606723 -0.000000000116 -1299.45505606726 -0.000000000025 -1299.45505606728 -0.000000000022 -1299.45505607 18 1.294052718182e+03 -5.980799682767e+03 1.921513377025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 7.58D+02 1.91D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.86D+02 3.73D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 7.14D-01 9.43D-02. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.28D-04 2.69D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 8.60D-08 2.64D-05. 17 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 5.79D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.76D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.151 3.696 189.637 -0.014 -0.019 84.628 580.836 -9.208 419.783 -0.019 -0.055 126.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2546.300S 2018-04-16T19:16:50.000+02:00 -100.70187 -18.79175 -18.74323 -14.05309 -14.05107 -10.04474 -9.96628 -9.96579 -9.96274 -9.95610 -9.95214 -9.92461 -9.92170 -9.91669 -9.91297 -9.91181 -9.90371 -9.90341 -9.90241 -9.89443 -9.18093 -7.00649 -6.99310 -6.99271 -0.97480 -0.96691 -0.88337 -0.86420 -0.80762 -0.77524 -0.75517 -0.71225 -0.68974 -0.68075 -0.67119 -0.64687 -0.62425 -0.58644 -0.57356 -0.56638 -0.54060 -0.52727 -0.51232 -0.49634 -0.48047 -0.46303 -0.43124 -0.42622 -0.42115 -0.41357 -0.40971 -0.40332 -0.39322 -0.38417 -0.38333 -0.37947 -0.37358 -0.36725 -0.35331 -0.35240 -0.34671 -0.33556 -0.33046 -0.31872 -0.31247 -0.30915 -0.29269 -0.28133 -0.26841 -0.26480 -0.24618 -0.23032 -0.22339 -0.22276 -0.19996 -0.17676 -0.05068 -0.04504 -0.04160 -0.02072 -0.01668 0.01195 0.01589 0.04323 0.06848 0.08532 0.09046 0.09545 0.10522 0.10730 0.10944 0.12592 0.13650 0.14085 0.14224 0.15111 0.15783 0.16108 0.16649 0.16991 0.17664 0.18019 0.18772 0.19022 0.20225 0.21913 0.22968 0.23227 0.23715 0.24367 0.24802 0.25248 0.26087 0.26425 0.27491 0.28101 0.28577 0.29090 0.29546 0.30029 0.30066 0.30751 0.31502 0.33054 0.33289 0.33688 0.35101 0.35363 0.35468 0.36157 0.36493 0.36747 0.37628 0.38017 0.38071 0.39796 0.39822 0.40081 0.41098 0.41391 0.41685 0.42900 0.43155 0.43397 0.43508 0.44373 0.45395 0.47796 0.48780 0.49703 0.49834 0.50691 0.51307 0.53781 0.55347 0.55375 0.58154 0.59672 0.60734 0.61287 0.62006 0.62986 0.63566 0.65302 0.67846 0.69448 0.69631 0.70366 0.71454 0.72541 0.76434 0.77958 0.78356 0.78404 0.79865 0.81425 0.84800 0.85682 0.87163 0.89585 0.90593 0.91828 0.92720 0.94404 0.95803 0.96968 0.98175 1.00447 1.01490 1.02560 1.03528 1.04174 1.04448 1.06710 1.07452 1.08289 1.09129 1.11398 1.13183 1.14431 1.16519 1.17228 1.22772 1.25837 1.28534 1.30660 1.32290 1.36329 1.37879 1.44273 1.48681 1.51502 1.73404 1.78996 5.87929 5.91489 5.93086 8.83032 22.26043 22.30669 22.40273 22.51119 22.53390 22.53975 22.57376 22.57504 22.61607 22.62384 22.66389 22.69322 22.70614 22.77315 22.78264 31.46319 31.51853 41.55057 41.55931 217.73484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O N 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 H H H -0.070225 -0.264604 -0.286702 -0.509461 -0.501806 0.501928 0.533419 0.483387 -0.471195 -0.346242 -0.244850 -0.396744 0.271052 -0.462476 -0.310957 -0.798800 0.321614 -0.327655 -0.352133 -0.537736 0.243483 0.310269 0.234201 0.290891 0.287144 0.211803 0.307932 0.243313 0.243313 0.223790 0.240568 0.250480 0.245755 0.218622 0.218622 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 Cl O O N N C C C C C C C C C C C C C C C -0.070225 -0.264604 -0.286702 -0.218569 -0.214662 0.501928 0.533419 0.483387 -0.227712 -0.035973 -0.244850 -0.162543 0.271052 -0.250673 -0.003025 -0.088385 0.321614 -0.087087 -0.101653 0.145264 0.00000 -8.73899480e-01 -1.58204254e+00 5.03187686e-04 3.86151049e+02 3.69608413e+00 1.89637373e+02 -1.41238613e-02 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