Gaussian 09 GINC-KIMIK2030 CBGUSER 000222383 EM64L-G09RevD.01 30-Nov-2017 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 209.58749999999992 0 1 AuxInfo=1/0/N:8,6,5,15,13,14,10,11,4,12,7,9,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31ClO1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s2s3;s7;s7;s1s9;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26583.inp" -scrdir="/scratch/" chk=000222383.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 000222383 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 14 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 1 34.9688527 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 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 1.0078250 3 0 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 12 9 4 7 9 5 16 17 6 18 19 8 20 21 10 11 22 23 24 12 13 25 14 26 27 28 15 29 15 30 31 1.7684 1.2121 1.4899 1.45 1.4139 1.5378 1.1148 1.1119 1.5335 1.1091 1.1093 1.5263 1.1079 1.1086 1.4058 1.4068 1.0967 1.0965 1.0962 1.5215 1.396 1.0915 1.3964 1.0874 1.1128 1.1092 1.3987 1.09 1.3983 1.0895 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 7 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 8 8 20 3 3 10 6 6 6 22 22 23 2 2 3 7 7 13 7 7 14 1 1 1 9 9 27 10 10 15 11 11 15 13 13 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 7 9 9 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 10 11 11 22 23 24 23 24 24 3 12 12 13 25 25 14 26 26 9 27 28 27 28 28 15 29 29 15 30 30 14 31 31 116.8981 122.1354 120.3529 111.4724 109.2991 109.4866 109.6223 111.1373 105.6455 111.0806 109.7909 110.4639 110.0795 110.0242 105.2451 111.4724 110.1726 109.9466 109.6315 109.5513 105.9133 120.478 119.1091 120.4125 111.7086 111.172 111.8568 107.2514 107.2933 107.305 121.2791 122.9829 115.7172 119.3683 120.3456 120.2571 119.3536 120.6934 119.9451 109.0686 108.3126 108.3914 111.4912 111.2256 108.2586 120.5357 119.4996 119.9645 120.5196 119.5673 119.9117 119.802 120.0864 120.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 4 4 9 9 4 4 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 11 11 3 3 10 10 2 2 2 3 3 3 7 7 25 25 7 7 26 26 10 10 29 29 11 11 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 4 4 4 4 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 16 17 5 16 17 10 11 10 11 2 12 2 12 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 14 26 14 26 1 27 28 1 27 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 -96.4116 24.9269 140.2053 74.6293 -164.0321 -48.7538 129.7861 -50.4308 -41.4237 138.3594 -173.5099 8.1007 -2.7715 178.8391 179.4327 57.4436 -58.1864 58.2824 -63.7067 -179.3367 -58.1283 179.8826 64.2525 179.1964 57.2496 -59.1143 -58.9826 179.0705 62.7067 56.5612 -65.3857 178.2504 59.8169 179.586 -60.4766 -177.9239 -58.1549 61.7826 -62.1012 57.6679 177.6053 -179.5739 2.3792 0.6458 -177.4011 179.2557 -1.7636 -0.961 178.0197 4.2245 123.7877 -115.2721 -177.4165 -57.8533 63.0869 0.1998 -179.6456 178.2485 -1.5969 0.435 -179.9988 -178.5535 1.0127 -0.7224 179.7861 179.1223 -0.3692 0.4005 179.8919 -179.1642 0.3272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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= 8001 NPrTT= 39702 LenC2= 7265 LenP2D= 23783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00260 0.00321 0.00418 0.00459 0.00988 0.01068 0.01726 0.01875 0.02065 0.02086 0.02103 0.02112 0.02120 0.02127 0.02128 0.02135 0.03514 0.03540 0.03897 0.04624 0.04791 0.04839 0.05338 0.05509 0.05561 0.06647 0.07075 0.08294 0.08328 0.09464 0.12027 0.12204 0.12898 0.14871 0.15854 0.15927 0.15999 0.16000 0.16000 0.16012 0.16027 0.16065 0.16070 0.21105 0.21782 0.21979 0.22019 0.22150 0.22895 0.23490 0.23911 0.24496 0.24725 0.26049 0.29175 0.29200 0.29811 0.30674 0.30859 0.32208 0.32301 0.32507 0.32679 0.32720 0.32745 0.32818 0.32970 0.33864 0.34071 0.34099 0.34583 0.34785 0.34837 0.34935 0.35085 0.35618 0.36283 0.39633 0.41482 0.41813 0.44943 0.45895 0.45961 0.47579 0.53631 0.90363 RFO step: Lambda=-9.20815995D-08. 1 2 3 0.00160937 0.00000142 0.00000000 0.00000120 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.51552 2.37999 2.81681 2.74487 2.65473 2.92264 2.08690 2.08729 2.92174 2.09268 2.09583 2.91736 2.09674 2.09596 2.67703 2.67707 2.08994 2.08824 2.09033 2.92128 2.66659 2.06515 2.66885 2.07091 2.07865 2.08305 2.67295 2.07021 2.67118 2.07040 2.06997 2.04325 2.14673 2.08875 1.97307 1.88693 1.91903 1.90169 1.92713 1.85144 1.95967 1.89823 1.91741 1.91489 1.91233 1.85852 1.96311 1.91241 1.90722 1.91059 1.91100 1.85645 2.10542 2.08854 2.08914 1.93693 1.94374 1.93840 1.88210 1.87864 1.88134 2.14850 2.13581 1.99832 2.09193 2.08873 2.10234 2.09702 2.09515 2.09071 1.94653 1.84920 1.84951 1.96176 1.93458 1.91720 2.10415 2.08408 2.09495 2.09842 2.08717 2.09748 2.08559 2.09898 2.09859 -1.45111 0.65564 2.66957 1.58873 -2.58770 -0.57377 2.17909 -0.94811 -0.86430 2.29169 -3.08063 0.09621 -0.04333 3.13352 3.09419 0.97162 -1.05625 0.99585 -1.12672 3.12860 -1.03095 3.12967 1.10179 -3.13774 1.01613 -1.01157 -1.02472 3.12915 1.10145 1.00982 -1.11949 3.13599 1.04327 3.14029 -1.04583 -3.10958 -1.01255 1.08451 -1.08076 1.01627 3.11333 -3.11989 0.04219 0.00730 -3.11380 3.11126 -0.05742 -0.01608 3.09844 0.21073 2.28462 -1.84556 -2.96583 -0.89194 1.26106 0.00591 -3.13657 3.12685 -0.01563 0.01168 3.13787 -3.10290 0.02329 -0.01033 3.13945 3.13215 -0.00125 0.00152 3.13491 -3.12458 0.00882 -0.00003 -0.00007 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-0.00074 -0.00090 -0.00083 -0.00028 -0.00044 -0.00036 0.00040 0.00034 -0.00003 -0.00009 0.00010 0.00022 0.00059 0.00071 0.00017 0.00018 0.00010 0.00027 0.00028 0.00021 0.00024 0.00025 0.00017 -0.00015 -0.00013 -0.00013 -0.00020 -0.00018 -0.00018 -0.00020 -0.00017 -0.00017 0.00000 0.00002 0.00002 -0.00005 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00017 -0.00026 -0.00011 -0.00020 0.00015 0.00008 0.00009 0.00002 0.00072 0.00069 0.00082 0.00060 0.00057 0.00070 0.00007 0.00006 0.00016 0.00014 -0.00003 0.00001 0.00004 0.00008 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00007 0.00002 -0.00001 -0.00004 0.00009 -0.00001 0.00008 -0.00006 -0.00003 0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00016 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00008 -0.00024 0.00032 0.00001 -0.00006 -0.00004 0.00005 0.00004 0.00000 0.00004 0.00003 -0.00011 0.00002 0.00003 -0.00002 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0.00002 -0.00003 -0.00022 -0.00027 0.00000 0.00003 0.00024 0.00027 0.00234 0.00230 0.00254 0.00224 0.00221 0.00244 0.00006 0.00007 0.00011 0.00012 -0.00009 0.00001 -0.00013 -0.00002 0.00008 0.00002 0.00008 0.00002 -0.00007 -0.00001 -0.00017 -0.00011 3.51539 2.37997 2.81673 2.74473 2.65467 2.92272 2.08693 2.08734 2.92172 2.09266 2.09582 2.91731 2.09674 2.09594 2.67702 2.67703 2.08988 2.08819 2.09028 2.92116 2.66651 2.06513 2.66878 2.07088 2.07863 2.08307 2.67286 2.07018 2.67111 2.07038 2.06993 2.04341 2.14632 2.08904 1.97300 1.88688 1.91905 1.90165 1.92725 1.85148 1.95959 1.89826 1.91743 1.91497 1.91229 1.85851 1.96311 1.91235 1.90725 1.91061 1.91099 1.85647 2.10556 2.08845 2.08909 1.93695 1.94370 1.93842 1.88211 1.87864 1.88135 2.14854 2.13562 1.99847 2.09193 2.08877 2.10231 2.09704 2.09520 2.09064 1.94639 1.84908 1.84955 1.96208 1.93433 1.91735 2.10419 2.08402 2.09498 2.09844 2.08712 2.09753 2.08556 2.09899 2.09860 -1.45263 0.65398 2.66794 1.58767 -2.58890 -0.57494 2.17968 -0.94728 -0.86411 2.29212 -3.08051 0.09643 -0.04275 3.13420 3.09472 0.97209 -1.05580 0.99652 -1.12611 3.12919 -1.03037 3.13019 1.10230 -3.13789 1.01599 -1.01172 -1.02484 3.12904 1.10134 1.00971 -1.11959 3.13589 1.04337 3.14038 -1.04576 -3.10953 -1.01252 1.08453 -1.08069 1.01632 3.11337 -3.11987 0.04217 0.00708 -3.11407 3.11126 -0.05738 -0.01584 3.09870 0.21307 2.28692 -1.84302 -2.96359 -0.88973 1.26351 0.00597 -3.13650 3.12696 -0.01551 0.01159 3.13788 -3.10303 0.02327 -0.01025 3.13948 3.13223 -0.00123 0.00145 3.13491 -3.12475 0.00871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000019 0.006817 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385706e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 12 9 4 7 9 5 16 17 6 18 19 8 20 21 10 11 22 23 24 12 13 25 14 26 27 28 15 29 15 30 31 1.8603 1.2594 1.4906 1.4525 1.4048 1.5466 1.1043 1.1045 1.5461 1.1074 1.1091 1.5438 1.1095 1.1091 1.4166 1.4166 1.1059 1.105 1.1062 1.5459 1.4111 1.0928 1.4123 1.0959 1.1 1.1023 1.4145 1.0955 1.4135 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 4 4 7 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 8 8 20 3 3 10 6 6 6 22 22 23 2 2 3 7 7 13 7 7 14 1 1 1 9 9 27 10 10 15 11 11 15 13 13 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 7 9 9 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 10 11 11 22 23 24 23 24 24 3 12 12 13 25 25 14 26 26 9 27 28 27 28 28 15 29 29 15 30 30 14 31 31 117.0698 122.9986 119.6765 113.0489 108.1131 109.9524 108.9591 110.4164 106.0799 112.281 108.7607 109.8593 109.7151 109.5683 106.4855 112.4777 109.5731 109.2759 109.4687 109.4922 106.3669 120.6317 119.6645 119.6987 110.9779 111.3683 111.0623 107.8366 107.6381 107.7929 123.1 122.3728 114.495 119.8586 119.6754 120.4554 120.1501 120.0431 119.7887 111.5281 105.9512 105.969 112.4006 110.8431 109.8475 120.5591 119.4092 120.0317 120.2309 119.5863 120.177 119.4955 120.2625 120.2402 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 7 7 9 9 9 4 4 9 9 4 4 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 11 11 3 3 10 10 2 2 2 3 3 3 7 7 25 25 7 7 26 26 10 10 29 29 11 11 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 4 4 4 4 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 16 17 5 16 17 10 11 10 11 2 12 2 12 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 13 25 13 25 14 26 14 26 1 27 28 1 27 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 -83.1426 37.5654 152.9554 91.0277 -148.2642 -32.8743 124.8527 -54.3225 -49.5206 131.3042 -176.5074 5.5127 -2.4826 179.5374 177.2838 55.6698 -60.5189 57.058 -64.556 179.2553 -59.0692 179.3168 63.1281 -179.7792 58.2202 -57.9587 -58.7122 179.2873 63.1083 57.8584 -64.1422 179.6789 59.7747 179.9256 -59.9218 -178.1655 -58.0146 62.138 -61.9228 58.2281 178.3807 -178.7565 2.4174 0.4184 -178.4077 178.2619 -3.2897 -0.9211 177.5273 12.0742 130.8992 -105.7427 -169.9295 -51.1045 72.2536 0.3387 -179.712 179.1555 -0.8953 0.6693 179.7867 -177.7831 1.3344 -0.5921 179.8775 179.459 -0.0714 0.0869 179.6174 -179.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.58749999999992 AuxInfo=1/0/N:8,6,5,15,13,14,10,11,4,12,7,9,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31ClO1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s2s3;s7;s7;s1s9;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837337 0.000000 4.003660 2.290817 0.000000 4.623497 3.647370 1.489901 0.000000 4.890613 4.281329 2.502370 1.537762 0.000000 5.990020 5.744016 3.857369 2.532358 1.533531 0.000000 5.163192 2.784821 1.449986 2.505385 3.386857 4.696872 0.000000 6.685934 6.663336 5.030938 3.892250 2.528805 1.526291 5.804961 0.000000 2.683356 1.212074 1.413905 2.541653 3.231171 4.626424 2.484665 5.634305 0.000000 5.459227 2.815174 2.479234 3.652761 4.137785 5.552354 1.405821 6.411206 3.003288 0.000000 6.308481 4.003467 2.462948 3.013729 4.103884 5.117976 1.406778 6.355670 3.654662 2.440828 0.000000 1.768400 2.406686 2.486208 2.874742 3.302647 4.411692 3.840955 5.330288 1.521536 4.465441 4.881707 0.000000 6.787964 4.044124 3.750691 4.804250 5.290542 6.597636 2.418672 7.415246 4.358813 1.395975 2.802613 5.843496 0.000000 7.484159 4.940840 3.740454 4.341333 5.261784 6.236470 2.419662 7.363879 4.828380 2.803013 1.396374 6.165875 2.419868 0.000000 7.697062 4.964348 4.246049 5.086230 5.769265 6.897164 2.796163 7.844289 5.117892 2.426802 2.426548 6.575829 1.398742 1.398276 0.000000 5.679153 4.421233 2.135490 1.114754 2.181450 2.764060 2.575519 4.188488 3.431740 3.837674 2.543966 3.933523 4.744037 3.782351 4.725575 0.000000 4.360806 3.955692 2.135725 1.111881 2.198664 2.785221 3.344841 4.203743 2.775718 4.551307 3.740003 2.615682 5.736493 5.122002 5.976805 1.774117 0.000000 5.468119 4.420049 2.738463 2.179372 1.109069 2.179356 3.178453 2.773701 3.574503 3.646770 3.929078 3.993939 4.655945 4.874965 5.187045 2.540484 3.112024 0.000000 4.098787 3.972116 2.754801 2.188145 1.109282 2.178809 3.840198 2.753783 2.969633 4.396876 4.805042 2.725558 5.668123 5.985742 6.355176 3.107206 2.575262 1.762820 0.000000 5.796547 5.951588 4.151827 2.760487 2.179679 1.107914 5.195681 2.166399 4.764167 6.183457 5.578295 4.251875 7.307256 6.804830 7.580144 3.082658 2.549804 3.099370 2.556142 0.000000 6.838016 6.264466 4.152449 2.772183 2.177295 1.108590 4.736895 2.165875 5.170552 5.675086 4.861190 5.166009 6.553283 5.865070 6.637048 2.537857 3.117135 2.535941 3.097510 1.769169 0.000000 7.152190 6.801794 5.200778 4.228182 2.798063 2.184159 5.739148 1.096684 5.883601 6.160901 6.295728 5.819555 7.032224 7.145206 7.481191 4.426574 4.778784 2.588179 3.106655 3.092142 2.537099 0.000000 7.576065 7.679928 5.962177 4.703214 3.488375 2.177305 6.732307 1.096468 6.609125 7.413698 7.149221 6.216653 8.374619 8.139397 8.704101 4.864185 4.883093 3.780908 3.769562 2.504653 2.500682 1.765837 0.000000 6.172075 6.522188 5.206293 4.225401 2.805251 2.185613 6.128532 1.096177 5.537091 6.637729 6.868623 5.033318 7.744550 7.938355 8.333250 4.763203 4.434466 3.146800 2.574894 2.537813 3.092726 1.766079 1.766037 0.000000 4.872383 2.377753 2.710601 3.940412 4.173996 5.672521 2.172130 6.369400 2.766765 1.091497 3.430465 4.136703 2.162324 3.894111 3.415935 4.386183 4.781480 3.696845 4.160016 6.289140 5.988468 6.120799 7.429452 6.421617 0.000000 6.448240 4.482501 2.687997 2.823693 4.112822 4.891435 2.173314 6.266408 3.924495 3.428996 1.087441 4.907817 3.889798 2.156001 3.409814 2.139019 3.309371 4.175022 4.896726 5.188054 4.538608 6.354593 6.950377 6.837106 4.333018 0.000000 2.366861 3.159079 2.785080 2.739858 2.650016 3.631927 4.163275 4.362380 2.189489 4.757138 5.223412 1.112756 6.147612 6.512079 6.908143 3.850069 2.564920 3.409966 1.846559 3.501751 4.528371 4.891109 5.250321 3.967585 4.383431 5.246537 0.000000 2.365436 3.109988 2.816734 2.922579 3.653995 4.514061 4.195618 5.607828 2.183441 5.070817 4.977814 1.109197 6.397577 6.326250 6.939535 3.853417 2.271897 4.508714 3.287746 4.127814 5.169878 6.231320 6.370395 5.404969 4.932513 4.769712 1.800541 0.000000 7.262103 4.549605 4.629103 5.726881 6.052047 7.388936 3.406063 8.063231 5.042560 2.152996 3.892574 6.511327 1.090002 3.408054 2.160458 5.746148 6.672997 5.330561 6.319893 8.147252 7.401838 7.591724 9.050115 8.325146 2.482844 4.979670 6.792918 7.172245 0.000000 8.392344 5.919812 4.614299 5.025841 6.007032 6.807426 3.407091 7.978681 5.754020 3.892450 2.153632 7.020840 3.407268 1.089460 2.159027 4.291691 5.714064 5.668080 6.821212 7.331656 6.290307 7.776864 8.659320 8.643786 4.983457 2.476843 7.372865 7.058947 4.307938 0.000000 8.726365 5.953420 5.333768 6.141120 6.781326 7.855447 3.883894 8.750371 6.181176 3.410974 3.411007 7.651796 2.159876 2.159706 1.087732 5.714839 7.034938 6.136448 7.387773 8.574660 7.528020 8.314615 9.581635 9.276538 4.312139 4.305783 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22405 0.97405 1.01124 1.08724 0.91772 1.80227 1.78573 1.80044 0.22727 0.22862 0.22759 0.91866 0.70840 0.89345 0.93555 0.58590 0.89804 1.13244 0.85923 0.97230 0.84104 1.22218 1.16192 1.02923 0.32837 0.30169 0.34233 1.15920 0.83102 0.81349 0.75944 0.94804 0.96904 1.15916 0.11417 0.10769 0.40909 1.17434 0.81415 0.73018 0.67464 0.88201 0.84129 0.90324 0.13021 0.12235 0.13731 1.17429 0.81421 0.72663 0.60231 0.90011 0.88902 0.87396 0.12509 0.11921 0.11024 1.17427 0.81430 0.72405 0.60238 0.89391 0.88434 0.88670 0.12816 0.11321 0.11771 1.17438 0.81404 0.76443 0.31352 0.80769 0.84430 0.92268 -0.12962 0.13268 -0.13911 1.17422 0.81435 0.72588 0.67749 0.91491 0.91705 0.88894 0.21133 0.21565 0.16524 1.17445 0.81414 0.78921 0.18786 0.90734 0.83842 0.77364 0.02058 0.10850 0.13953 1.17436 0.81404 0.75589 0.52719 0.92113 0.81247 0.89521 0.06443 0.19919 0.17707 1.17433 0.81406 0.75198 0.52223 0.91930 0.82008 0.89965 0.10711 0.21986 0.17494 1.17425 0.81405 0.71904 0.85229 0.91248 0.81410 0.94787 0.17508 0.09451 0.23762 1.17439 0.81411 0.75632 0.51833 0.91548 0.79534 0.91080 0.03280 0.18690 0.12206 1.17438 0.81412 0.75566 0.51003 0.91173 0.80180 0.90916 0.01641 0.22277 0.10074 1.17438 0.81415 0.75515 0.52147 0.93266 0.79951 0.89152 0.15697 0.18889 0.01625 0.50987 0.26178 0.51458 0.27410 0.51074 0.26807 0.51659 0.29625 0.51430 0.29047 0.51364 0.28576 0.51408 0.26629 0.51462 0.26163 0.51445 0.26950 0.51246 0.21434 0.51952 0.24105 0.50521 0.22485 0.50380 0.21922 0.51830 0.24942 0.51907 0.25115 0.51926 0.24692 1.1161 -5.1946 -1.5558 5.5362 -89.2393 -111.5392 -92.1254 -2.2137 -3.1192 -0.2996 8.3953 -13.9046 5.5092 -2.2137 -3.1192 -0.2996 -111.6007 -77.8844 -22.6446 -32.0827 -33.3312 -6.2326 -32.8925 -11.7578 -18.7030 -11.9868 -3300.9967 -2414.0931 -462.7140 -84.1151 -171.5273 -158.7354 -60.7584 -146.5263 -30.5700 -1006.4140 -626.4807 -458.1965 5.8446 -46.6356 -20.6798 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 0 209.58749999999992 AuxInfo=1/0/N:8,6,5,15,13,14,10,11,4,12,7,9,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31ClO1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s2s3;s7;s7;s1s9;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992125 0.000000 4.109408 2.343528 0.000000 4.695329 3.707367 1.490591 0.000000 5.209981 4.502096 2.533570 1.546596 0.000000 6.288103 5.957165 3.902200 2.568210 1.546120 0.000000 5.282604 2.819799 1.452523 2.510433 3.295503 4.641386 0.000000 7.161981 6.974426 5.101619 3.947071 2.568841 1.543801 5.717876 0.000000 2.821558 1.259436 1.404822 2.544852 3.414687 4.794844 2.470607 5.898757 0.000000 5.617385 2.934271 2.492690 3.637906 4.000494 5.443399 1.416626 6.245602 3.046302 0.000000 6.422241 3.985174 2.480628 3.064528 4.008009 5.057425 1.416646 6.230685 3.620269 2.449952 0.000000 1.860334 2.461865 2.482754 2.864697 3.583548 4.668246 3.842761 5.749474 1.545874 4.512777 4.870547 0.000000 6.961465 4.145031 3.780656 4.810570 5.120789 6.448066 2.447136 7.159401 4.404710 1.411099 2.821040 5.900949 0.000000 7.628578 4.949361 3.776124 4.394698 5.124272 6.122823 2.451787 7.141156 4.823219 2.827931 1.412296 6.181893 2.442864 0.000000 7.867837 5.020795 4.287821 5.123537 5.603428 6.749463 2.835561 7.568296 5.145710 2.453872 2.450078 6.622042 1.414462 1.413530 0.000000 5.681032 4.422338 2.113046 1.104340 2.172864 2.778602 2.616693 4.218581 3.368716 3.894723 2.618017 3.831941 4.835457 3.884505 4.838111 0.000000 4.286933 3.952859 2.136710 1.104545 2.191761 2.817242 3.396511 4.256091 2.709601 4.553066 3.898556 2.455669 5.783601 5.286526 6.094925 1.765021 0.000000 5.853200 4.663975 2.745994 2.172544 1.107397 2.184490 3.008354 2.806565 3.771743 3.452295 3.695214 4.301163 4.391571 4.580848 4.883421 2.522675 3.094668 0.000000 4.535988 4.264604 2.801057 2.188009 1.109067 2.183841 3.744434 2.798202 3.236309 4.217576 4.725182 3.163666 5.452905 5.851572 6.165509 3.092872 2.552149 1.775783 0.000000 6.001611 6.129307 4.203280 2.799329 2.184261 1.109548 5.186922 2.180876 4.898255 6.106355 5.613261 4.440019 7.216334 6.802563 7.525795 3.102707 2.593643 3.099959 2.544183 0.000000 7.050818 6.413972 4.169093 2.792433 2.180107 1.109132 4.684356 2.180870 5.268810 5.602426 4.782961 5.313273 6.448816 5.748855 6.516340 2.544327 3.137060 2.533893 3.097043 1.776182 0.000000 7.679328 7.125116 5.253798 4.269441 2.833253 2.197486 5.602040 1.105949 6.155672 5.954654 6.075812 6.259926 6.700514 6.801860 7.092826 4.443849 4.817246 2.618829 3.156764 3.107103 2.545299 0.000000 8.017434 7.976995 6.035809 4.763885 3.532660 2.201734 6.666303 1.105048 6.855990 7.273234 7.049180 6.600245 8.147787 7.943254 8.456475 4.901565 4.943961 3.821493 3.815448 2.525438 2.526945 1.786879 0.000000 6.722405 6.867234 5.280384 4.274004 2.835790 2.198710 6.029787 1.106156 5.838925 6.431759 6.751874 5.533315 7.444115 7.716971 8.033598 4.787758 4.481097 3.171054 2.611763 2.547925 3.107920 1.785515 1.786550 0.000000 5.044460 2.583560 2.714813 3.896716 4.048822 5.566012 2.175780 6.230075 2.847200 1.092829 3.438729 4.206171 2.179162 3.920638 3.445332 4.416498 4.713841 3.575736 3.971838 6.179125 5.927698 5.978429 7.309150 6.226938 0.000000 6.530980 4.423075 2.703158 2.906953 4.076866 4.894172 2.182275 6.219633 3.862180 3.443889 1.095877 4.867096 3.916450 2.175622 3.440627 2.200001 3.534381 3.998109 4.893729 5.300416 4.494821 6.206998 6.925341 6.816314 4.345011 0.000000 2.407389 3.247855 2.743295 2.666173 2.946492 3.888655 4.142156 4.829606 2.212615 4.780288 5.195502 1.099976 6.185347 6.512643 6.937976 3.729628 2.245205 3.782397 2.340155 3.619216 4.683601 5.414373 5.662984 4.519405 4.421914 5.193820 0.000000 2.409202 3.100330 2.871556 3.018570 4.023328 4.887740 4.233306 6.130490 2.194861 5.140165 5.001454 1.102304 6.473140 6.368269 7.006393 3.792553 2.300805 4.844503 3.816813 4.490466 5.397028 6.734135 6.866930 6.028093 5.016362 4.764969 1.802319 0.000000 7.446620 4.680491 4.660007 5.723510 5.870329 7.218160 3.436642 7.772604 5.106879 2.170141 3.916512 6.584257 1.095506 3.437379 2.179879 5.838807 6.693375 5.077350 6.073685 8.022459 7.292356 7.234468 8.786890 7.971471 2.503035 5.011822 6.845954 7.257843 0.000000 8.527296 5.906124 4.651844 5.093452 5.877052 6.697357 3.441450 7.745710 5.737650 3.923483 2.173218 7.025293 3.438568 1.095611 2.180684 4.397530 5.915745 5.369064 6.702190 7.352288 6.165969 7.404725 8.450372 8.423040 5.016127 2.497769 7.364601 7.087597 4.347122 0.000000 8.906893 6.014415 5.383183 6.186022 6.606213 7.690622 3.930941 8.431499 6.216994 3.445917 3.443296 7.706453 2.182251 2.181172 1.095382 5.841052 7.166083 5.820075 7.182516 8.511083 7.396401 7.869714 9.289088 8.929481 4.350406 4.345563 8.025340 8.089195 2.514773 2.515941 0.000000 0.4948943 0.3555414 0.2307777 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= 185 185 185 185 185 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 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= 8001 NPrTT= 39702 LenC2= 7244 LenP2D= 23652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.08D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1055.69167493304 -1055.63940446003 0.052270473007 -1055.87131390033 -0.231909440300 -1055.92709554570 -0.055781645368 -1056.01504647223 -0.087950926530 -1056.01634398797 -0.001297515736 -1056.01676884502 -0.000424857052 -1056.01682811468 -0.000059269664 -1056.01683112476 -0.000003010080 -1056.01699253638 -0.000161411618 -1056.01699261689 -0.000000080510 -1056.01699259519 0.000000021698 -1056.01699279562 -0.000000200429 -1056.01699282072 -0.000000025096 -1056.01699282134 -0.000000000621 -1056.01699282143 -0.000000000091 -1056.01699282143 0.000000000005 -1056.01699282 17 1.052296108466e+03 -4.622034475238e+03 1.442693397735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.39087971e-01 -2.04370055e+00 -6.12101860e-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 7 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 1 0.015871851 0.033668348 0.012350887 -0.039649874 0.052854678 0.025880974 0.002349492 -0.005565253 -0.003003483 -0.001136759 0.004570948 -0.004174421 -0.001408576 -0.002351180 -0.000135088 0.000427808 -0.001206919 -0.001508968 0.014122555 0.006398720 -0.001878416 0.003984503 -0.005363101 0.001155145 0.017569380 -0.055174103 -0.025562915 0.004670455 0.004641223 0.006402063 0.003268031 -0.000244418 -0.000846008 0.007701285 -0.028689937 -0.012940931 -0.005027028 0.002272480 0.008316039 -0.005229367 -0.006289358 -0.008008383 -0.010344744 -0.002285228 0.001135206 0.002922324 0.005644847 0.005166086 0.000120730 -0.001765891 0.002820690 -0.000797707 -0.000416163 -0.002412554 0.000442830 -0.003212067 -0.001013000 0.000515364 0.001269120 -0.000484081 -0.001071507 0.000364229 0.000098457 -0.004746963 -0.001798461 0.003367269 0.003831835 -0.004605958 -0.001275694 0.003335711 0.005057454 0.002493593 0.000488597 -0.001007944 -0.000137535 0.002669220 -0.000267100 -0.004492345 -0.004077476 0.006392836 -0.005065678 -0.001798365 -0.000526341 0.003501250 -0.001799089 0.000808461 0.003253193 -0.002055449 -0.001978950 -0.003303601 -0.005149066 -0.001194972 0.000302248 0.055174103 0.011760443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1056.02910507736 -1056.02913341976 -0.000028342404 -1056.02913217450 0.000001245264 -1056.02913365105 -0.000001476549 -1056.02913366118 -0.000000010128 -1056.02913366779 -0.000000006609 -1056.02913366813 -0.000000000341 -1056.02913366816 -0.000000000035 -1056.02913366817 -0.000000000007 -1056.02913367 9 1.051644044570e+03 -4.590732686704e+03 1.427437382088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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-0.25663 -0.74614 0.42386 -0.06620 0.55987 -0.12197 0.32585 1.98990 1.04394 0.57447 1.23272 0.42496 -0.36248 0.20819 0.64810 -0.13197 -0.53720 -0.11373 0.12351 -0.16665 -0.19329 0.00334 -0.13671 -0.07010 -0.20695 -0.41797 0.01834 -1.81916 -2.55765 1.53947 0.95399 1.48613 0.00305 0.50649 -0.27519 0.16898 0.49818 0.32475 0.21586 -0.20308 -0.33545 0.25807 0.35308 -0.26113 0.15904 -0.58898 0.37782 0.22995 0.49616 0.03549 -0.50290 0.83471 -0.38953 -0.19414 -0.14395 -0.66253 -0.08676 -0.74840 0.73567 0.26815 2.26807 0.86787 0.93521 -0.18893 0.39563 0.08116 3.07484 0.43726 0.25576 -0.66201 -2.07122 -0.96333 -0.19913 -0.00063 -0.00921 0.00542 -0.00534 -0.08797 0.01174 0.02857 0.13231 -0.00599 -0.03737 0.02916 -0.00291 0.01871 0.02245 -0.00031 -0.04463 -0.03892 -0.01575 -0.00090 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22402 0.97431 1.01150 1.08807 0.92246 1.80155 1.78543 1.80020 0.22764 0.22906 0.22791 0.90571 0.69902 0.88692 0.94599 0.62898 0.91342 1.13254 0.85915 0.97652 0.86163 1.19792 1.15249 1.02239 0.33617 0.31842 0.36162 1.15919 0.83103 0.81349 0.75997 0.95075 0.96042 1.16524 0.11571 0.08184 0.42211 1.17433 0.81415 0.73058 0.67627 0.87575 0.84682 0.90760 0.13810 0.10627 0.14990 1.17431 0.81424 0.72656 0.60380 0.90444 0.88114 0.87092 0.14151 0.10369 0.10826 1.17430 0.81431 0.72386 0.60920 0.89348 0.87608 0.88282 0.13777 0.10018 0.12193 1.17439 0.81406 0.76266 0.33021 0.80574 0.83847 0.92139 -0.12330 0.13021 -0.14234 1.17426 0.81437 0.72469 0.68785 0.91502 0.90513 0.88154 0.22105 0.20289 0.16496 1.17453 0.81419 0.78844 0.22456 0.88910 0.83365 0.75920 0.02934 0.08272 0.15674 1.17439 0.81404 0.75702 0.53307 0.90998 0.80588 0.89556 0.07271 0.20167 0.16414 1.17437 0.81407 0.75204 0.53591 0.90573 0.81250 0.90120 0.10639 0.21377 0.17328 1.17436 0.81405 0.72117 0.85611 0.90482 0.77917 0.93656 0.17569 0.13394 0.22429 1.17442 0.81414 0.75621 0.52867 0.90043 0.79179 0.91181 0.03817 0.18293 0.12075 1.17441 0.81415 0.75550 0.52341 0.89789 0.79937 0.90737 0.03113 0.22291 0.08947 1.17442 0.81418 0.75546 0.53572 0.92074 0.79445 0.88785 0.15561 0.19336 0.01264 0.51472 0.25716 0.51774 0.25874 0.51141 0.27118 0.51311 0.29457 0.51373 0.29269 0.51339 0.28938 0.51041 0.27342 0.51091 0.26860 0.51048 0.27576 0.51267 0.22198 0.51565 0.25039 0.50979 0.21356 0.50575 0.21124 0.51537 0.25489 0.51581 0.25657 0.51552 0.25323 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 N 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 H -0.016040 -0.218847 -0.259742 -0.419779 -0.328864 -0.333928 0.488493 -0.691747 0.247519 -0.328477 -0.389261 -0.720160 -0.219313 -0.215621 -0.244429 0.228115 0.223524 0.217411 0.192318 0.193584 0.197225 0.216176 0.220492 0.213760 0.265348 0.233969 0.276644 0.283015 0.229741 0.227623 0.231250 0.00000 4.03122857e-01 -2.27730032e+00 -5.80200680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0246 -5.7883 -1.4747 6.0605 -88.8857 -114.9018 -91.3013 -1.4598 -3.5577 -0.1246 9.4772 -16.5388 7.0616 -1.4598 -3.5577 -0.1246 -115.4961 -104.5329 -16.2061 -35.7017 -42.9170 -3.1541 -34.6896 -13.8355 -15.2583 -11.3502 -3155.8059 -2784.0197 -462.1350 -138.4947 -130.3258 -234.4447 0.4755 -104.9264 25.1245 -1034.1936 -597.5409 -509.2758 18.6716 -30.4133 -38.0644 0 -1056.0291337 4.138E-9 1.95E-5 7.0460638,-12.2962017,5.2501379,-1.0853593,-2.6450787,-0.0926522 C01 [X(C12H16Cl1N1O1)] 0.4031229 -2.2773003 -0.5802007 @ -0.000010917 -0.000027134 0.000002108 0.000051641 -0.000050802 -0.000009234 -0.000086420 0.000059351 0.000011439 0.000007584 0.000021634 -0.000000950 0.000001182 -0.000028005 0.000034384 0.000003427 -0.000002035 0.000004067 -0.000006972 -0.000000402 0.000022505 -0.000003525 0.000000239 0.000007128 0.000047049 -0.000012225 -0.000020733 -0.000021936 -0.000023631 -0.000015381 -0.000006923 -0.000006679 -0.000003171 -0.000045677 -0.000006055 0.000003615 0.000001603 -0.000019197 -0.000037133 0.000005899 0.000020743 0.000016199 0.000032526 0.000011552 0.000005040 -0.000012717 -0.000002528 -0.000008349 0.000015894 0.000021495 -0.000011491 0.000008510 0.000000998 0.000000604 -0.000003500 0.000008071 -0.000006779 -0.000002669 0.000001849 0.000000912 0.000002674 0.000003751 0.000003200 0.000018767 0.000006603 -0.000015244 -0.000013777 0.000016276 0.000000343 -0.000013402 -0.000018666 -0.000015813 -0.000007557 -0.000004341 0.000000588 -0.000000788 0.000002921 0.000016011 0.000012616 0.000000368 0.000015424 -0.000006036 0.000014606 0.000007760 0.000007192 -0.000002478 -0.000008933 0.000010525 0.000007460 0.000006711 0.000015727 0.000006260 -0.000004826 209.58749999999992 AuxInfo=1/0/N:8,6,5,15,13,14,10,11,4,12,7,9,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31ClO1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s2s3;s7;s7;s1s9;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000222383 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.58749999999992 0 1 AuxInfo=1/0/N:8,6,5,15,13,14,10,11,4,12,7,9,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31ClO1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s2s3;s7;s7;s1s9;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2876.inp" -scrdir="/scratch/" chk=000222383-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 000222383 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 14 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 1 34.9688527 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 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 1.0078250 3 0 2 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 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| 0.000215 0.000051 0.042776 0.013946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.104152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.6221662579 190 436 190 60 60 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 0 209.58749999999992 AuxInfo=1/0/N:8,6,5,15,13,14,10,11,4,12,7,9,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31ClO1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s2s3;s7;s7;s1s9;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992125 0.000000 4.109408 2.343527 0.000000 4.695329 3.707367 1.490592 0.000000 5.209980 4.502095 2.533570 1.546596 0.000000 6.288103 5.957165 3.902200 2.568210 1.546121 0.000000 5.282604 2.819799 1.452523 2.510433 3.295502 4.641386 0.000000 7.161981 6.974426 5.101620 3.947072 2.568841 1.543801 5.717876 0.000000 2.821558 1.259435 1.404822 2.544852 3.414686 4.794845 2.470607 5.898757 0.000000 5.617384 2.934271 2.492689 3.637906 4.000493 5.443399 1.416625 6.245602 3.046302 0.000000 6.422241 3.985173 2.480628 3.064528 4.008009 5.057426 1.416645 6.230685 3.620269 2.449951 0.000000 1.860333 2.461864 2.482754 2.864697 3.583547 4.668247 3.842761 5.749475 1.545874 4.512776 4.870546 0.000000 6.961464 4.145030 3.780656 4.810570 5.120789 6.448066 2.447136 7.159401 4.404710 1.411099 2.821040 5.900949 0.000000 7.628578 4.949361 3.776124 4.394698 5.124272 6.122824 2.451787 7.141157 4.823219 2.827930 1.412296 6.181893 2.442864 0.000000 7.867836 5.020794 4.287821 5.123537 5.603428 6.749463 2.835560 7.568296 5.145710 2.453871 2.450078 6.622042 1.414462 1.413529 0.000000 5.681032 4.422338 2.113047 1.104340 2.172864 2.778601 2.616693 4.218581 3.368716 3.894722 2.618017 3.831941 4.835457 3.884506 4.838111 0.000000 4.286933 3.952859 2.136711 1.104545 2.191761 2.817242 3.396512 4.256091 2.709602 4.553066 3.898557 2.455669 5.783602 5.286527 6.094926 1.765021 0.000000 5.853200 4.663974 2.745993 2.172544 1.107397 2.184490 3.008354 2.806565 3.771743 3.452295 3.695214 4.301163 4.391571 4.580848 4.883421 2.522674 3.094668 0.000000 4.535988 4.264604 2.801057 2.188010 1.109067 2.183840 3.744435 2.798203 3.236309 4.217575 4.725182 3.163666 5.452906 5.851572 6.165509 3.092871 2.552149 1.775783 0.000000 6.001611 6.129307 4.203281 2.799330 2.184262 1.109548 5.186922 2.180876 4.898255 6.106355 5.613262 4.440019 7.216335 6.802564 7.525795 3.102707 2.593644 3.099959 2.544183 0.000000 7.050817 6.413971 4.169093 2.792433 2.180107 1.109132 4.684356 2.180871 5.268810 5.602425 4.782961 5.313273 6.448816 5.748855 6.516339 2.544326 3.137060 2.533893 3.097042 1.776182 0.000000 7.679328 7.125116 5.253799 4.269441 2.833254 2.197486 5.602040 1.105948 6.155672 5.954654 6.075812 6.259926 6.700514 6.801860 7.092827 4.443849 4.817246 2.618830 3.156764 3.107103 2.545299 0.000000 8.017434 7.976994 6.035809 4.763885 3.532660 2.201734 6.666303 1.105047 6.855990 7.273234 7.049180 6.600245 8.147787 7.943254 8.456476 4.901565 4.943961 3.821493 3.815447 2.525437 2.526945 1.786879 0.000000 6.722405 6.867234 5.280384 4.274004 2.835790 2.198710 6.029787 1.106156 5.838925 6.431758 6.751874 5.533315 7.444115 7.716971 8.033598 4.787757 4.481097 3.171054 2.611762 2.547925 3.107920 1.785514 1.786550 0.000000 5.044459 2.583560 2.714812 3.896716 4.048822 5.566012 2.175781 6.230075 2.847200 1.092830 3.438729 4.206170 2.179163 3.920639 3.445332 4.416498 4.713842 3.575736 3.971838 6.179125 5.927697 5.978430 7.309150 6.226938 0.000000 6.530979 4.423074 2.703158 2.906952 4.076866 4.894172 2.182275 6.219633 3.862180 3.443888 1.095878 4.867096 3.916450 2.175623 3.440627 2.200002 3.534381 3.998108 4.893728 5.300416 4.494821 6.206998 6.925341 6.816314 4.345012 0.000000 2.407388 3.247855 2.743295 2.666173 2.946492 3.888656 4.142156 4.829607 2.212615 4.780288 5.195502 1.099976 6.185347 6.512643 6.937976 3.729627 2.245205 3.782397 2.340155 3.619217 4.683601 5.414374 5.662984 4.519406 4.421914 5.193820 0.000000 2.409201 3.100329 2.871556 3.018571 4.023328 4.887740 4.233306 6.130491 2.194861 5.140164 5.001454 1.102303 6.473140 6.368269 7.006393 3.792553 2.300805 4.844503 3.816813 4.490467 5.397028 6.734135 6.866930 6.028093 5.016362 4.764969 1.802319 0.000000 7.446620 4.680491 4.660007 5.723511 5.870329 7.218161 3.436642 7.772604 5.106879 2.170141 3.916512 6.584257 1.095506 3.437379 2.179879 5.838808 6.693375 5.077350 6.073685 8.022459 7.292356 7.234468 8.786890 7.971471 2.503035 5.011823 6.845954 7.257842 0.000000 8.527296 5.906123 4.651844 5.093452 5.877051 6.697357 3.441449 7.745710 5.737650 3.923483 2.173218 7.025293 3.438568 1.095611 2.180685 4.397531 5.915745 5.369064 6.702190 7.352288 6.165969 7.404725 8.450372 8.423040 5.016128 2.497769 7.364601 7.087597 4.347123 0.000000 8.906894 6.014415 5.383183 6.186023 6.606213 7.690622 3.930941 8.431499 6.216994 3.445917 3.443296 7.706454 2.182252 2.181172 1.095382 5.841053 7.166084 5.820075 7.182516 8.511084 7.396401 7.869715 9.289089 8.929481 4.350407 4.345564 8.025340 8.089196 2.514774 2.515941 0.000000 C12H16ClNO 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 0 209.58749999999992 AuxInfo=1/0/N:8,6,5,15,13,14,10,11,4,12,7,9,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:31ClO1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s2s3;s7;s7;s1s9;s10;s11;s13s14;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s11;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4948943 0.3555414 0.2307777 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= 8001 NPrTT= 39702 LenC2= 7244 LenP2D= 23652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.08D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1055.70851460486 -1055.55720567036 0.151308934495 -1055.86362461312 -0.306418942757 -1055.91596975513 -0.052345142007 -1056.02267678694 -0.106707031819 -1056.02813600411 -0.005459217165 -1056.02870795913 -0.000571955019 -1056.02881161473 -0.000103655606 -1056.02882409553 -0.000012480798 -1056.02914587964 -0.000321784112 -1056.02914541222 0.000000467425 -1056.02914615448 -0.000000742259 -1056.02914620908 -0.000000054602 -1056.02914628020 -0.000000071117 -1056.02914628425 -0.000000004056 -1056.02914628448 -0.000000000230 -1056.02914628448 0.000000000000 -1056.02914628 17 1.051644165356e+03 -4.590733206139e+03 1.427437728241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122583. 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= 18145 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= 8.13D-15 1.04D-09 XBig12= 2.85D+02 8.46D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 1.04D+02 2.19D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 2.98D-01 6.77D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 1.86D-04 1.20D-03. 54 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 2.24D-08 1.95D-05. 4 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 2.14D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 8.09D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.574 4.092 133.009 -0.466 -17.905 120.329 306.922 17.198 217.798 -5.565 -60.575 235.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.100S 2017-11-30T20:11:00.000+01:00 -100.68884 -18.73970 -14.04838 -10.01206 -9.96793 -9.95492 -9.95395 -9.91653 -9.91504 -9.91232 -9.91196 -9.91098 -9.91066 -9.90925 -9.89360 -9.16744 -6.99397 -6.97908 -6.97896 -0.95766 -0.87205 -0.78173 -0.77197 -0.73469 -0.69148 -0.68446 -0.67044 -0.64076 -0.59633 -0.56576 -0.55335 -0.53710 -0.50766 -0.47066 -0.46131 -0.44584 -0.43501 -0.42741 -0.41456 -0.40150 -0.39638 -0.38184 -0.37772 -0.36841 -0.36106 -0.35478 -0.33997 -0.33062 -0.32638 -0.32134 -0.31588 -0.31142 -0.30588 -0.29748 -0.25372 -0.25090 -0.24844 -0.23416 -0.21028 -0.20187 -0.05661 -0.04431 -0.02860 -0.01925 0.05888 0.06614 0.07410 0.07940 0.09281 0.10137 0.10742 0.12411 0.12521 0.13032 0.13534 0.13800 0.14038 0.14858 0.15396 0.16196 0.16246 0.17316 0.18002 0.18639 0.19529 0.20000 0.21226 0.22428 0.22843 0.23984 0.24679 0.25302 0.26223 0.27079 0.27538 0.28048 0.29225 0.29818 0.31231 0.31737 0.32033 0.32975 0.33815 0.34348 0.34595 0.35901 0.36899 0.37909 0.38241 0.39057 0.39522 0.41236 0.41808 0.42351 0.42834 0.44041 0.44178 0.44431 0.47007 0.47228 0.48319 0.50450 0.51241 0.51762 0.55394 0.59520 0.60619 0.61816 0.62593 0.64576 0.65009 0.66827 0.68794 0.69809 0.71183 0.72489 0.74310 0.81234 0.82828 0.84824 0.86127 0.88373 0.88771 0.90365 0.92345 0.93385 0.94526 0.95867 0.98093 0.98945 1.01615 1.01889 1.03869 1.05911 1.06841 1.08593 1.10265 1.10756 1.12821 1.14759 1.16273 1.18283 1.19932 1.22667 1.24844 1.32040 1.33283 1.43804 1.47252 1.54249 1.67788 5.90198 5.91610 5.92465 8.71814 22.29691 22.42107 22.48392 22.52956 22.55278 22.56884 22.58903 22.62564 22.63713 22.65378 22.66995 22.76499 31.53223 41.55481 217.59981 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 N 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 H -0.016112 -0.218912 -0.259884 -0.419869 -0.328849 -0.333955 0.488791 -0.691792 0.247687 -0.328475 -0.389457 -0.720052 -0.219353 -0.215575 -0.244454 0.228113 0.223555 0.217380 0.192325 0.193595 0.197248 0.216195 0.220511 0.213774 0.265315 0.234008 0.276635 0.282994 0.229742 0.227608 0.231262 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 Cl O N C C C C C C C C C C C C -0.016112 -0.218912 -0.259884 0.031799 0.080855 0.056889 0.488791 -0.041311 0.247687 -0.063160 -0.155449 -0.160424 0.010389 0.012033 -0.013192 0.00000 5.99023623e-01 2.21855619e+00 -6.36416545e-01 1.85574226e+02 4.09162081e+00 1.33008786e+02 -4.65952415e-01 -1.79045047e+01 1.20329049e+02 -6.1857 -0.0010 0.0008 0.0013 4.3823 15.5230 31.0755 35.4942 49.2249 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 30.9814 35.3289 49.1886 63.5325 72.8731 97.2273 105.0513 139.7381 185.5818 214.5271 234.1085 240.8566 269.2137 319.3312 364.9092 376.6432 406.8501 442.4460 502.1197 557.9763 563.0439 614.3737 633.3990 696.8964 726.4127 732.9780 754.0134 771.7257 786.8181 838.4069 867.2897 901.7593 913.8735 923.0101 940.0368 968.3615 988.2883 992.4447 1010.4207 1025.8138 1071.0304 1078.0045 1098.9889 1112.0371 1124.4339 1159.8031 1173.1158 1186.9025 1203.1235 1217.2291 1262.5417 1265.1655 1280.2154 1286.3192 1317.1509 1342.2125 1357.9186 1364.2558 1382.0342 1397.1023 1423.9710 1439.9550 1469.4907 1473.6481 1478.8686 1482.1548 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