Gaussian 09 GINC-KIMIK2124 CBGUSER 000071980 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:11,12,15,13,16,14,7,8,10,9,5,6,4,3,1,2/E:(1,2)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,13.2/rA:34OONN2CCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s5;s6;s1s2;s3;s3;s9;s4s9;s13;s4s15;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31046.inp" -scrdir="/scratch/" chk=000071980.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071980 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 16 16 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 7 10 8 10 6 11 12 14 16 6 7 8 17 9 18 19 20 21 22 13 14 23 24 25 26 27 28 29 30 15 31 32 16 33 34 1.428 1.4266 1.428 1.4267 1.4681 1.4605 1.4605 1.352 1.3519 1.5224 1.5309 1.531 1.0967 1.5188 1.1013 1.0939 1.0937 1.0929 1.0951 1.3745 1.3697 1.0937 1.0972 1.0928 1.0971 1.0971 1.0965 1.0941 1.0975 1.3906 1.0855 1.0846 1.3855 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 8 6 6 11 14 6 6 6 7 7 8 3 3 3 5 5 9 1 1 1 5 5 19 2 2 2 5 5 21 6 6 13 1 1 1 2 2 23 3 3 3 25 25 26 3 3 3 28 28 29 9 9 15 4 4 9 13 13 16 4 4 15 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 10 11 12 12 16 7 8 17 8 17 17 5 9 18 9 18 18 5 19 20 19 20 20 5 21 22 21 22 22 13 14 14 2 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 9 32 32 16 33 33 15 34 34 110.7651 110.7838 110.2427 110.2495 110.6814 116.3683 111.5708 111.6051 112.6491 109.5029 107.7226 103.4138 109.7428 111.2262 108.1856 112.0995 107.8813 107.5471 109.9658 106.9231 106.6525 112.0315 113.2486 107.6835 110.0039 106.5968 107.7724 113.4888 110.7969 107.9398 119.8917 119.9492 120.159 112.7604 107.5883 110.5337 107.586 110.5228 107.6287 114.711 111.893 109.8315 107.9405 104.6996 107.2846 112.8386 112.6619 110.1667 109.7431 106.9764 103.9342 118.6105 121.8876 119.4982 122.9104 113.4478 123.6318 117.9056 121.0072 121.087 124.0462 115.173 120.7809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 10 10 10 7 7 7 10 10 10 8 8 8 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 16 16 14 14 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 3 3 5 5 18 18 6 6 14 14 6 6 13 13 9 9 31 31 13 13 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 10 10 10 8 8 8 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 19 20 2 23 24 5 21 22 1 23 24 5 9 18 5 9 18 25 26 27 25 26 27 28 29 30 28 29 30 9 32 15 34 3 9 18 3 9 18 3 9 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 13 14 13 14 13 14 15 31 15 31 4 32 4 32 16 33 16 33 4 34 4 34 -56.687 -178.5376 66.4752 60.9312 179.4021 -63.3407 56.5694 -66.8734 177.4652 -60.8642 -179.3365 63.4137 175.3753 -60.0002 57.9062 52.8778 177.5024 -64.5913 63.7425 -59.6493 -178.6831 -174.0144 62.5939 -56.4399 48.9781 -75.985 168.4623 -73.2611 161.7758 46.2231 0.0069 -178.8785 -0.0073 -179.9544 62.6839 -61.4334 -179.6571 -174.449 61.4336 -56.79 -58.6247 177.2579 59.0342 177.5761 -63.666 58.3728 53.5163 172.2743 -65.6869 -58.2949 60.4631 -177.4981 -177.5045 -58.1872 63.4345 -53.4649 65.8524 -172.5258 61.1465 -179.5362 -57.9145 147.6351 -32.4235 -89.0784 90.863 29.3433 -150.7153 179.9454 -0.7582 0.0042 179.3006 -179.9469 -1.175 -0.0056 178.7662 -0.0044 179.8383 -179.318 0.5247 0.0062 179.9505 -179.8364 0.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8259 LenP2D= 27789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.88D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00612 0.00722 0.00784 0.00893 0.01227 0.01312 0.01779 0.02117 0.02237 0.02260 0.02285 0.02323 0.02334 0.02406 0.02573 0.02599 0.03313 0.03814 0.04584 0.04933 0.05481 0.05531 0.05785 0.05997 0.06367 0.06545 0.07051 0.07145 0.07448 0.07549 0.07617 0.09503 0.09772 0.11372 0.11450 0.11748 0.11860 0.12317 0.14613 0.15308 0.15788 0.15965 0.16000 0.16000 0.16000 0.16004 0.16015 0.16049 0.16089 0.17328 0.17606 0.18030 0.19184 0.21543 0.22021 0.22907 0.23164 0.23914 0.25343 0.28017 0.28706 0.29322 0.30954 0.32826 0.33322 0.33625 0.33877 0.33907 0.33986 0.34036 0.34142 0.34213 0.34328 0.34369 0.34385 0.34487 0.34678 0.34913 0.35235 0.35411 0.35447 0.35537 0.35886 0.36703 0.37834 0.38804 0.40397 0.40567 0.42101 0.44475 0.46213 0.48222 0.50154 0.53719 0.53904 RFO step: Lambda=-1.17482378D-07. 1 2 0.00141459 0.00000094 0.00000061 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D82 D83 2.79881 2.75062 2.79422 2.75825 2.82569 2.80427 2.79997 2.58038 2.58409 2.95291 2.92126 2.92533 2.09005 2.89554 2.12871 2.07803 2.09963 2.10045 2.08400 2.67538 2.68551 2.07512 2.10993 2.08165 2.11475 2.08566 2.11452 2.08195 2.08589 2.67005 2.07314 2.07013 2.67056 2.06846 2.07113 1.91533 1.91183 1.94886 1.98973 1.92095 2.04921 2.00200 1.96330 1.88906 1.88346 1.87127 1.84632 1.94763 1.92856 1.91921 1.95593 1.83992 1.86876 1.90740 1.84811 1.90526 1.96300 1.93352 1.90404 1.91318 1.90793 1.83971 1.93635 1.95634 1.90754 2.11532 2.12192 2.04579 1.96744 1.86438 1.90654 1.86092 1.90374 1.96136 1.92970 1.96775 1.90594 1.88596 1.88397 1.88825 1.97557 1.94585 1.89342 1.88959 1.88198 1.87377 2.08901 2.09370 2.10044 2.16518 2.02828 2.08928 2.07025 2.11462 2.09830 2.14670 2.02269 2.11376 -1.03020 3.13458 1.08695 1.06331 3.10159 -1.05604 1.02388 -1.10205 3.13260 -1.05848 -3.09881 1.06246 3.05823 -1.03630 1.02293 0.86759 3.05625 -1.16771 1.00891 -1.10436 3.07933 -3.04613 1.12379 -0.97571 0.98503 -1.15041 3.07303 -1.22029 2.92746 0.86771 -0.00303 3.10633 -0.01396 3.13579 1.00851 -1.16490 3.09143 -3.11321 0.99657 -1.03029 -1.07966 3.03011 1.00325 -3.06893 -1.02169 1.11432 1.01088 3.05812 -1.08905 -0.97089 1.07635 -3.07081 3.04553 -1.12885 1.00902 -1.01176 1.09705 -3.04826 0.98659 3.09540 -1.04992 2.40507 -0.75641 -1.69416 1.42754 0.31518 -2.84630 3.10445 -0.04508 -0.01809 3.11557 -3.10356 0.07132 0.01890 -3.08941 0.00287 3.13895 -3.13076 0.00532 0.01407 -3.13610 -3.12206 0.01095 0.00004 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00004 0.00006 0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00004 -0.00002 0.00004 0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00008 0.00012 0.00004 -0.00006 -0.00001 0.00002 -0.00004 0.00001 0.00009 -0.00008 -0.00015 0.00007 0.00001 0.00009 0.00008 0.00004 0.00002 0.00004 -0.00002 -0.00007 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00007 -0.00005 -0.00002 0.00002 -0.00001 0.00003 0.00004 0.00004 -0.00004 -0.00003 0.00001 -0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00006 -0.00002 -0.00006 0.00002 0.00005 0.00008 0.00007 -0.00001 0.00003 -0.00004 0.00021 0.00005 0.00010 0.00008 -0.00007 -0.00002 -0.00002 0.00005 0.00000 0.00009 0.00016 0.00011 -0.00033 -0.00034 -0.00034 -0.00033 -0.00034 -0.00035 -0.00004 0.00007 0.00000 -0.00002 0.00023 0.00048 0.00033 0.00012 0.00036 0.00021 0.00024 0.00048 0.00033 -0.00008 -0.00004 -0.00011 0.00001 0.00005 -0.00002 -0.00008 -0.00004 -0.00011 0.00011 0.00009 0.00009 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00011 -0.00009 -0.00031 -0.00029 -0.00015 -0.00014 0.00001 -0.00005 -0.00001 -0.00007 0.00003 -0.00009 0.00004 -0.00007 -0.00002 0.00003 0.00004 0.00009 0.00003 0.00006 -0.00002 0.00001 0.00008 -0.00014 -0.00009 -0.00018 0.00008 -0.00015 0.00002 0.00012 0.00004 0.00017 0.00002 0.00011 0.00005 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00008 -0.00003 0.00007 0.00008 0.00018 0.00002 0.00009 0.00007 0.00013 0.00003 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 0.00019 0.00012 0.00008 -0.00021 -0.00021 -0.00013 -0.00009 0.00033 -0.00016 0.00007 0.00011 -0.00029 0.00022 0.00002 -0.00033 0.00002 0.00018 -0.00013 0.00000 0.00003 -0.00002 -0.00006 0.00006 0.00000 -0.00011 0.00004 0.00011 0.00003 -0.00019 0.00013 0.00000 0.00003 -0.00003 0.00007 0.00012 -0.00007 0.00015 -0.00010 -0.00016 -0.00001 0.00006 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0.00061 0.00064 0.00054 0.00080 0.00083 0.00073 0.00065 0.00068 0.00058 0.00014 0.00018 0.00010 -0.00020 -0.00016 -0.00024 -0.00004 -0.00001 -0.00008 -0.00008 -0.00011 -0.00005 -0.00002 -0.00005 0.00001 0.00003 0.00001 0.00006 -0.00192 -0.00192 -0.00180 -0.00180 -0.00151 -0.00151 -0.00002 -0.00005 -0.00002 -0.00005 0.00004 -0.00037 0.00004 -0.00037 0.00007 0.00008 0.00009 0.00011 -0.00013 -0.00033 -0.00014 -0.00034 2.79889 2.75051 2.79415 2.75812 2.82574 2.80416 2.80004 2.58049 2.58413 2.95305 2.92127 2.92542 2.09010 2.89553 2.12873 2.07802 2.09964 2.10044 2.08406 2.67539 2.68556 2.07517 2.11009 2.08168 2.11482 2.08570 2.11464 2.08198 2.08591 2.67003 2.07316 2.07015 2.67056 2.06848 2.07114 1.91551 1.91194 1.94882 1.98961 1.92086 2.04911 2.00185 1.96362 1.88892 1.88349 1.87139 1.84613 1.94777 1.92844 1.91895 1.95596 1.84018 1.86870 1.90745 1.84815 1.90528 1.96292 1.93350 1.90404 1.91309 1.90795 1.83982 1.93635 1.95617 1.90768 2.11535 2.12194 2.04574 1.96747 1.86449 1.90647 1.86106 1.90363 1.96127 1.92964 1.96779 1.90587 1.88592 1.88412 1.88825 1.97551 1.94593 1.89340 1.88946 1.88203 1.87386 2.08904 2.09379 2.10032 2.16524 2.02833 2.08918 2.07026 2.11452 2.09839 2.14675 2.02266 2.11375 -1.02986 3.13497 1.08731 1.06299 3.10152 -1.05619 1.02400 -1.10190 3.13252 -1.05843 -3.09900 1.06235 3.05910 -1.03538 1.02355 0.86871 3.05743 -1.16683 1.00851 -1.10469 3.07903 -3.04680 1.12319 -0.97628 0.98576 -1.14953 3.07377 -1.21933 2.92857 0.86868 -0.00313 3.10663 -0.01382 3.13613 1.00912 -1.16426 3.09196 -3.11241 0.99740 -1.02956 -1.07901 3.03079 1.00383 -3.06879 -1.02152 1.11443 1.01068 3.05795 -1.08929 -0.97093 1.07635 -3.07089 3.04544 -1.12896 1.00897 -1.01178 1.09701 -3.04825 0.98662 3.09541 -1.04985 2.40315 -0.75833 -1.69596 1.42574 0.31368 -2.84781 3.10442 -0.04513 -0.01811 3.11551 -3.10352 0.07094 0.01894 -3.08978 0.00294 3.13903 -3.13066 0.00543 0.01394 -3.13643 -3.12221 0.01061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000016 0.005527 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.492568e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 7 10 8 10 6 11 12 14 16 6 7 8 17 9 18 19 20 21 22 13 14 23 24 25 26 27 28 29 30 15 31 32 16 33 34 1.4811 1.4556 1.4786 1.4596 1.4953 1.484 1.4817 1.3655 1.3674 1.5626 1.5459 1.548 1.106 1.5323 1.1265 1.0996 1.1111 1.1115 1.1028 1.4158 1.4211 1.0981 1.1165 1.1016 1.1191 1.1037 1.119 1.1017 1.1038 1.4129 1.0971 1.0955 1.4132 1.0946 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 8 6 6 11 14 6 6 6 7 7 8 3 3 3 5 5 9 1 1 1 5 5 19 2 2 2 5 5 21 6 6 13 1 1 1 2 2 23 3 3 3 25 25 26 3 3 3 28 28 29 9 9 15 4 4 9 13 13 16 4 4 15 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 10 11 12 12 16 7 8 17 8 17 17 5 9 18 9 18 18 5 19 20 19 20 20 5 21 22 21 22 22 13 14 14 2 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 9 32 32 16 33 33 15 34 34 109.7403 109.5397 111.6614 114.0031 110.0625 117.4108 114.7062 112.4889 108.235 107.9142 107.216 105.7866 111.5907 110.4984 109.9624 112.0667 105.4198 107.0718 109.2861 105.8886 109.1632 112.4719 110.7826 109.0932 109.6172 109.3162 105.4076 110.9446 112.0901 109.2941 121.199 121.5769 117.2149 112.726 106.8209 109.2367 106.6231 109.0764 112.3778 110.5639 112.7438 109.2026 108.0578 107.9436 108.1889 113.1916 111.489 108.485 108.2655 107.8297 107.3589 119.6916 119.9603 120.3466 124.0558 116.2119 119.7069 118.6167 121.1587 120.2238 122.9968 115.8918 121.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 10 10 10 7 7 7 10 10 10 8 8 8 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 16 16 14 14 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 3 3 5 5 18 18 6 6 14 14 6 6 13 13 9 9 31 31 13 13 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 7 7 7 10 10 10 8 8 8 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 14 14 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 19 20 2 23 24 5 21 22 1 23 24 5 9 18 5 9 18 25 26 27 25 26 27 28 29 30 28 29 30 9 32 15 34 3 9 18 3 9 18 3 9 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 13 14 13 14 13 14 15 31 15 31 4 32 4 32 16 33 16 33 4 34 4 -59.0263 179.5981 62.2776 60.923 177.7078 -60.5065 58.6642 -63.1428 179.4845 -60.6462 -177.5484 60.8743 175.2236 -59.3754 58.6098 49.7092 175.1102 -66.9047 57.8063 -63.2749 176.4326 -174.5305 64.3883 -55.9042 56.4379 -65.9137 176.0715 -69.9173 167.7311 49.7163 -0.1737 177.9797 -0.8001 179.6678 57.7834 -66.744 177.1257 -178.3736 57.099 -59.0313 -61.8602 173.6125 57.4822 -175.8369 -58.5387 63.8461 57.919 175.2172 -62.398 -55.6276 61.6706 -175.9446 174.4959 -64.6782 57.8127 -57.9694 62.8565 -174.6526 56.5274 177.3533 -60.1558 137.8004 -43.3393 -97.0682 81.7921 18.0586 -163.0811 177.8718 -2.583 -1.0364 178.5088 -177.8211 4.0862 1.0827 -177.0099 0.1643 179.8484 -179.3792 0.3049 0.8062 -179.6854 -178.8809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:11,12,15,13,16,14,7,8,10,9,5,6,4,3,1,2/E:(1,2)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,13.2/rA:34OONN2CCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s5;s6;s1s2;s3;s3;s9;s4s9;s13;s4s15;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376067 0.000000 4.274702 4.870101 0.000000 5.503926 6.021862 4.151116 0.000000 2.424045 2.424676 2.446049 4.543070 0.000000 3.775020 3.775752 1.468091 3.768471 1.522448 0.000000 1.428049 2.825155 2.965354 4.313377 1.530906 2.524936 0.000000 2.824876 1.428033 3.810260 4.989516 1.531001 2.525529 2.500525 0.000000 4.309013 4.309307 2.465085 2.390848 2.522794 1.518811 3.024755 3.025475 0.000000 1.426638 1.426708 5.068206 5.779105 2.788610 4.182439 2.349304 2.349613 4.523856 0.000000 5.690185 6.130842 1.460484 4.205591 3.746193 2.402505 4.329464 4.921450 2.882556 6.409884 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1.17433 0.81393 0.75935 0.54800 0.82758 0.84919 0.94913 0.17004 0.18983 0.23452 1.17434 0.81409 0.75610 0.49451 0.85562 0.86127 0.92636 0.10133 0.18619 0.03204 1.17438 0.81414 0.76845 0.49241 0.87093 0.84204 0.89483 0.18913 0.17489 0.16455 0.51838 0.19197 0.52119 0.26414 0.51869 0.22206 0.52218 0.25388 0.52345 0.24949 0.52124 0.24567 0.52112 0.24242 0.52194 0.29513 0.51705 0.22034 0.51751 0.28785 0.51638 0.25278 0.51775 0.27776 0.51880 0.23013 0.51569 0.25488 0.52105 0.21438 0.51873 0.17565 0.51850 0.24244 0.52196 0.22882 -1.4490 0.9314 -3.1551 3.5947 -108.7837 -86.4314 -100.2807 3.4383 6.7397 0.0370 -10.2851 12.0672 -1.7821 3.4383 6.7397 0.0370 -34.9485 -6.9363 -16.3839 -6.3784 -14.5548 -11.7697 -2.7006 -2.3875 5.2880 -17.1140 -2582.5981 -1560.8282 -592.6563 45.5115 56.6212 14.5190 6.7261 13.5167 27.8629 -606.0220 -594.0443 -379.3161 -9.7456 30.7875 14.6588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:11,12,15,13,16,14,7,8,10,9,5,6,4,3,1,2/E:(1,2)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,13.2/rA:34OONN2CCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s5;s6;s1s2;s3;s3;s9;s4s9;s13;s4s15;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427068 0.000000 4.395903 5.000048 0.000000 5.721272 6.082118 4.290322 0.000000 2.468936 2.473802 2.529277 4.575051 0.000000 3.892836 3.874109 1.495290 3.855411 1.562614 0.000000 1.481066 2.877583 3.071691 4.447070 1.545863 2.617388 0.000000 2.871015 1.478637 3.907868 4.917736 1.548019 2.586242 2.501642 0.000000 4.536926 4.444458 2.487639 2.461187 2.566827 1.532256 3.188516 3.051347 0.000000 1.455567 1.459605 5.220037 5.949142 2.848692 4.328038 2.401770 2.400104 4.763283 0.000000 5.854991 6.288007 1.483955 4.431539 3.855031 2.464981 4.480923 5.048614 2.932530 6.608787 0.000000 4.440874 5.171079 1.481680 5.723974 2.923130 2.496751 3.456807 4.376915 3.834608 5.415938 2.430233 0.000000 5.501306 4.827755 3.704212 2.836209 3.483250 2.568967 4.319161 3.389608 1.415750 5.393485 3.857446 4.975217 0.000000 4.718587 5.184810 2.966662 1.365478 3.355850 2.578339 3.326408 3.978792 1.421111 5.117329 3.339755 4.376856 2.421599 0.000000 6.401496 5.791091 4.849064 2.443737 4.685158 3.860553 5.248558 4.460126 2.445894 6.200524 4.847634 6.220509 1.412931 2.765864 0.000000 6.455075 6.319234 5.043230 1.367442 5.091081 4.322405 5.257733 5.086991 2.791068 6.412455 5.052245 6.491820 2.430266 2.335303 1.413200 0.000000 2.642661 2.634033 2.775842 5.616931 1.106009 2.178674 2.150589 2.133355 3.500962 3.144980 4.120325 2.579872 4.371353 4.343738 5.660338 6.143168 0.000000 4.621952 4.084394 2.157527 4.602675 2.155628 1.126463 3.533966 2.765841 2.151777 4.864365 2.719432 2.827026 2.624383 3.452090 4.028771 4.799819 2.435671 0.000000 2.072322 3.863519 2.777871 4.715235 2.213238 2.898747 1.099646 3.485727 3.598763 3.326166 4.178239 2.971737 4.902832 3.531217 5.836030 5.712873 2.527863 3.882298 0.000000 2.123298 3.279958 3.493734 3.618834 2.200692 2.918741 1.111074 2.769321 2.914896 2.665372 4.725549 4.228429 3.970737 2.717913 4.643041 4.454874 3.086397 3.911560 1.800837 0.000000 3.283633 2.123469 4.267590 4.199021 2.204985 2.889148 2.776408 1.111512 2.757924 2.671805 5.280267 5.030282 2.892447 3.506328 3.694703 4.244063 3.076227 3.209523 3.813352 2.579838 0.000000 3.854271 2.066162 4.229932 5.479673 2.212815 2.848301 3.485088 1.102806 3.389441 3.324755 5.185776 4.622382 3.400683 4.566507 4.557255 5.445740 2.493701 2.568348 4.371296 3.810166 1.806012 0.000000 2.061451 2.062357 6.174177 7.005808 3.819629 5.347127 3.338497 3.335247 5.856056 1.098104 7.596970 6.201604 6.458188 6.197981 7.251323 7.464889 3.903851 5.824222 4.121068 3.662391 3.666683 4.115885 0.000000 2.106232 2.107687 5.480459 5.353068 3.239482 4.508235 2.647087 2.646118 4.573375 1.116529 6.777886 5.942529 5.099454 4.740610 5.677766 5.759670 3.837887 5.132210 3.629352 2.421342 2.428963 3.632825 1.840115 0.000000 6.170925 6.543222 2.136334 3.595113 4.188052 2.708835 4.716839 5.208303 2.547210 6.816426 1.101563 3.393960 3.335206 2.727035 4.079245 4.157465 4.697208 3.054731 4.525881 4.703112 5.207534 5.386721 7.863517 6.806337 0.000000 6.425044 6.508729 2.176811 5.157077 4.208363 2.792869 5.132256 5.238574 3.386841 7.051407 1.119075 2.764130 3.995208 4.115764 5.074222 5.542376 4.326163 2.571304 4.950706 5.462561 5.562653 5.138369 8.016961 7.292569 1.797221 0.000000 6.391316 7.115052 2.120762 5.081065 4.647087 3.415208 5.056568 5.969314 3.908516 7.311388 1.103685 2.635185 4.905829 4.050008 5.804218 5.844601 4.802391 3.741409 4.530443 5.341819 6.235364 6.171030 8.256970 7.516935 1.783445 1.800425 0.000000 4.973720 5.249758 2.180197 6.379475 3.225307 2.788239 4.124636 4.459847 4.231098 5.762458 2.815665 1.118958 5.140841 5.048253 6.479731 6.968089 2.657783 2.659883 3.845730 4.948291 5.238480 4.442994 6.500560 6.377991 3.832724 2.688987 3.142818 0.000000 3.596882 4.618438 2.145959 5.997293 2.639058 2.826929 2.871607 4.106873 4.188104 4.692851 3.394014 1.101723 5.389154 4.640271 6.622803 6.834423 2.123598 3.310210 2.316418 3.811278 4.839224 4.512910 5.373769 5.326543 4.242349 3.815958 3.594952 1.799616 0.000000 5.245329 6.219186 2.109703 6.218310 3.961898 3.430487 4.269765 5.450792 4.596974 6.348771 2.575040 1.103807 5.777735 4.927767 6.940029 7.085872 3.641858 3.783850 3.568812 4.980190 6.051907 5.720800 7.102163 6.855248 3.583214 2.984106 2.293583 1.796332 1.777030 0.000000 5.810642 4.740422 4.026918 3.933176 3.621289 2.781229 4.756877 3.315029 2.181556 5.579323 4.159010 5.096269 1.097059 3.425299 2.183161 3.431499 4.322631 2.382922 5.396940 4.604852 3.031660 2.970093 6.585427 5.427207 3.830997 4.011585 5.256554 5.022039 5.542334 5.969424 0.000000 4.420466 5.387401 2.702456 2.094272 3.402961 2.790014 3.013204 4.342527 2.182331 5.108210 3.234337 3.979345 3.420932 1.095467 3.860412 3.311936 4.274330 3.826349 2.900118 2.501514 4.041736 5.053886 6.137915 4.828076 2.813873 4.203261 3.700811 4.838632 4.146295 4.378711 4.342630 0.000000 7.272767 6.385559 5.809395 3.422998 5.539353 4.755141 6.205255 5.102520 3.446624 6.916347 5.722540 7.137329 2.189727 3.859816 1.094582 2.180037 6.468382 4.737264 6.857014 5.614045 4.317729 5.032601 7.923550 6.368384 4.956228 5.801524 6.698397 7.287670 7.565752 7.880528 2.533570 4.953850 0.000000 7.348495 7.218975 6.095949 2.092843 6.141565 5.417164 6.211943 6.055949 3.886429 7.245129 6.031830 7.554310 3.435415 3.309948 2.190630 1.095994 7.208332 5.882734 6.662097 5.326685 5.136736 6.416677 8.261509 6.489571 5.073703 6.524982 6.761819 8.051270 7.890705 8.106963 4.356057 4.180263 2.530498 0.000000 0.6553858 0.4181514 0.3145055 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8216 LenP2D= 27470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.12D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.784523375276 -726.861300516931 -0.076777141655 -726.986366336749 -0.125065819818 -726.989837006562 -0.003470669814 -726.994318430816 -0.004481424254 -726.994540762507 -0.000222331691 -726.994571262875 -0.000030500368 -726.994573958627 -0.000002695752 -726.994455094916 0.000118863711 -726.994455517886 -0.000000422970 -726.994455354225 0.000000163661 -726.994455674996 -0.000000320771 -726.994455679055 -0.000000004059 -726.994455679482 -0.000000000427 -726.994455679568 -0.000000000086 -726.994455679566 0.000000000002 -726.994455680 16 7.247773264272e+02 -4.064221894820e+03 1.427789306828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70085783e-01 3.66453198e-01 -1.24132741e+00 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 8 8 7 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 1 1 0.029328474 0.000454681 0.012549173 0.028582156 -0.006079395 -0.013046754 -0.003271122 -0.000283653 0.007795450 -0.007118279 -0.003048014 0.010460294 0.000572768 -0.012424241 -0.000259802 -0.001430208 0.000357911 0.004391743 -0.008527566 0.007543793 0.003786021 -0.012652039 0.000567522 -0.004103914 0.033955303 0.029251906 -0.015359979 0.014695365 -0.011031024 0.006325895 -0.007311002 0.015096994 0.007009851 0.003334870 0.015580832 0.013211102 -0.007135167 -0.012936888 -0.020635081 -0.013812974 -0.003975628 0.035887607 -0.002208638 -0.008691911 -0.013659986 -0.016023160 -0.009467211 0.013975071 0.000394588 0.006587401 0.000023240 0.000216514 0.000443744 -0.016147717 -0.000196951 0.004502894 0.001473511 -0.013219560 -0.004424039 -0.001050357 -0.013135104 -0.004223744 0.003044881 0.002313888 0.000895961 -0.005737221 0.005501604 0.002309831 -0.001018157 -0.014726225 -0.005995476 0.001898722 -0.000696499 -0.008725553 0.001236557 -0.002659605 0.002392091 -0.014035541 0.002026751 0.005296353 0.002225363 0.004008426 0.000527988 -0.013245245 0.004513144 -0.005129387 0.000078199 -0.004827727 0.004284748 0.001351044 0.003665454 0.002336987 -0.006126918 0.005570085 0.008234981 -0.000356072 -0.003483766 -0.005008775 -0.003604938 -0.006243799 -0.005221682 0.001663961 0.035887607 0.010405805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.015726948774 -727.015747346754 -0.000020397979 -727.015747199174 0.000000147580 -727.015747630833 -0.000000431659 -727.015747664845 -0.000000034011 -727.015747669086 -0.000000004241 -727.015747669390 -0.000000000304 -727.015747669371 0.000000000019 -727.015747669377 -0.000000000006 -727.015747669 9 7.234886004060e+02 -4.007944230069e+03 1.400535336918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 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 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 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6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85931 0.95100 0.90125 1.06452 1.09090 1.24700 0.29413 0.26067 0.42506 1.13243 0.85930 0.95132 0.90122 1.05900 1.30238 1.04004 0.28415 0.46200 0.23511 1.15942 0.83086 0.82924 0.77919 0.89986 0.89693 1.20272 0.02892 0.11165 0.39482 1.15981 0.83027 0.89220 0.75983 0.89599 0.86717 1.14464 0.10094 0.09149 0.26377 1.17429 0.81404 0.72298 0.58153 0.88139 0.87990 0.87072 0.11697 0.07486 0.00892 1.17438 0.81396 0.72186 0.68144 0.87593 0.81321 0.89541 0.03980 0.01608 0.14804 1.17440 0.81408 0.74030 0.64348 0.73571 0.93943 0.91092 0.08103 0.22779 0.12139 1.17441 0.81407 0.73910 0.65199 0.74137 0.89327 0.94908 0.07295 0.13110 0.22076 1.17439 0.81390 0.75383 0.41632 0.84111 0.83035 0.91400 0.01429 0.04776 -0.23625 1.17454 0.81411 0.76716 0.57137 1.00440 0.80196 0.71263 0.21800 0.09120 0.07063 1.17429 0.81429 0.73310 0.70094 0.83773 0.91580 0.92440 0.12401 0.19706 0.20961 1.17428 0.81431 0.73304 0.70018 0.86422 0.88215 0.93338 0.14313 0.17385 0.22631 1.17441 0.81404 0.75588 0.54042 0.84368 0.82829 0.93611 0.12237 0.13893 0.21319 1.17441 0.81399 0.75942 0.56677 0.81915 0.82623 0.94050 0.16871 0.18037 0.21778 1.17440 0.81414 0.75666 0.50838 0.84759 0.83876 0.92587 0.12196 0.17771 0.01971 1.17444 0.81418 0.76838 0.50946 0.85766 0.83068 0.88954 0.17906 0.18015 0.15289 0.51403 0.21602 0.51080 0.29671 0.51606 0.23115 0.51397 0.26872 0.51280 0.27739 0.51679 0.25534 0.51789 0.24933 0.51365 0.30163 0.51348 0.23401 0.50870 0.30106 0.51329 0.26213 0.50882 0.29473 0.51608 0.23697 0.51263 0.26475 0.51508 0.23885 0.51403 0.20541 0.51353 0.25484 0.51600 0.23996 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N 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 H H -0.226271 -0.226949 -0.133614 -0.006132 -0.125594 -0.180121 -0.388542 -0.388112 0.430294 -0.226001 -0.631239 -0.644857 -0.367324 -0.467312 -0.185181 -0.356446 0.269956 0.192495 0.252791 0.217313 0.209813 0.227876 0.232779 0.184725 0.252505 0.190238 0.224582 0.196452 0.246951 0.222622 0.246073 0.280552 0.231632 0.244046 0.00000 -6.65425202e-01 3.85834113e-01 -1.16421209e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6913 0.9807 -2.9591 3.5467 -107.7430 -87.8445 -100.2222 3.0895 7.7898 -0.1066 -9.1398 10.7587 -1.6189 3.0895 7.7898 -0.1066 -40.4093 -0.6476 -15.7187 -7.1614 -20.4664 -11.8311 -4.6280 -0.7810 7.5875 -19.5595 -2752.6487 -1615.6204 -608.1146 41.2475 21.4538 12.9129 12.4582 -16.7225 36.0570 -650.1432 -631.5623 -391.7196 -8.1138 22.0000 11.0406 0 -727.0157477 5.739E-9 2.345E-5 -6.7952121,7.9988493,-1.2036372,2.2969513,5.791558,-0.0792447 C01 [X(C12H18N2O2)] -0.6654252 0.3858341 -1.1642121 @ 0.000003404 -0.000058632 -0.000011094 -0.000030859 0.000012412 0.000068643 -0.000069924 0.000011739 0.000008055 -0.000024954 -0.000033025 0.000030316 -0.000007263 -0.000023839 0.000018832 0.000011586 -0.000013936 -0.000001206 -0.000024052 0.000030264 0.000013209 0.000045415 -0.000056769 -0.000016195 0.000041021 0.000061712 0.000018662 0.000077921 0.000057076 -0.000026976 0.000000934 -0.000008729 0.000016991 0.000025676 0.000035034 0.000026414 -0.000025875 -0.000019799 0.000003511 -0.000014801 0.000019310 -0.000012125 -0.000004396 0.000004551 0.000004294 0.000003646 -0.000017645 -0.000021373 0.000001040 0.000005293 -0.000007194 -0.000012842 0.000015979 -0.000006893 -0.000013694 0.000004508 -0.000016892 -0.000010055 0.000005129 -0.000005472 0.000016056 0.000011491 0.000015120 -0.000002456 0.000022707 0.000000420 0.000009456 -0.000009883 0.000013180 -0.000028710 -0.000014375 0.000014235 0.000001391 -0.000023381 -0.000019172 -0.000003706 0.000000094 -0.000023304 0.000009274 0.000001453 -0.000006183 0.000008297 0.000003369 -0.000029094 0.000004479 -0.000009307 -0.000022294 -0.000014021 -0.000005425 -0.000004849 -0.000008387 -0.000003293 -0.000008784 0.000031141 0.000004648 -0.000003992 0.000015154 -0.000010811 -0.000003667 -0.000009894 0.000002076 -0.000005126 204.1405999999999 AuxInfo=1/0/N:11,12,15,13,16,14,7,8,10,9,5,6,4,3,1,2/E:(1,2)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,13.2/rA:34OONN2CCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s5;s6;s1s2;s3;s3;s9;s4s9;s13;s4s15;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000071980 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:11,12,15,13,16,14,7,8,10,9,5,6,4,3,1,2/E:(1,2)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,13.2/rA:34OONN2CCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s5;s6;s1s2;s3;s3;s9;s4s9;s13;s4s15;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32035.inp" -scrdir="/scratch/" chk=000071980-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071980 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 16 16 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000043 0.017844 0.006206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.771294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.9045316496 196 456 196 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:11,12,15,13,16,14,7,8,10,9,5,6,4,3,1,2/E:(1,2)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,13.2/rA:34OONN2CCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s5;s6;s1s2;s3;s3;s9;s4s9;s13;s4s15;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427068 0.000000 4.395904 5.000047 0.000000 5.721273 6.082118 4.290323 0.000000 2.468936 2.473802 2.529277 4.575052 0.000000 3.892836 3.874108 1.495290 3.855411 1.562615 0.000000 1.481066 2.877583 3.071691 4.447070 1.545863 2.617387 0.000000 2.871016 1.478636 3.907869 4.917736 1.548020 2.586243 2.501642 0.000000 4.536926 4.444458 2.487640 2.461188 2.566827 1.532256 3.188516 3.051347 0.000000 1.455567 1.459605 5.220037 5.949142 2.848692 4.328037 2.401770 2.400103 4.763282 0.000000 5.854991 6.288007 1.483955 4.431539 3.855031 2.464981 4.480923 5.048614 2.932530 6.608787 0.000000 4.440874 5.171078 1.481679 5.723974 2.923129 2.496751 3.456807 4.376915 3.834607 5.415937 2.430233 0.000000 5.501307 4.827755 3.704212 2.836210 3.483251 2.568968 4.319161 3.389609 1.415750 5.393485 3.857446 4.975217 0.000000 4.718588 5.184810 2.966663 1.365478 3.355851 2.578339 3.326409 3.978793 1.421112 5.117329 3.339755 4.376856 2.421599 0.000000 6.401497 5.791090 4.849063 2.443737 4.685158 3.860552 5.248558 4.460126 2.445894 6.200524 4.847634 6.220509 1.412930 2.765864 0.000000 6.455076 6.319233 5.043230 1.367443 5.091082 4.322406 5.257733 5.086991 2.791068 6.412455 5.052246 6.491820 2.430266 2.335303 1.413201 0.000000 2.642661 2.634032 2.775842 5.616932 1.106008 2.178674 2.150588 2.133355 3.500962 3.144979 4.120325 2.579872 4.371353 4.343738 5.660337 6.143168 0.000000 4.621953 4.084394 2.157527 4.602675 2.155628 1.126463 3.533966 2.765841 2.151777 4.864364 2.719433 2.827026 2.624383 3.452090 4.028770 4.799819 2.435671 0.000000 2.072322 3.863518 2.777871 4.715236 2.213237 2.898747 1.099645 3.485727 3.598763 3.326165 4.178240 2.971737 4.902833 3.531218 5.836030 5.712874 2.527862 3.882298 0.000000 2.123298 3.279957 3.493735 3.618835 2.200692 2.918741 1.111074 2.769320 2.914896 2.665372 4.725549 4.228429 3.970738 2.717914 4.643041 4.454874 3.086396 3.911560 1.800837 0.000000 3.283634 2.123468 4.267590 4.199022 2.204985 2.889149 2.776408 1.111512 2.757924 2.671805 5.280267 5.030282 2.892448 3.506329 3.694703 4.244064 3.076226 3.209524 3.813352 2.579838 0.000000 3.854272 2.066161 4.229932 5.479673 2.212816 2.848301 3.485088 1.102806 3.389441 3.324754 5.185776 4.622382 3.400684 4.566508 4.557255 5.445740 2.493701 2.568348 4.371296 3.810166 1.806012 0.000000 2.061451 2.062358 6.174178 7.005809 3.819629 5.347127 3.338498 3.335247 5.856056 1.098104 7.596971 6.201604 6.458188 6.197981 7.251322 7.464889 3.903851 5.824223 4.121068 3.662391 3.666683 4.115884 0.000000 2.106233 2.107687 5.480460 5.353068 3.239482 4.508235 2.647087 2.646117 4.573375 1.116530 6.777886 5.942528 5.099454 4.740610 5.677765 5.759670 3.837887 5.132210 3.629352 2.421342 2.428962 3.632824 1.840115 0.000000 6.170925 6.543222 2.136334 3.595114 4.188052 2.708835 4.716839 5.208304 2.547210 6.816426 1.101562 3.393960 3.335206 2.727036 4.079245 4.157466 4.697208 3.054731 4.525881 4.703113 5.207534 5.386722 7.863517 6.806337 0.000000 6.425044 6.508729 2.176811 5.157077 4.208363 2.792869 5.132256 5.238575 3.386841 7.051407 1.119075 2.764130 3.995209 4.115764 5.074222 5.542377 4.326163 2.571305 4.950706 5.462562 5.562653 5.138369 8.016961 7.292569 1.797221 0.000000 6.391316 7.115051 2.120761 5.081066 4.647087 3.415208 5.056567 5.969314 3.908516 7.311387 1.103685 2.635185 4.905829 4.050009 5.804218 5.844602 4.802390 3.741409 4.530443 5.341819 6.235364 6.171030 8.256970 7.516934 1.783445 1.800424 0.000000 4.973720 5.249757 2.180196 6.379475 3.225306 2.788239 4.124636 4.459847 4.231098 5.762458 2.815665 1.118958 5.140841 5.048253 6.479731 6.968089 2.657783 2.659884 3.845730 4.948291 5.238479 4.442994 6.500560 6.377991 3.832724 2.688987 3.142817 0.000000 3.596882 4.618438 2.145959 5.997293 2.639058 2.826929 2.871607 4.106873 4.188104 4.692851 3.394014 1.101722 5.389155 4.640271 6.622802 6.834424 2.123598 3.310211 2.316418 3.811278 4.839224 4.512910 5.373770 5.326544 4.242349 3.815957 3.594951 1.799616 0.000000 5.245329 6.219185 2.109703 6.218311 3.961897 3.430487 4.269765 5.450792 4.596974 6.348770 2.575040 1.103807 5.777736 4.927767 6.940029 7.085872 3.641858 3.783850 3.568812 4.980190 6.051907 5.720800 7.102163 6.855248 3.583214 2.984106 2.293583 1.796332 1.777030 0.000000 5.810642 4.740421 4.026917 3.933177 3.621290 2.781229 4.756877 3.315029 2.181556 5.579323 4.159009 5.096268 1.097060 3.425299 2.183161 3.431500 4.322631 2.382921 5.396940 4.604852 3.031661 2.970093 6.585427 5.427207 3.830997 4.011586 5.256554 5.022038 5.542334 5.969424 0.000000 4.420466 5.387400 2.702457 2.094273 3.402961 2.790014 3.013204 4.342527 2.182332 5.108210 3.234337 3.979344 3.420932 1.095467 3.860412 3.311937 4.274330 3.826349 2.900118 2.501514 4.041736 5.053886 6.137916 4.828076 2.813873 4.203261 3.700811 4.838631 4.146294 4.378710 4.342631 0.000000 7.272767 6.385559 5.809394 3.422998 5.539353 4.755140 6.205254 5.102520 3.446623 6.916347 5.722539 7.137328 2.189726 3.859815 1.094582 2.180037 6.468382 4.737263 6.857014 5.614045 4.317729 5.032600 7.923549 6.368383 4.956228 5.801524 6.698396 7.287669 7.565752 7.880527 2.533570 4.953850 0.000000 7.348496 7.218974 6.095950 2.092843 6.141566 5.417164 6.211943 6.055949 3.886428 7.245129 6.031831 7.554310 3.435415 3.309947 2.190631 1.095994 7.208332 5.882734 6.662098 5.326685 5.136737 6.416677 8.261509 6.489571 5.073704 6.524982 6.761820 8.051270 7.890706 8.106964 4.356058 4.180263 2.530498 0.000000 C12H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:11,12,15,13,16,14,7,8,10,9,5,6,4,3,1,2/E:(1,2)(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,13.2/rA:34OONN2CCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s5;s2s5;s6;s1s2;s3;s3;s9;s4s9;s13;s4s15;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6553858 0.4181514 0.3145055 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= 8778 NPrTT= 44346 LenC2= 8216 LenP2D= 27470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.12D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.827678415110 -726.896327333478 -0.068648918368 -727.006486294471 -0.110158960993 -727.010693322111 -0.004207027640 -727.015686661901 -0.004993339790 -727.015776377438 -0.000089715537 -727.015783064041 -0.000006686603 -727.015784679842 -0.000001615801 -727.015744519640 0.000040160202 -727.015745028739 -0.000000509099 -727.015744896140 0.000000132600 -727.015745170633 -0.000000274493 -727.015745180922 -0.000000010289 -727.015745181377 -0.000000000455 -727.015745181394 -0.000000000017 -727.015745181411 -0.000000000017 -727.015745181 16 7.234885611729e+02 -4.007944089713e+03 1.400535251709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 4160749568 MDV= 3974242160 LenX= 3974242160 LenY= 3974203303 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203025. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.04D+02 6.45D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 5.49D+01 1.53D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 3.33D-01 6.81D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 9.50D-05 9.84D-04. 56 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 1.54D-08 1.11D-05. 4 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 8.45D-13 6.58D-08. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 3.47D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.871 -18.253 144.657 -0.462 -3.232 128.109 242.953 -50.109 231.513 -6.391 -12.402 266.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1663.900S Thu Jun 8 04:39:16 2017 -18.77059 -18.76912 -14.00511 -14.00504 -9.98605 -9.95357 -9.95064 -9.94476 -9.94242 -9.93853 -9.93226 -9.93161 -9.92609 -9.91921 -9.91754 -9.91600 -0.97199 -0.90957 -0.87073 -0.85058 -0.75559 -0.73123 -0.70359 -0.64957 -0.64373 -0.61675 -0.59770 -0.57959 -0.57076 -0.53859 -0.51427 -0.47295 -0.45980 -0.45581 -0.44331 -0.43467 -0.42634 -0.42114 -0.41559 -0.40434 -0.38642 -0.37224 -0.36965 -0.36362 -0.35926 -0.35416 -0.35186 -0.34635 -0.34089 -0.32954 -0.32583 -0.30219 -0.28493 -0.27227 -0.26304 -0.24422 -0.21880 -0.21422 -0.20620 -0.17681 -0.06962 -0.05978 0.04958 0.05081 0.06300 0.07055 0.07761 0.09130 0.09456 0.10089 0.10716 0.11550 0.11965 0.12420 0.12829 0.13410 0.13688 0.13971 0.14704 0.15370 0.15948 0.16326 0.16980 0.17490 0.17767 0.18491 0.19012 0.19820 0.20601 0.21126 0.21635 0.22346 0.22947 0.24488 0.24832 0.25600 0.27080 0.27535 0.28231 0.29306 0.29423 0.31159 0.31707 0.32137 0.32499 0.32936 0.34786 0.35391 0.35968 0.36521 0.36755 0.37331 0.37837 0.38096 0.39832 0.40395 0.40728 0.41607 0.42137 0.43903 0.44913 0.46246 0.49074 0.49679 0.52690 0.53634 0.54034 0.55974 0.56346 0.58205 0.58938 0.62514 0.63039 0.65214 0.66402 0.67645 0.70337 0.74213 0.77231 0.79256 0.81862 0.84248 0.85565 0.86590 0.86873 0.88513 0.90882 0.91315 0.91904 0.93879 0.94827 0.95840 0.97758 1.01964 1.02579 1.02771 1.05084 1.06710 1.06821 1.09923 1.11437 1.12153 1.13246 1.13689 1.16549 1.17439 1.18842 1.22321 1.22751 1.24422 1.27989 1.29085 1.32207 1.34832 1.40385 1.44765 1.52247 1.59775 1.73809 1.73849 22.34039 22.44829 22.50022 22.53261 22.54955 22.57992 22.59069 22.60887 22.64101 22.66350 22.67282 22.73064 31.52315 31.54616 41.52606 41.53275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N 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 H H -0.226294 -0.226992 -0.133639 -0.006112 -0.125583 -0.180180 -0.388578 -0.388087 0.430353 -0.225889 -0.631252 -0.644806 -0.367414 -0.467255 -0.185207 -0.356409 0.269967 0.192517 0.252808 0.217327 0.209778 0.227884 0.232756 0.184687 0.252497 0.190241 0.224593 0.196445 0.246951 0.222615 0.246081 0.280528 0.231641 0.244028 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 O O N N C C C C C C C C C C C C -0.226294 -0.226992 -0.133639 -0.006112 0.144385 0.012338 0.081557 0.049575 0.430353 0.191553 0.036078 0.021204 -0.121334 -0.186727 0.046434 -0.112380 0.00000 7.32230380e-01 3.69944653e-01 1.12883356e+00 1.53870984e+02 -1.82532218e+01 1.44657441e+02 -4.62035226e-01 -3.23198489e+00 1.28108868e+02 -3.3765 0.0005 0.0006 0.0007 12.4263 19.6620 46.3300 64.7904 80.6923 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 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|A|A|A|A|A|A 46.0609 64.7416 80.6756 95.6133 116.2083 130.9432 178.7225 224.8445 228.5340 243.0611 248.1581 284.4116 303.8211 336.8622 360.4073 389.0709 401.1930 440.8304 449.6463 469.1808 521.0165 566.4691 608.0201 635.1808 703.7345 730.8029 783.1870 814.5197 837.1851 860.2428 867.0736 908.6825 914.7423 936.5461 955.8063 958.3005 987.9884 991.9780 1008.2659 1018.1672 1033.1724 1034.4463 1044.3658 1090.5020 1105.4456 1107.7225 1115.0148 1139.2043 1167.0672 1178.3930 1183.7201 1200.7023 1217.6880 1235.8218 1248.0134 1268.5851 1273.4448 1296.9811 1304.4386 1322.1323 1329.9149 1346.4805 1355.0445 1374.0887 1383.3291 1414.6852 1422.0103 1446.8707 1449.3276 1452.0835 1458.0979 1466.2870 1470.8547 1476.8477 1480.9066 1490.3566 1556.6397 1583.6191 2784.3578 2862.3010 2875.0037 2900.4289 2951.6862 2961.4863 3025.0818 3040.3015 3041.9091 3074.9195 3094.3909 3101.0472 3109.4711 3119.2320 3131.1560 3133.2913 3141.2189 3163.6914 3.8722 4.7803 4.2886 3.0043 3.6837 3.3820 2.9915 1.3150 1.2412 3.6529 2.8139 2.6036 2.7285 3.1173 3.2441 2.6053 3.1277 4.1463 2.3133 2.9636 3.4400 4.3289 7.0017 4.7265 5.0549 1.8384 5.0849 2.0816 3.5641 4.5151 3.7962 1.5226 3.0682 1.3436 2.6510 2.2430 1.3973 3.1294 3.6027 3.0005 1.6330 2.3525 2.5603 1.2891 2.5209 2.2259 1.6741 1.5469 2.2860 1.0843 2.2057 1.5579 1.9054 1.6423 2.1346 1.1648 1.2200 1.6262 2.2146 1.4819 1.2346 1.3853 1.3311 1.3807 1.1683 1.9446 1.1594 1.0902 1.1912 2.0475 1.0993 1.0583 1.0619 1.0652 1.0531 1.0541 5.4699 5.9061 1.0799 1.0568 1.0568 1.0683 1.0658 1.0680 1.0822 1.0736 1.0735 1.0982 1.1001 1.1001 1.0953 1.0891 1.0967 1.0899 1.0918 1.0996 0.0048 0.0118 0.0164 0.0162 0.0293 0.0342 0.0563 0.0392 0.0382 0.1272 0.1021 0.1241 0.1484 0.2084 0.2483 0.2324 0.2966 0.4747 0.2756 0.3844 0.5502 0.8184 1.5251 1.1235 1.4750 0.5785 1.8376 0.8137 1.4718 1.9686 1.6816 0.7407 1.5126 0.6943 1.4269 1.2136 0.8036 1.8143 2.1579 1.8326 1.0270 1.4832 1.6453 0.9032 1.8150 1.6092 1.2263 1.1828 1.8345 0.8871 1.8209 1.3233 1.6646 1.4778 1.9589 1.1045 1.1657 1.6118 2.2202 1.5262 1.2865 1.4798 1.4400 1.5359 1.3172 2.2929 1.3814 1.3446 1.4743 2.5437 1.3771 1.3406 1.3535 1.3689 1.3608 1.3795 7.8092 8.7268 4.9326 5.1013 5.1466 5.2951 5.4710 5.5188 5.8347 5.8470 5.8526 6.1181 6.2061 6.2331 6.2397 6.2433 6.3351 6.3046 6.3474 6.4847 1.5522 0.5890 1.6175 1.6949 0.7933 0.5529 2.3604 0.5549 0.3364 0.2498 0.8725 1.3872 0.6475 8.7198 1.3287 7.8695 2.5033 8.6329 4.6607 0.6475 1.1974 0.8843 2.3858 4.1680 7.5539 47.5602 6.4966 19.3745 41.0640 65.1697 16.9351 2.2266 21.4314 0.4223 25.2052 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