Gaussian 09 GINC-KIMIK2030 CBGUSER 000226140 EM64L-G09RevD.01 9-Dec-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 248.21299999999985 0 1 AuxInfo=1/0/N:9,18,16,17,14,12,13,11,15,8,7,6,10,5,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1/rA:32SOOO1CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s5;s3s4s6;s7;s8;s8;s11;s1s14;s12;s13;s16s17;s6;s9;s9;s9;s2;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11227.inp" -scrdir="/scratch/" chk=000226140.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 000226140 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 15 5 23 10 32 10 6 7 9 8 10 19 11 12 13 20 21 22 14 24 16 25 17 26 15 27 28 18 29 18 30 31 1.7435 1.7424 1.4327 0.9975 1.3688 0.9976 1.2126 1.572 1.5035 1.5252 1.5131 1.5119 1.1276 1.3618 1.4039 1.402 1.1006 1.0996 1.0941 1.4473 1.084 1.3973 1.089 1.397 1.0951 1.3594 1.0824 1.0761 1.3986 1.0889 1.3984 1.0893 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 10 2 2 2 6 6 7 5 5 5 8 8 10 1 1 5 6 6 12 5 5 5 20 20 21 3 3 4 7 7 14 8 8 16 8 8 17 11 11 15 1 1 14 12 12 18 13 13 18 16 16 17 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 23 32 6 7 9 7 9 9 8 10 19 10 19 19 5 11 11 12 13 13 20 21 22 21 22 22 4 6 6 14 24 24 16 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 93.1413 111.5088 112.7602 110.3307 109.1104 104.1314 109.61 111.7528 111.7677 113.9404 110.2544 107.565 108.4972 108.2712 108.1474 121.2537 109.8985 128.8168 118.9052 121.3513 119.739 110.6841 110.5492 112.668 106.4156 108.0963 108.1847 120.1545 110.5526 129.2916 113.4449 124.7492 121.805 119.9752 120.3586 119.665 120.0121 119.8244 120.1567 113.516 121.3605 125.1236 109.9932 121.1305 128.8762 120.2121 119.7916 119.9962 120.2375 119.7119 120.0506 119.8238 120.0812 120.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 15 15 7 7 23 23 23 32 32 2 2 2 7 7 7 9 9 9 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 5 5 10 10 19 19 5 5 8 8 19 19 1 1 5 5 6 6 13 13 6 6 12 12 7 7 24 24 8 8 25 25 8 8 26 26 11 11 27 27 12 12 29 29 13 13 30 30 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 15 15 5 5 5 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 5 11 14 28 6 7 9 4 6 8 10 19 8 10 19 8 10 19 1 11 1 11 1 11 20 21 22 20 21 22 20 21 22 12 13 12 13 12 13 3 4 3 4 3 4 14 24 14 24 16 25 16 25 17 26 17 26 15 27 15 27 18 29 18 29 18 30 18 30 1 28 1 28 17 31 17 31 16 31 16 31 -178.8905 -0.7455 0.5569 -179.5855 -55.9455 64.5298 -176.0011 -1.3233 179.0463 -65.228 57.0367 174.7492 174.5968 -63.1385 54.574 50.1235 172.3882 -69.8993 179.4219 1.6608 -59.6616 122.5772 64.803 -112.9582 52.768 -64.886 173.9325 -66.3235 176.0225 54.8409 170.4175 52.7635 -68.4181 -132.3215 48.4538 104.4528 -74.7719 -12.6971 168.0783 144.4309 -35.1561 -90.1508 90.2621 27.0783 -152.5087 0.7409 -178.9262 178.7055 -0.9616 -179.3985 0.2079 -0.1611 179.4453 179.3828 -1.5669 0.1645 179.2149 -0.3393 179.6768 179.3389 -0.6451 0.0973 179.9883 -179.5118 0.3792 -0.1043 179.9264 -179.1514 0.8793 -0.235 179.9216 179.7483 -0.0951 -0.0364 179.9208 -179.9272 0.03 0.0398 -179.9173 -179.991 0.0518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 178 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8985 LenP2D= 29332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.27D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00213 0.00312 0.00589 0.00892 0.01389 0.01514 0.01848 0.02005 0.02030 0.02072 0.02083 0.02086 0.02108 0.02110 0.02116 0.02117 0.02120 0.02147 0.02180 0.02294 0.04213 0.04382 0.04690 0.05297 0.05557 0.05825 0.05887 0.06719 0.07232 0.08855 0.14210 0.15243 0.15792 0.15976 0.16000 0.16000 0.16001 0.16003 0.16007 0.16025 0.16053 0.16167 0.16714 0.17467 0.18564 0.19903 0.21245 0.22000 0.22027 0.22203 0.22967 0.23620 0.24194 0.24399 0.25507 0.26948 0.28621 0.30000 0.30306 0.30510 0.31064 0.32621 0.33290 0.33751 0.33904 0.34364 0.34901 0.34938 0.34966 0.35057 0.35136 0.35594 0.35731 0.36533 0.38397 0.40525 0.41624 0.41989 0.42660 0.45492 0.45846 0.45920 0.47043 0.47869 0.48419 0.49241 0.49679 0.55091 0.93732 RFO step: Lambda=-2.43485353D-08. 1 2 0.00069840 0.00000024 0.00000017 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.43712 3.39542 2.77740 1.89447 2.62144 1.88330 2.38047 2.99977 2.88995 2.91219 2.90102 2.88146 2.08637 2.61857 2.67897 2.68209 2.08247 2.08258 2.08667 2.72992 2.06287 2.66940 2.07277 2.66896 2.06659 2.61495 2.06515 2.05716 2.67133 2.07049 2.67231 2.07065 2.07060 1.57823 1.86484 1.91521 1.93536 1.89150 1.84270 1.92480 1.93371 1.93392 2.00316 1.92149 1.88165 1.91064 1.87699 1.86416 2.12738 1.92632 2.22746 2.07958 2.12655 2.07704 1.92118 1.89891 1.93906 1.90119 1.90730 1.89563 2.12231 1.95937 2.20130 1.99211 2.12237 2.16866 2.10702 2.08666 2.08950 2.09832 2.09157 2.09310 1.98337 2.15526 2.14455 1.94473 2.07621 2.26222 2.09465 2.09165 2.09688 2.10265 2.08721 2.09333 2.08665 2.09784 2.09869 -3.08344 -0.00533 0.00223 -3.13220 -0.89231 1.22270 -2.98771 -0.01874 3.10238 -1.16296 1.00191 3.02935 3.02496 -1.09336 0.93409 0.87730 3.04216 -1.21358 -2.95089 0.26587 -0.82938 2.38738 1.31817 -1.74826 1.02821 -1.05385 -3.13986 -1.06827 3.13286 1.04684 3.07253 0.99047 -1.09554 -2.04807 1.09965 2.06451 -1.07095 0.04540 -3.09007 2.50292 -0.66026 -1.56274 1.55726 0.46453 -2.69865 0.00717 -3.12387 3.08069 -0.05034 3.13801 -0.00526 -0.00953 3.13038 -3.13743 -0.01664 0.01028 3.13107 -0.00569 3.13489 3.12503 -0.01758 0.00395 -3.13958 -3.13596 0.00369 -0.00553 3.13588 -3.12630 0.01511 0.00133 3.13480 -3.13925 -0.00579 0.00097 3.13998 -3.13867 0.00034 -0.00017 -3.13918 -3.14158 0.00259 0.00001 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00006 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00007 -0.00003 -0.00014 -0.00003 0.00003 0.00003 0.00000 -0.00004 0.00008 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00013 0.00000 0.00007 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00007 0.00003 -0.00007 0.00018 -0.00008 -0.00001 0.00009 -0.00004 0.00005 -0.00002 0.00009 -0.00009 0.00006 -0.00011 0.00004 0.00000 0.00010 0.00010 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0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00005 0.00001 -0.00004 -0.00004 0.00008 0.00001 0.00004 -0.00003 0.00004 0.00001 -0.00005 -0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00008 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00006 -0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00011 -0.00014 -0.00002 0.00008 0.00017 0.00012 0.00011 0.00004 0.00000 0.00004 -0.00001 -0.00004 0.00011 0.00006 0.00003 0.00007 0.00002 0.00000 -0.00022 -0.00019 -0.00027 -0.00024 -0.00021 -0.00018 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00004 0.00005 0.00004 0.00007 -0.00001 0.00015 0.00007 0.00016 0.00009 -0.00026 -0.00030 -0.00034 -0.00038 -0.00031 -0.00035 0.00027 0.00006 0.00025 0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00005 0.00009 -0.00003 0.00001 -0.00030 -0.00017 -0.00008 0.00005 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00006 0.00018 0.00007 0.00005 -0.00006 -0.00001 0.00003 0.00000 0.00004 0.00003 -0.00001 0.00004 0.00000 0.00009 -0.00005 0.00007 -0.00003 -0.00016 -0.00003 0.00008 0.00009 0.00002 -0.00003 0.00005 0.00002 -0.00006 0.00004 0.00004 0.00001 0.00002 0.00003 0.00000 0.00004 0.00002 0.00003 0.00002 0.00002 0.00000 0.00005 0.00001 0.00003 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00012 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00008 -0.00006 0.00001 0.00004 -0.00003 0.00015 -0.00004 -0.00001 0.00004 -0.00007 0.00009 -0.00001 0.00007 -0.00011 0.00007 -0.00009 0.00005 0.00002 0.00012 0.00013 -0.00024 0.00000 0.00007 -0.00007 0.00002 0.00001 -0.00003 0.00000 0.00005 -0.00005 -0.00003 -0.00010 0.00013 0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00006 -0.00011 0.00001 0.00032 0.00029 0.00031 0.00009 0.00012 0.00040 0.00034 0.00049 0.00040 0.00034 0.00048 0.00039 0.00033 0.00048 -0.00036 -0.00032 -0.00038 -0.00033 -0.00037 -0.00032 0.00076 0.00090 0.00091 0.00077 0.00091 0.00092 0.00079 0.00092 0.00094 0.00066 0.00057 0.00077 0.00068 0.00059 0.00050 -0.00092 -0.00089 -0.00105 -0.00101 -0.00098 -0.00095 0.00022 0.00001 0.00017 -0.00003 -0.00007 -0.00006 0.00002 0.00003 0.00009 0.00026 0.00000 0.00018 -0.00031 -0.00011 -0.00010 0.00010 -0.00002 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 -0.00018 -0.00019 0.00025 0.00011 0.00006 -0.00009 0.00002 0.00004 0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 3.43721 3.39537 2.77746 1.89444 2.62128 1.88327 2.38055 2.99987 2.88997 2.91216 2.90107 2.88147 2.08632 2.61861 2.67901 2.68210 2.08249 2.08262 2.08667 2.72997 2.06288 2.66943 2.07279 2.66898 2.06659 2.61500 2.06516 2.05718 2.67136 2.07050 2.67235 2.07067 2.07062 1.57822 1.86485 1.91533 1.93535 1.89152 1.84269 1.92478 1.93374 1.93393 2.00307 1.92143 1.88166 1.91068 1.87696 1.86431 2.12734 1.92631 2.22750 2.07951 2.12664 2.07702 1.92125 1.89880 1.93912 1.90110 1.90735 1.89565 2.12243 1.95949 2.20106 1.99211 2.12244 2.16859 2.10704 2.08667 2.08947 2.09833 2.09162 2.09306 1.98334 2.15517 2.14468 1.94477 2.07622 2.26216 2.09464 2.09164 2.09691 2.10266 2.08721 2.09332 2.08664 2.09786 2.09869 -3.08346 -0.00539 0.00212 -3.13219 -0.89199 1.22299 -2.98740 -0.01865 3.10249 -1.16255 1.00225 3.02984 3.02536 -1.09302 0.93457 0.87769 3.04249 -1.21310 -2.95125 0.26555 -0.82976 2.38705 1.31780 -1.74858 1.02897 -1.05295 -3.13895 -1.06750 3.13377 1.04777 3.07332 0.99140 -1.09460 -2.04741 1.10022 2.06528 -1.07027 0.04598 -3.08957 2.50200 -0.66115 -1.56379 1.55625 0.46355 -2.69960 0.00738 -3.12386 3.08087 -0.05038 3.13794 -0.00532 -0.00951 3.13041 -3.13734 -0.01637 0.01028 3.13125 -0.00600 3.13477 3.12493 -0.01749 0.00393 -3.13961 -3.13599 0.00365 -0.00553 3.13587 -3.12649 0.01492 0.00159 3.13491 -3.13919 -0.00587 0.00098 3.14002 -3.13865 0.00038 -0.00017 -3.13920 -3.14158 0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.003173 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.104527e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 15 5 23 10 32 10 6 7 9 8 10 19 11 12 13 20 21 22 14 24 16 25 17 26 15 27 28 18 29 18 30 31 1.8188 1.7968 1.4697 1.0025 1.3872 0.9966 1.2597 1.5874 1.5293 1.5411 1.5352 1.5248 1.1041 1.3857 1.4177 1.4193 1.102 1.1021 1.1042 1.4446 1.0916 1.4126 1.0969 1.4124 1.0936 1.3838 1.0928 1.0886 1.4136 1.0957 1.4141 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 10 2 2 2 6 6 7 5 5 5 8 8 10 1 1 5 6 6 12 5 5 5 20 20 21 3 3 4 7 7 14 8 8 16 8 8 17 11 11 15 1 1 14 12 12 18 13 13 18 16 16 17 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 23 32 6 7 9 7 9 9 8 10 19 10 19 19 5 11 11 12 13 13 20 21 22 21 22 22 4 6 6 14 24 24 16 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 90.4259 106.8473 109.7334 110.888 108.3749 105.5791 110.2831 110.7936 110.8055 114.7724 110.0934 107.8107 109.4718 107.5435 106.8085 121.8899 110.3698 127.6241 119.1513 121.8425 119.0053 110.0756 108.7997 111.0997 108.9302 109.2805 108.6117 121.5995 112.2634 126.1254 114.1394 121.6027 124.2549 120.7236 119.5566 119.7197 120.2251 119.8382 119.926 113.6388 123.4875 122.8736 111.4247 118.9583 129.6154 120.0147 119.8427 120.1425 120.4727 119.5886 119.9387 119.5561 120.1975 120.2463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 15 15 7 7 23 23 23 32 32 2 2 2 7 7 7 9 9 9 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 5 5 10 10 19 19 5 5 8 8 19 19 1 1 5 5 6 6 13 13 6 6 12 12 7 7 24 24 8 8 25 25 8 8 26 26 11 11 27 27 12 12 29 29 13 13 30 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 15 15 5 5 5 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 5 11 14 28 6 7 9 4 6 8 10 19 8 10 19 8 10 19 1 11 1 11 1 11 20 21 22 20 21 22 20 21 22 12 13 12 13 12 13 3 4 3 4 3 4 14 24 14 24 16 25 16 25 17 26 17 26 15 27 15 27 18 29 18 29 18 30 18 30 1 28 1 28 17 31 17 31 16 31 16 -176.6679 -0.3055 0.128 -179.4619 -51.1257 70.0553 -171.1831 -1.0736 177.7532 -66.6325 57.4051 173.5691 173.3177 -62.6447 53.5193 50.2656 174.3031 -69.5329 -169.0735 15.2332 -47.5199 136.7868 75.5253 -100.168 58.912 -60.3812 -179.9008 -61.2074 179.4994 59.9798 176.043 56.7498 -62.7698 -117.3457 63.0054 118.2878 -61.3611 2.601 -177.0479 143.4069 -37.8303 -89.5384 89.2245 26.6158 -154.6213 0.4106 -178.9846 176.5107 -2.8845 179.7949 -0.3015 -0.5461 179.3575 -179.7614 -0.9533 0.5892 179.3973 -0.3259 179.6158 179.0509 -1.0074 0.2264 -179.885 -179.677 0.2116 -0.3168 179.6729 -179.1239 0.8658 0.0763 179.6106 -179.8658 -0.3315 0.0555 179.9076 -179.8327 0.0193 -0.0098 -179.8618 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21299999999985 AuxInfo=1/0/N:9,18,16,17,14,12,13,11,15,8,7,6,10,5,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1/rA:32SOOO1CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s5;s3s4s6;s7;s8;s8;s11;s1s14;s12;s13;s16s17;s6;s9;s9;s9;s2;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.045656 0.000000 4.218372 4.252167 0.000000 4.495854 2.778663 2.238651 0.000000 2.832039 1.432685 3.650665 2.961018 0.000000 3.286768 2.467543 2.369073 2.465406 1.572003 0.000000 1.743546 2.392361 3.878535 3.312503 1.503468 2.513570 0.000000 4.663815 3.059898 3.134418 3.250973 2.586711 1.513101 3.880376 0.000000 3.357542 2.333621 4.881765 4.415751 1.525196 2.564086 2.507468 2.996082 0.000000 3.855122 2.909921 1.368797 1.212601 2.530339 1.511900 2.993714 2.454969 3.883408 0.000000 2.551604 2.841457 4.621120 3.617816 2.584893 3.651303 1.361795 5.000303 3.584233 3.713743 0.000000 5.274761 4.422030 3.580366 4.374864 3.736150 2.512728 4.891406 1.403861 3.862401 3.403195 6.122141 0.000000 5.650941 2.908185 4.086323 3.503665 3.084305 2.542151 4.524727 1.402006 3.385934 3.161942 5.439705 2.426750 0.000000 2.550250 4.275710 5.303089 4.677967 3.813196 4.703880 2.348975 6.153150 4.667114 4.689759 1.447347 7.131923 6.758316 0.000000 1.742419 4.855399 5.190537 5.137475 4.001228 4.661294 2.531587 6.130108 4.680205 4.832170 2.347968 6.883148 6.973435 1.359417 0.000000 6.629871 5.361381 4.758096 5.416670 4.894777 3.801842 6.171681 2.425577 4.823290 4.587541 7.375268 1.397302 2.797463 8.456097 8.250115 0.000000 6.931760 4.204175 5.148311 4.742631 4.418366 3.820951 5.885770 2.424152 4.451625 4.411719 6.820653 2.797160 1.396992 8.144003 8.325047 2.420081 0.000000 7.355672 5.276251 5.431985 5.572087 5.174180 4.315302 6.594414 2.802473 5.073740 5.001348 7.678585 2.423865 2.423773 8.904299 8.892465 1.398553 1.398402 0.000000 2.795693 3.412481 2.416168 3.276422 2.193730 1.127563 2.690297 2.151897 2.872939 2.149228 3.951733 2.562685 3.439198 4.722818 4.355365 3.955586 4.570562 4.778249 0.000000 4.403153 2.526628 5.227825 4.677100 2.173340 2.866576 3.457358 2.722304 1.100609 4.190964 4.474460 3.555231 2.765066 5.666756 5.752417 4.247268 3.613382 4.274669 3.355160 0.000000 3.609060 2.624513 5.760135 5.050384 2.170893 3.522826 2.713756 4.043563 1.099622 4.693562 3.473686 4.954044 4.252477 4.487453 4.631744 5.861793 5.283550 6.006792 3.835149 1.761973 0.000000 3.105542 3.318687 4.987358 4.993927 2.193064 2.802047 2.864239 3.233835 1.094112 4.239495 4.088270 3.733381 3.942325 4.928951 4.632013 4.735716 4.901353 5.243696 2.674788 1.776654 1.776847 0.000000 4.314563 0.997465 3.874987 2.021589 2.023717 2.645572 2.644312 3.339924 3.240280 2.522467 2.818667 4.724918 3.174427 4.222799 4.928752 5.684891 4.483384 5.589397 3.644122 3.455214 3.565373 4.140549 0.000000 3.608604 2.628217 5.045082 3.567265 2.935605 4.070041 2.170825 5.260438 3.952699 3.978069 1.084035 6.516235 5.429744 2.218950 3.355331 7.674845 6.779021 7.790889 4.611719 4.668208 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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 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|32 H 1S|2S 0.74101 1.22739 0.97728 1.00721 1.08564 0.83959 1.79329 1.80485 1.79988 0.21071 0.20944 0.20987 0.64593 0.78768 0.72858 0.35013 0.76446 0.53894 1.13227 0.85949 0.93714 0.92121 1.32727 1.06200 1.07881 0.51356 0.26530 0.35269 1.13231 0.85940 0.95227 0.87676 1.25810 1.07475 1.13223 0.50007 0.27686 0.33689 1.13243 0.85924 0.96932 0.84010 1.03958 1.20553 1.17287 0.36260 0.33341 0.31613 1.17444 0.81379 0.73815 0.54924 0.87968 0.88945 0.75528 -0.00178 0.03958 -0.04447 1.17424 0.81386 0.71839 0.70747 0.89032 0.84333 0.92663 0.04311 0.10540 0.17605 1.17434 0.81379 0.74407 0.57492 0.93281 0.84942 0.84091 -0.07324 0.25116 0.01653 1.17435 0.81385 0.75373 0.38767 0.88040 0.79664 0.92905 -0.16891 0.18475 -0.25017 1.17419 0.81420 0.72538 0.71445 0.94289 0.85694 0.93419 0.23295 0.13501 0.22172 1.17460 0.81381 0.80933 0.22804 0.72448 0.93204 0.80172 0.15833 0.11644 0.06051 1.17434 0.81409 0.74856 0.52843 0.88739 0.82825 0.92053 0.05505 0.20269 0.18355 1.17436 0.81400 0.75314 0.54320 0.92744 0.77628 0.92587 0.09877 0.22996 0.19919 1.17435 0.81396 0.75237 0.54609 0.93410 0.76696 0.93243 0.04166 0.23186 0.16296 1.17438 0.81420 0.75827 0.43684 0.92397 0.82129 0.88193 0.12547 0.19648 0.01139 1.17434 0.81418 0.75758 0.61678 0.86102 0.85214 0.93307 0.11558 0.24883 0.16250 1.17438 0.81411 0.75500 0.51530 0.92466 0.77198 0.92679 0.03472 0.23619 0.07697 1.17438 0.81408 0.75463 0.52477 0.92515 0.76714 0.93067 0.01416 0.22448 0.12170 1.17439 0.81413 0.75583 0.52553 0.94082 0.76869 0.91038 0.14638 0.22275 -0.01190 0.50117 0.23746 0.50906 0.22995 0.50925 0.24273 0.51348 0.27430 0.46946 0.16065 0.51417 0.21433 0.51948 0.23979 0.50908 0.20835 0.51621 0.23500 0.51153 0.21574 0.51941 0.25087 0.51906 0.24975 0.51934 0.24793 0.46961 0.15053 -0.0259 0.6509 1.6773 1.7993 -98.9384 -111.0970 -110.0301 -3.1929 -1.2127 0.3133 7.7501 -4.4085 -3.3416 -3.1929 -1.2127 0.3133 47.3256 57.4583 -29.9169 17.6213 8.7049 -7.8716 24.0047 20.5999 8.1511 0.6112 -4280.2769 -846.9074 -888.1174 -126.9389 -20.0640 -40.5511 86.7332 39.1844 -36.1350 -1040.0078 -872.4740 -260.5066 -69.5714 13.3789 -30.2725 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 0 248.21299999999985 AuxInfo=1/0/N:9,18,16,17,14,12,13,11,15,8,7,6,10,5,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1/rA:32SOOO1CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s5;s3s4s6;s7;s8;s8;s11;s1s14;s12;s13;s16s17;s6;s9;s9;s9;s2;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.157329 0.000000 4.041488 4.324819 0.000000 4.419928 2.760447 2.311367 0.000000 2.930168 1.469735 3.698865 2.962014 0.000000 3.277285 2.518665 2.419116 2.485285 1.587411 0.000000 1.818846 2.432272 3.931283 3.352619 1.529297 2.557683 0.000000 4.700050 3.146180 3.205832 3.288485 2.630358 1.535154 3.948986 0.000000 3.546093 2.398249 4.934344 4.430619 1.541066 2.575198 2.527419 3.027710 0.000000 3.735733 2.960121 1.387207 1.259690 2.551081 1.524801 3.032741 2.498459 3.911354 0.000000 2.642518 2.872851 4.873348 3.860070 2.616536 3.789759 1.385690 5.141067 3.518476 3.939603 0.000000 5.233971 4.447474 3.848520 4.549994 3.688747 2.546894 4.886447 1.417650 3.685641 3.572285 6.194445 0.000000 5.796561 3.120845 4.009805 3.407472 3.263551 2.582666 4.699116 1.419300 3.661216 3.107325 5.670286 2.444466 0.000000 2.638112 4.304604 5.523090 4.876818 3.855024 4.832897 2.375780 6.289197 4.640290 4.873716 1.444612 7.214539 6.968287 0.000000 1.796779 4.914124 5.239954 5.199145 4.067256 4.742727 2.566163 6.235029 4.752827 4.880491 2.367448 6.937634 7.155458 1.383770 0.000000 6.629157 5.423165 5.009432 5.598012 4.889021 3.855346 6.199863 2.459945 4.702067 4.757888 7.468281 1.412588 2.827695 8.556341 8.328335 0.000000 7.079272 4.398016 5.131868 4.714137 4.573346 3.875267 6.050660 2.455063 4.679273 4.416549 7.037396 2.817778 1.412354 8.347778 8.508567 2.443394 0.000000 7.442258 5.406492 5.559926 5.669588 5.253991 4.378816 6.698494 2.843988 5.129056 5.104774 7.837301 2.447739 2.453612 9.061845 9.032651 1.413608 1.414125 0.000000 2.767192 3.443439 2.440123 3.284299 2.193391 1.104060 2.719912 2.144163 2.869351 2.125464 4.067964 2.565743 3.456071 4.851549 4.447392 3.977285 4.598736 4.811922 0.000000 4.544801 2.630063 5.234850 4.675041 2.180634 2.821108 3.483011 2.678998 1.101997 4.187169 4.452432 3.260548 3.046587 5.666630 5.822190 4.015206 3.839135 4.266731 3.276067 0.000000 3.878805 2.623199 5.805219 5.032541 2.164260 3.526666 2.728982 4.059248 1.102055 4.706555 3.327206 4.769250 4.507552 4.413614 4.724866 5.717040 5.497407 6.038755 3.846165 1.793572 0.000000 3.220611 3.380360 5.030832 5.009657 2.195304 2.827436 2.813616 3.318949 1.104219 4.258937 3.948367 3.598444 4.256986 4.813968 4.617629 4.672886 5.193466 5.375493 2.683520 1.799246 1.791810 0.000000 4.321198 1.002509 3.844541 1.924285 2.004796 2.597203 2.665550 3.329230 3.265904 2.476036 2.964730 4.716149 3.223960 4.323583 4.969029 5.712283 4.555943 5.650473 3.576138 3.506290 3.569397 4.145119 0.000000 3.695172 2.590653 5.385136 3.916113 2.905496 4.201318 2.167282 5.381193 3.768811 4.278563 1.091622 6.565767 5.641226 2.248070 3.397177 7.738869 6.969560 7.917478 4.711316 4.544319 3.422693 4.439935 2.657802 0.000000 4.783341 4.927784 3.822240 4.940914 3.884716 2.733991 4.822522 2.178744 3.832479 3.799279 6.194886 1.096864 3.438877 7.038215 6.559689 2.175956 3.914629 3.439739 2.284739 3.656117 4.918241 3.439123 5.210090 6.733047 0.000000 5.824479 2.530486 4.121038 2.887249 3.131878 2.796098 4.478333 2.180572 3.778973 2.998245 5.226059 3.437456 1.093592 6.582941 6.964704 3.921209 2.175264 3.442352 3.843563 3.296385 4.444707 4.575352 2.468173 5.024859 4.345157 0.000000 3.693851 5.063072 6.433727 5.623366 4.819702 5.850846 3.401339 7.291102 5.580426 5.781799 2.241273 8.268680 7.877190 1.092829 2.179617 9.596297 9.259338 10.043206 5.924850 6.585455 5.223969 5.812720 5.026512 2.662097 8.122341 7.399005 0.000000 2.511478 5.996810 5.912396 6.113191 5.098555 5.652749 3.625354 7.141202 5.712415 5.744560 3.425573 7.735734 8.135319 2.240734 1.088600 9.136208 9.474980 9.926967 5.223653 6.789642 5.685621 5.448602 6.028825 4.415591 7.248089 7.990179 2.672250 0.000000 7.223891 6.427583 5.729912 6.575908 5.771148 4.722703 7.001894 3.449388 5.455415 5.650199 8.317167 2.176283 3.923335 9.326941 8.978605 1.095656 3.438713 2.180423 4.644893 4.802620 6.462004 5.248427 6.746985 8.661547 2.501590 5.016855 10.389949 9.714505 0.000000 7.949726 4.839703 5.922855 5.202433 5.292701 4.753926 6.768022 3.444768 5.421183 5.136850 7.621939 3.913515 2.173405 8.987048 9.276932 3.437340 1.095743 2.178773 5.574899 4.539306 6.114176 6.057287 4.942295 7.411380 5.010366 2.499017 9.833682 10.278218 4.346199 0.000000 8.516773 6.402205 6.571312 6.683906 6.315718 5.474506 7.775847 3.939703 6.101301 6.165168 8.900407 3.441764 3.446282 10.140477 10.117455 2.181062 2.182051 1.095716 5.884229 5.173787 6.962826 6.332685 6.653430 8.943740 4.345619 4.346707 11.115656 11.008337 2.514920 2.512917 0.000000 4.707595 4.851657 0.996597 2.387637 4.437176 3.288333 4.551382 4.018861 5.778520 1.962428 5.292540 4.722987 4.605035 5.865905 5.665539 5.785723 5.687797 6.209248 3.415841 6.078222 6.587964 5.951759 4.199785 5.728763 4.761811 4.569116 6.672177 6.287682 6.516711 6.365178 7.176662 0.000000 0.7801679 0.2353057 0.2326695 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8937 LenP2D= 29063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1164.08927289727 -1164.08660600158 0.002666895691 -1164.41489344646 -0.328287444875 -1164.38665896871 0.028234477752 -1164.52179316691 -0.135134198202 -1164.53488359364 -0.013090426733 -1164.53605956872 -0.001175975081 -1164.53618406152 -0.000124492799 -1164.53619455458 -0.000010493059 -1164.53632211925 -0.000127564675 -1164.53632210456 0.000000014699 -1164.53632246120 -0.000000356645 -1164.53632269103 -0.000000229829 -1164.53632271522 -0.000000024186 -1164.53632271785 -0.000000002634 -1164.53632271793 -0.000000000077 -1164.53632271796 -0.000000000029 -1164.53632271798 -0.000000000021 -1164.53632272 18 1.160783496461e+03 -5.646984805137e+03 1.865661637820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02053912e-02 2.56078270e-01 6.59899336e-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 32 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014061444 -0.022860723 0.040977363 -0.000179203 0.008732952 -0.027017691 0.003155205 0.003900823 0.027286406 -0.013373760 0.034936891 -0.059587096 0.002563979 -0.000504570 0.005006392 -0.006491588 -0.013077502 0.011069899 0.009860850 -0.000329575 -0.006155416 -0.004929542 -0.001338523 0.004575088 0.004709600 -0.010615260 -0.003803177 0.005053771 -0.027378202 0.042705797 -0.021563241 0.010859777 -0.011725748 -0.001188340 -0.000771180 0.004138957 -0.002377522 0.006526756 -0.012152685 0.002150410 0.012178371 -0.025159329 -0.011518515 -0.001535256 0.007020965 0.005908570 -0.002979126 0.008607435 0.004066043 0.001076437 -0.007907580 0.010815376 -0.001520575 -0.001141130 0.003537196 0.008268775 -0.011722658 0.001817665 0.002316315 0.001139773 -0.003911661 0.001639937 -0.000474661 -0.001252340 -0.002206501 0.006536973 -0.000605365 -0.000245493 0.005392499 0.003080866 0.000982233 -0.004506140 -0.003161618 -0.000483462 0.003947938 0.001396144 -0.001076481 0.001984809 -0.007201337 0.001924840 -0.000726226 -0.004853345 -0.002226150 0.006321598 0.002774048 -0.001399346 0.003654075 0.001960967 0.000617231 -0.003906730 0.005144400 -0.000692453 -0.000337865 0.000550843 -0.002720961 -0.004041836 0.059587096 0.012522879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.55218880920 -1164.55222295028 -0.000034141076 -1164.55222224725 0.000000703026 -1164.55222335187 -0.000001104620 -1164.55222335119 0.000000000684 -1164.55222337009 -0.000000018901 -1164.55222337033 -0.000000000242 -1164.55222337038 -0.000000000051 -1164.55222337040 -0.000000000020 -1164.55222337 9 1.159744696305e+03 -5.601614674234e+03 1.843599498847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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1.295153 1.351667 1.393631 1.413508 1.507394 1.626387 1.734480 1.766593 5.110158 5.125938 5.262636 7.463789 22.287408 22.386083 22.442670 22.486910 22.552566 22.557440 22.590954 22.639064 22.645286 22.664392 22.680397 22.704324 22.740890 22.776876 41.444995 41.532912 41.563919 191.730042 121.095893 29.115613 29.116870 29.117171 15.956897 15.961114 15.954635 15.954026 15.955821 15.954999 15.954586 15.955664 15.956446 15.956210 15.955688 15.954245 15.955106 15.954998 18.391973 17.453784 17.460070 17.469958 2.507087 2.784256 2.524193 1.720805 1.499571 1.574402 1.605245 1.607536 2.042566 1.673295 1.597531 1.819199 1.579015 1.428581 1.555794 1.492055 1.661346 1.221838 1.427041 1.294715 1.798563 1.817892 1.471053 1.439405 1.399920 1.415215 1.223128 1.611879 1.511924 1.550880 1.708540 1.524078 1.226478 1.112228 1.344440 1.194601 1.818918 1.539032 1.467219 2.395815 2.082028 2.253576 1.478154 1.471111 1.634183 1.826988 1.337267 2.193024 1.615403 1.402011 1.611980 1.959496 1.507746 1.573857 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2S 30 H 1S 2S 31 H 1S 2S 32 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S 0.74105 1.22733 0.97806 1.00699 1.08786 0.86076 1.79235 1.80594 1.79733 0.21107 0.20970 0.21049 0.62991 0.79506 0.69248 0.37801 0.83969 0.51860 1.13235 0.85942 0.94350 0.92779 1.33058 1.05816 1.05117 0.52424 0.26044 0.35451 1.13237 0.85934 0.95744 0.88416 1.25686 1.06165 1.12682 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2961 0.4856 1.8170 1.9040 -97.4501 -110.6096 -111.8960 -2.7854 -1.1350 -0.3458 9.2018 -3.9577 -5.2441 -2.7854 -1.1350 -0.3458 47.3031 47.7693 -36.1290 25.6834 -0.4524 -16.2888 17.9096 12.3528 8.6410 -8.9259 -4362.7358 -848.7590 -926.3815 -107.3645 5.8420 -22.3013 97.6313 64.0640 -33.6353 -1075.0163 -898.4416 -271.6832 -66.1046 28.4833 -17.6583 0 -1164.5522234 8.056E-9 1.802E-5 6.841278,-2.9424298,-3.8988482,-2.070902,-0.8438232,-0.2571231 C01 [X(C14H14O3S1)] 0.1165089 0.1910525 0.7148798 @ -0.000019011 0.000007003 0.000006482 0.000002838 0.000018293 -0.000024760 -0.000007601 -0.000002775 -0.000045505 -0.000008042 0.000012488 -0.000067059 -0.000001749 -0.000015348 0.000002321 -0.000014992 -0.000015982 0.000022340 0.000008557 -0.000002089 0.000026679 -0.000003739 0.000012906 -0.000026228 0.000003887 0.000005486 0.000023260 0.000007377 0.000019071 0.000105484 0.000006591 -0.000013747 -0.000025373 -0.000004833 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AuxInfo=1/0/N:9,18,16,17,14,12,13,11,15,8,7,6,10,5,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1/rA:32SOOO1CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s5;s3s4s6;s7;s8;s8;s11;s1s14;s12;s13;s16s17;s6;s9;s9;s9;s2;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000226140 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21299999999985 0 1 AuxInfo=1/0/N:9,18,16,17,14,12,13,11,15,8,7,6,10,5,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1/rA:32SOOO1CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s5;s3s4s6;s7;s8;s8;s11;s1s14;s12;s13;s16s17;s6;s9;s9;s9;s2;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29260.inp" -scrdir="/scratch/" chk=000226140-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 000226140 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000045 0.077882 0.025430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.444766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.7182427320 216 500 216 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 248.21299999999985 AuxInfo=1/0/N:9,18,16,17,14,12,13,11,15,8,7,6,10,5,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1/rA:32SOOO1CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s5;s3s4s6;s7;s8;s8;s11;s1s14;s12;s13;s16s17;s6;s9;s9;s9;s2;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.157329 0.000000 4.041488 4.324819 0.000000 4.419927 2.760447 2.311367 0.000000 2.930168 1.469735 3.698866 2.962014 0.000000 3.277285 2.518665 2.419116 2.485284 1.587411 0.000000 1.818846 2.432273 3.931283 3.352619 1.529297 2.557682 0.000000 4.700049 3.146180 3.205833 3.288485 2.630358 1.535155 3.948986 0.000000 3.546094 2.398249 4.934345 4.430618 1.541066 2.575199 2.527420 3.027710 0.000000 3.735732 2.960122 1.387207 1.259691 2.551080 1.524801 3.032741 2.498459 3.911354 0.000000 2.642519 2.872851 4.873349 3.860070 2.616536 3.789759 1.385691 5.141067 3.518476 3.939602 0.000000 5.233971 4.447475 3.848521 4.549994 3.688747 2.546895 4.886447 1.417650 3.685641 3.572285 6.194446 0.000000 5.796561 3.120845 4.009805 3.407472 3.263551 2.582667 4.699116 1.419300 3.661216 3.107325 5.670286 2.444466 0.000000 2.638113 4.304605 5.523090 4.876818 3.855024 4.832897 2.375781 6.289197 4.640291 4.873716 1.444612 7.214539 6.968287 0.000000 1.796780 4.914124 5.239955 5.199145 4.067256 4.742727 2.566164 6.235029 4.752828 4.880491 2.367448 6.937634 7.155458 1.383770 0.000000 6.629156 5.423166 5.009432 5.598012 4.889021 3.855347 6.199863 2.459945 4.702066 4.757888 7.468281 1.412587 2.827695 8.556341 8.328335 0.000000 7.079271 4.398016 5.131867 4.714136 4.573345 3.875267 6.050659 2.455062 4.679272 4.416549 7.037395 2.817778 1.412354 8.347778 8.508567 2.443394 0.000000 7.442258 5.406491 5.559926 5.669587 5.253990 4.378816 6.698494 2.843987 5.129055 5.104774 7.837301 2.447738 2.453612 9.061845 9.032651 1.413609 1.414125 0.000000 2.767191 3.443440 2.440124 3.284299 2.193392 1.104060 2.719912 2.144164 2.869352 2.125465 4.067964 2.565743 3.456071 4.851549 4.447392 3.977285 4.598736 4.811922 0.000000 4.544802 2.630063 5.234850 4.675041 2.180634 2.821108 3.483011 2.678998 1.101997 4.187169 4.452432 3.260548 3.046587 5.666630 5.822190 4.015206 3.839135 4.266731 3.276067 0.000000 3.878806 2.623199 5.805220 5.032540 2.164260 3.526667 2.728982 4.059248 1.102055 4.706555 3.327206 4.769251 4.507552 4.413614 4.724866 5.717040 5.497407 6.038755 3.846165 1.793573 0.000000 3.220610 3.380360 5.030832 5.009656 2.195304 2.827436 2.813616 3.318948 1.104219 4.258937 3.948367 3.598444 4.256986 4.813968 4.617629 4.672886 5.193465 5.375493 2.683519 1.799246 1.791811 0.000000 4.321198 1.002510 3.844541 1.924284 2.004796 2.597203 2.665550 3.329231 3.265905 2.476035 2.964730 4.716150 3.223960 4.323583 4.969029 5.712284 4.555943 5.650472 3.576139 3.506291 3.569397 4.145120 0.000000 3.695172 2.590653 5.385137 3.916113 2.905496 4.201318 2.167283 5.381193 3.768811 4.278563 1.091622 6.565768 5.641226 2.248071 3.397177 7.738869 6.969560 7.917477 4.711316 4.544319 3.422692 4.439934 2.657802 0.000000 4.783341 4.927784 3.822240 4.940913 3.884717 2.733991 4.822522 2.178744 3.832480 3.799279 6.194887 1.096864 3.438877 7.038216 6.559690 2.175956 3.914628 3.439738 2.284739 3.656117 4.918242 3.439122 5.210090 6.733047 0.000000 5.824479 2.530486 4.121039 2.887249 3.131878 2.796099 4.478334 2.180572 3.778973 2.998246 5.226059 3.437456 1.093592 6.582942 6.964705 3.921209 2.175263 3.442351 3.843564 3.296385 4.444707 4.575351 2.468173 5.024859 4.345157 0.000000 3.693851 5.063072 6.433727 5.623366 4.819702 5.850845 3.401338 7.291102 5.580426 5.781798 2.241273 8.268680 7.877190 1.092828 2.179616 9.596296 9.259337 10.043205 5.924850 6.585455 5.223968 5.812720 5.026512 2.662097 8.122341 7.399005 0.000000 2.511478 5.996810 5.912396 6.113190 5.098555 5.652748 3.625353 7.141201 5.712415 5.744560 3.425573 7.735734 8.135319 2.240734 1.088599 9.136207 9.474979 9.926967 5.223652 6.789642 5.685621 5.448601 6.028825 4.415590 7.248089 7.990179 2.672249 0.000000 7.223892 6.427584 5.729913 6.575908 5.771149 4.722704 7.001895 3.449388 5.455415 5.650200 8.317168 2.176283 3.923335 9.326942 8.978606 1.095656 3.438713 2.180424 4.644893 4.802620 6.462005 5.248427 6.746986 8.661548 2.501590 5.016855 10.389949 9.714505 0.000000 7.949726 4.839703 5.922855 5.202433 5.292701 4.753926 6.768022 3.444768 5.421183 5.136850 7.621939 3.913514 2.173405 8.987048 9.276932 3.437341 1.095744 2.178773 5.574900 4.539307 6.114176 6.057287 4.942295 7.411380 5.010366 2.499016 9.833682 10.278218 4.346200 0.000000 8.516772 6.402205 6.571312 6.683905 6.315718 5.474506 7.775847 3.939703 6.101301 6.165169 8.900407 3.441764 3.446282 10.140477 10.117455 2.181062 2.182051 1.095717 5.884229 5.173787 6.962826 6.332685 6.653431 8.943740 4.345619 4.346707 11.115656 11.008336 2.514920 2.512917 0.000000 4.707594 4.851657 0.996596 2.387637 4.437176 3.288332 4.551382 4.018861 5.778519 1.962428 5.292540 4.722988 4.605035 5.865904 5.665538 5.785723 5.687796 6.209247 3.415840 6.078222 6.587964 5.951758 4.199784 5.728763 4.761811 4.569116 6.672176 6.287681 6.516711 6.365177 7.176662 0.000000 C14H14O3S 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 0 248.21299999999985 AuxInfo=1/0/N:9,18,16,17,14,12,13,11,15,8,7,6,10,5,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.1/rA:32SOOO1CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s6;s5;s3s4s6;s7;s8;s8;s11;s1s14;s12;s13;s16s17;s6;s9;s9;s9;s2;s11;s12;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7801679 0.2353057 0.2326695 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= 9870 NPrTT= 49874 LenC2= 8937 LenP2D= 29063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1164.10987304372 -1164.02313660350 0.086736440226 -1164.39222738671 -0.369090783212 -1164.38041011851 0.011817268206 -1164.51992547105 -0.139515352540 -1164.55021048442 -0.030285013376 -1164.55190410630 -0.001693621880 -1164.55214244890 -0.000238342603 -1164.55216343720 -0.000020988298 -1164.55216692415 -0.000003486950 -1164.55217584633 -0.000008922176 -1164.55217619016 -0.000000343832 -1164.55217609560 0.000000094558 -1164.55217639595 -0.000000300345 -1164.55217640855 -0.000000012607 -1164.55217640934 -0.000000000783 -1164.55217640948 -0.000000000137 -1164.55217640943 0.000000000049 -1164.55217640947 -0.000000000044 -1164.55217641 19 1.159744957824e+03 -5.601615084513e+03 1.843599707548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 3.87D+02 1.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.09D+02 2.72D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 8.35D-01 9.80D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 3.78D-04 1.58D-03. 78 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 7.39D-08 2.30D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 5.70D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.68D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.391 16.062 111.804 4.035 -4.000 165.683 385.430 37.600 173.463 11.574 -17.583 400.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2288S Sat Dec 9 00:37:06 2017 -88.11738 -18.82844 -18.78759 -18.75413 -10.05718 -9.98559 -9.94115 -9.93508 -9.93002 -9.92809 -9.91257 -9.91200 -9.91200 -9.91152 -9.91036 -9.90754 -9.90682 -9.88525 -7.71903 -5.74093 -5.73612 -5.73070 -1.03732 -0.95711 -0.92906 -0.80450 -0.78826 -0.74444 -0.69447 -0.67947 -0.67016 -0.65856 -0.64686 -0.58316 -0.56088 -0.55289 -0.52957 -0.50509 -0.49150 -0.47292 -0.46841 -0.45549 -0.43647 -0.42923 -0.42216 -0.40451 -0.39825 -0.38809 -0.37675 -0.37054 -0.36471 -0.35847 -0.34660 -0.34254 -0.33994 -0.32909 -0.32279 -0.32068 -0.31038 -0.30647 -0.30577 -0.29376 -0.28359 -0.25264 -0.23353 -0.22775 -0.22733 -0.22321 -0.20488 -0.07495 -0.05244 -0.04334 -0.03721 -0.00400 0.02282 0.02761 0.03962 0.06809 0.08785 0.09574 0.10442 0.11662 0.12262 0.12767 0.12836 0.13289 0.13540 0.14231 0.14912 0.16284 0.16532 0.17131 0.17518 0.18404 0.19383 0.20270 0.21231 0.22560 0.22884 0.23804 0.24040 0.24161 0.25574 0.25763 0.27367 0.27597 0.27927 0.28472 0.29846 0.30141 0.31280 0.31658 0.33762 0.34606 0.35103 0.35657 0.35706 0.36102 0.37817 0.37946 0.38686 0.39182 0.39883 0.40378 0.40787 0.41464 0.42544 0.42880 0.43245 0.44453 0.44713 0.45871 0.47111 0.49103 0.49266 0.49310 0.51429 0.52861 0.53486 0.54419 0.55071 0.56701 0.58929 0.60464 0.60659 0.61115 0.62005 0.62220 0.62896 0.64630 0.65225 0.68559 0.69861 0.70598 0.73618 0.76198 0.77341 0.78334 0.81337 0.83241 0.84211 0.87366 0.88544 0.89015 0.90269 0.91777 0.92580 0.93527 0.95279 0.96932 0.99831 1.01092 1.03504 1.03924 1.05430 1.09290 1.09778 1.12011 1.13467 1.15364 1.16215 1.18005 1.20722 1.22941 1.24625 1.27578 1.29516 1.35167 1.39362 1.41350 1.50739 1.62638 1.73446 1.76660 5.11016 5.12595 5.26264 7.46379 22.28741 22.38609 22.44267 22.48692 22.55257 22.55744 22.59096 22.63907 22.64529 22.66440 22.68040 22.70433 22.74090 22.77688 41.44500 41.53291 41.56391 191.73005 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 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.217235 -0.442152 -0.388294 -0.264833 0.193350 -0.411856 -0.111415 0.511158 -0.716350 0.194009 -0.311140 -0.445071 -0.349445 -0.128709 -0.509165 -0.224981 -0.238749 -0.242874 0.255705 0.253166 0.245427 0.206643 0.363710 0.282568 0.232949 0.253489 0.243686 0.262574 0.227712 0.227606 0.230197 0.383849 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 S O O O C C C C C C C C C C C C C C 0.217235 -0.078442 -0.004445 -0.264833 0.193350 -0.156150 -0.111415 0.511158 -0.011114 0.194009 -0.028572 -0.212122 -0.095956 0.114976 -0.246591 0.002731 -0.011143 -0.012677 0.00000 -9.59876096e-02 4.62959970e-01 -5.81217856e-01 2.31391460e+02 1.60619571e+01 1.11803916e+02 4.03511223e+00 -4.00042444e+00 1.65682572e+02 -9.5761 -3.9684 -0.0015 -0.0008 0.0014 7.0562 23.5319 34.6480 45.3840 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 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|A|A|A 23.4342 34.0895 45.3515 65.5020 68.4590 89.7074 152.7794 169.5800 185.5111 207.3922 241.2073 259.8863 286.8284 300.3589 323.7406 343.5314 398.8110 404.1072 454.6342 488.4626 515.0443 525.6310 581.5148 595.0226 610.3570 618.6727 629.1740 635.1717 685.7535 695.0893 698.3879 705.8051 729.2970 777.1467 808.6932 815.4194 847.9523 849.0089 877.9487 893.5888 909.0346 918.8730 949.6392 973.3746 989.2896 991.3045 995.6009 1028.2069 1047.5886 1059.6598 1075.4528 1085.3786 1090.9169 1131.8403 1171.2697 1173.0892 1194.2414 1197.7577 1219.1178 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