Gaussian 09 GINC-KIMIK2022 CBGUSER 000239307 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.04779999999988 0 1 AuxInfo=1/0/N:7,8,9,10,13,15,12,5,11,16,14,6,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2/rA:32ClClNN2CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s5;s3;s3;s4;s11;s11;s1s12;s13;s2s14s15;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21023.inp" -scrdir="/scratch/" chk=000239307.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 000239307 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 35 35 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 34.9688527 34.9688527 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 3 3 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 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 1 2 3 3 3 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 14 16 6 9 10 6 11 6 7 8 17 18 19 20 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 16 32 1.7194 1.7143 1.4301 1.4857 1.4884 1.2981 1.4074 1.5429 1.5305 1.5296 1.1239 1.0957 1.0943 1.1003 1.0946 1.096 1.1006 1.1048 1.102 1.1028 1.1034 1.1013 1.1062 1.4124 1.4153 1.3924 1.0889 1.3915 1.0893 1.3985 1.4005 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 6 6 6 6 7 7 8 3 3 4 5 5 5 18 18 19 5 5 5 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 4 4 12 11 11 14 11 11 15 1 1 12 13 13 16 2 2 14 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 11 7 8 17 8 17 17 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 12 16 16 16 32 32 14 15 15 118.3626 117.2925 111.9522 131.2407 108.8825 110.4271 109.0438 111.8918 108.7889 107.7505 128.2824 115.1661 116.2577 111.1486 112.0787 111.0542 107.8904 107.0484 107.3913 111.2681 111.4823 111.3633 108.0708 107.5627 106.8834 109.5733 113.9813 109.7881 108.8203 106.3353 108.0516 109.2888 113.2504 110.2034 108.4472 106.8225 108.6127 119.8908 119.6759 119.9956 118.8944 120.3505 120.7371 120.1336 119.4555 120.3981 119.2166 119.6791 121.1028 119.7822 120.4403 119.7775 120.2387 119.6725 120.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 6 6 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 4 4 13 13 4 4 12 12 11 11 30 30 11 11 31 31 1 1 12 12 13 13 32 32 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 5 4 5 24 25 26 24 25 26 27 28 29 27 28 29 3 5 12 13 3 4 3 4 3 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 14 30 14 30 15 31 15 31 1 16 1 16 16 32 16 32 2 15 2 15 2 14 2 14 -7.0885 179.4288 -146.2535 40.2637 59.4357 -62.7658 175.8696 -159.3577 78.4407 -42.9238 -166.2333 72.7528 -49.1353 52.1098 -68.9041 169.2077 8.3813 -178.1962 88.3497 -99.242 -112.1951 73.5065 124.5826 -49.7159 6.3712 -167.9273 179.3107 58.4896 -61.6274 -58.3472 -179.1684 60.7146 60.5846 -60.2366 179.6464 -178.5403 -57.8166 61.4632 60.004 -179.2723 -59.9925 -59.5402 61.1835 -179.5367 172.2455 -6.2218 -0.1383 -178.6056 -172.2327 6.4672 0.1675 178.8675 179.905 0.349 -1.6338 178.8102 -0.4002 179.56 -179.0878 0.8725 -0.0138 179.8589 179.5401 -0.5872 -179.5195 0.6071 0.52 -179.3535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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= 9316 NPrTT= 45532 LenC2= 8256 LenP2D= 26484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.30D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00270 0.00370 0.00380 0.00456 0.00748 0.01193 0.01910 0.01967 0.02048 0.02060 0.02088 0.02099 0.02117 0.02130 0.02150 0.02164 0.03142 0.04438 0.04924 0.05426 0.05583 0.05588 0.05685 0.05692 0.06717 0.06891 0.07043 0.07367 0.07515 0.14952 0.15474 0.15785 0.15875 0.15990 0.15996 0.16003 0.16011 0.16017 0.16035 0.16059 0.16087 0.16205 0.16288 0.16577 0.16993 0.18389 0.19989 0.21473 0.23470 0.23835 0.24553 0.24742 0.24994 0.25050 0.25564 0.28212 0.29351 0.29750 0.30113 0.31343 0.32424 0.32926 0.33228 0.33292 0.33348 0.33500 0.33574 0.33670 0.33701 0.33940 0.33993 0.34154 0.34257 0.34299 0.34605 0.34806 0.34934 0.35333 0.36106 0.41219 0.41676 0.43618 0.44737 0.45828 0.46456 0.48302 0.52638 0.57169 0.76111 RFO step: Lambda=-2.43784649D-07. 1 2 3 0.00245021 0.00000293 0.00000000 0.00000198 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.44099 3.42947 2.64470 2.78801 2.79023 2.49078 2.64603 2.91255 2.93533 2.92482 2.08959 2.08857 2.09133 2.08714 2.08977 2.08786 2.08260 2.07965 2.09321 2.08950 2.09615 2.08891 2.07853 2.70335 2.69750 2.65677 2.06773 2.65778 2.06702 2.66454 2.66993 2.06778 2.12847 2.15083 2.00073 2.26043 1.91294 1.93120 1.90634 1.92966 1.90326 1.87984 2.19877 2.05033 2.03359 1.92732 1.96119 1.91259 1.88482 1.89275 1.88339 1.91889 1.94223 1.91955 1.89266 1.90801 1.88175 1.92500 1.96539 1.89928 1.88408 1.89200 1.89661 1.95898 1.89798 1.94482 1.88501 1.90087 1.87329 2.13467 2.08333 2.05877 2.10210 2.09503 2.08574 2.11079 2.06978 2.10258 2.05968 2.11095 2.11255 2.10343 2.10161 2.07811 2.12672 2.07800 2.07843 0.31193 -2.79456 -2.91961 0.25709 0.36455 -1.74134 2.43790 -2.69429 1.48300 -0.62095 -1.65665 2.54204 0.48064 1.40100 -0.68349 -2.74489 0.39618 -2.78022 0.77700 -2.48860 -1.76440 1.40894 2.38628 -0.72357 0.31977 -2.79008 -3.13148 1.04608 -1.04758 -0.99805 -3.10368 1.08585 1.06564 -1.03998 -3.13364 3.12464 -1.06128 1.02278 1.00195 3.09922 -1.09991 -1.07598 1.02128 3.10534 3.03032 -0.08400 0.01106 -3.10325 -3.04732 0.08563 -0.02436 3.10859 -3.13587 0.00889 -0.02141 3.12335 0.01787 -3.13255 -3.11492 0.01785 -0.00416 3.12904 3.13417 -0.01582 3.13590 0.00247 0.00302 -3.13041 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00011 -0.00002 0.00003 -0.00003 0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00004 -0.00001 -0.00006 0.00002 0.00003 -0.00002 -0.00007 -0.00002 -0.00002 -0.00001 -0.00004 -0.00006 -0.00001 -0.00008 -0.00005 0.00012 0.00010 -0.00003 0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00006 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00004 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00012 0.00004 0.00023 0.00021 -0.00016 -0.00017 0.00007 0.00019 -0.00004 -0.00006 -0.00002 0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00009 -0.00006 -0.00010 -0.00006 -0.00006 0.00001 0.00000 -0.00001 -0.00006 0.00004 0.00000 -0.00005 0.00020 -0.00011 0.00004 -0.00017 0.00009 0.00006 0.00033 -0.00026 0.00024 0.00011 0.00001 -0.00006 -0.00004 -0.00012 -0.00014 0.00025 -0.00002 -0.00010 0.00001 0.00000 0.00010 0.00003 0.00003 -0.00003 0.00013 -0.00009 -0.00007 0.00002 -0.00022 0.00000 -0.00014 0.00008 0.00010 0.00020 -0.00025 0.00000 -0.00014 0.00018 -0.00003 0.00028 -0.00005 0.00016 -0.00007 0.00020 -0.00006 -0.00015 -0.00011 0.00020 -0.00009 0.00011 0.00003 -0.00014 0.00022 -0.00002 -0.00020 0.00001 0.00009 -0.00010 -0.00068 -0.00041 -0.00084 -0.00057 0.00197 0.00202 0.00187 0.00213 0.00218 0.00203 0.00021 0.00014 -0.00012 0.00004 -0.00003 -0.00028 0.00101 0.00074 -0.00124 -0.00087 0.00177 0.00203 0.00177 0.00202 0.00160 0.00186 -0.00056 -0.00047 -0.00045 -0.00042 -0.00033 -0.00031 -0.00050 -0.00041 -0.00039 -0.00031 -0.00042 -0.00033 -0.00016 -0.00027 -0.00017 -0.00006 -0.00017 -0.00008 0.00024 0.00037 -0.00014 -0.00002 -0.00022 -0.00018 0.00013 0.00017 0.00005 0.00007 -0.00008 -0.00005 -0.00005 -0.00004 -0.00009 -0.00008 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00010 -0.00004 0.00002 0.00007 0.00007 -0.00005 -0.00022 -0.00008 0.00009 -0.00014 0.00006 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00004 0.00007 -0.00005 -0.00008 0.00002 -0.00017 0.00004 0.00010 -0.00003 -0.00009 -0.00003 0.00002 0.00001 -0.00008 -0.00005 -0.00002 -0.00031 -0.00019 0.00044 0.00046 -0.00010 0.00022 -0.00007 0.00004 -0.00010 0.00001 -0.00006 0.00002 0.00004 0.00002 0.00006 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00021 0.00021 -0.00003 -0.00005 -0.00003 0.00010 0.00027 -0.00022 -0.00011 0.00011 0.00003 -0.00009 -0.00005 0.00002 -0.00003 -0.00004 -0.00008 0.00012 0.00005 0.00004 -0.00009 -0.00002 -0.00001 0.00004 -0.00008 -0.00003 0.00011 -0.00004 -0.00002 0.00006 -0.00114 -0.00150 -0.00193 -0.00229 0.00151 0.00158 0.00134 0.00226 0.00233 0.00209 0.00345 0.00329 0.00361 0.00268 0.00252 0.00284 0.00012 0.00049 0.00110 0.00053 0.00054 0.00021 0.00041 0.00008 0.00031 -0.00001 0.00015 0.00013 0.00011 0.00038 0.00036 0.00034 0.00035 0.00033 0.00031 -0.00033 -0.00031 -0.00032 -0.00039 -0.00036 -0.00037 -0.00029 -0.00026 -0.00028 -0.00036 -0.00015 0.00019 0.00040 0.00026 0.00027 -0.00028 -0.00027 -0.00003 0.00002 -0.00024 -0.00020 0.00016 0.00007 0.00015 0.00006 0.00000 -0.00010 -0.00004 -0.00014 -0.00004 0.00006 0.00005 0.00015 0.00001 0.00008 0.00006 0.00030 0.00028 -0.00021 -0.00039 -0.00001 0.00028 -0.00018 0.00000 -0.00006 -0.00003 -0.00006 -0.00001 -0.00002 -0.00005 0.00016 -0.00012 -0.00018 -0.00005 -0.00023 0.00005 0.00011 -0.00004 -0.00015 0.00001 0.00002 -0.00004 0.00012 -0.00016 0.00002 -0.00047 -0.00010 0.00050 0.00079 -0.00035 0.00046 0.00004 0.00006 -0.00017 -0.00003 -0.00018 -0.00011 0.00029 -0.00001 -0.00005 -0.00004 -0.00003 0.00008 0.00005 0.00002 -0.00001 0.00017 -0.00007 -0.00009 -0.00002 -0.00043 0.00021 -0.00017 0.00003 0.00007 0.00030 0.00002 -0.00022 -0.00026 0.00029 0.00000 0.00019 -0.00010 0.00018 -0.00010 0.00016 -0.00014 -0.00003 -0.00006 0.00024 -0.00018 0.00009 0.00001 -0.00010 0.00014 -0.00006 -0.00008 -0.00003 0.00007 -0.00004 -0.00182 -0.00191 -0.00277 -0.00286 0.00348 0.00360 0.00321 0.00439 0.00451 0.00411 0.00366 0.00343 0.00349 0.00273 0.00250 0.00256 0.00114 0.00122 -0.00014 -0.00034 0.00231 0.00224 0.00218 0.00210 0.00192 0.00184 -0.00041 -0.00034 -0.00034 -0.00003 0.00003 0.00004 -0.00014 -0.00008 -0.00007 -0.00064 -0.00072 -0.00065 -0.00054 -0.00063 -0.00055 -0.00035 -0.00043 -0.00036 -0.00013 0.00021 0.00005 0.00039 0.00004 0.00009 -0.00015 -0.00010 0.00002 0.00009 -0.00032 -0.00025 0.00011 0.00003 0.00006 -0.00002 0.00002 -0.00006 -0.00006 -0.00013 -0.00004 0.00004 0.00004 0.00011 3.44099 3.42956 2.64476 2.78831 2.79052 2.49057 2.64563 2.91254 2.93561 2.92464 2.08959 2.08851 2.09131 2.08708 2.08977 2.08784 2.08255 2.07981 2.09310 2.08932 2.09610 2.08868 2.07858 2.70346 2.69746 2.65662 2.06774 2.65780 2.06698 2.66466 2.66976 2.06780 2.12800 2.15074 2.00123 2.26121 1.91259 1.93166 1.90638 1.92971 1.90309 1.87981 2.19859 2.05021 2.03389 1.92731 1.96114 1.91255 1.88479 1.89283 1.88343 1.91890 1.94221 1.91971 1.89259 1.90792 1.88173 1.92457 1.96560 1.89911 1.88411 1.89207 1.89691 1.95900 1.89776 1.94456 1.88530 1.90087 1.87348 2.13457 2.08351 2.05867 2.10225 2.09489 2.08572 2.11073 2.07002 2.10241 2.05976 2.11097 2.11245 2.10357 2.10155 2.07802 2.12670 2.07807 2.07839 0.31011 -2.79646 -2.92238 0.25423 0.36804 -1.73774 2.44111 -2.68990 1.48750 -0.61683 -1.65299 2.54547 0.48414 1.40373 -0.68100 -2.74234 0.39732 -2.77900 0.77686 -2.48893 -1.76209 1.41117 2.38845 -0.72147 0.32169 -2.78823 -3.13189 1.04574 -1.04792 -0.99808 -3.10364 1.08589 1.06550 -1.04006 -3.13372 3.12400 -1.06201 1.02213 1.00141 3.09859 -1.10046 -1.07633 1.02085 3.10499 3.03019 -0.08379 0.01111 -3.10286 -3.04728 0.08572 -0.02450 3.10850 -3.13586 0.00898 -0.02173 3.12310 0.01798 -3.13252 -3.11486 0.01783 -0.00414 3.12898 3.13411 -0.01595 3.13587 0.00250 0.00306 -3.13030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000027 0.009164 0.002450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.283040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 14 16 6 9 10 6 11 6 7 8 17 18 19 20 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 16 32 1.8209 1.8148 1.3995 1.4754 1.4765 1.3181 1.4002 1.5413 1.5533 1.5477 1.1058 1.1052 1.1067 1.1045 1.1059 1.1048 1.1021 1.1005 1.1077 1.1057 1.1092 1.1054 1.0999 1.4306 1.4275 1.4059 1.0942 1.4064 1.0938 1.41 1.4129 1.0942 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 9 6 6 6 6 7 7 8 3 3 4 5 5 5 18 18 19 5 5 5 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 4 4 12 11 11 14 11 11 15 1 1 12 13 13 16 2 2 14 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 11 7 8 17 8 17 17 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 12 16 16 16 32 32 14 15 15 121.9523 123.2337 114.6331 129.5128 109.6033 110.6498 109.2254 110.5612 109.0489 107.7071 125.9802 117.475 116.5164 110.4272 112.3678 109.5836 107.9922 108.4465 107.9101 109.9441 111.2815 109.9819 108.4412 109.3208 107.8164 110.2944 112.6084 108.8208 107.9498 108.4037 108.6678 112.2412 108.7463 111.4299 108.003 108.9119 107.3314 122.3075 119.3659 117.9591 120.4413 120.0362 119.5042 120.9394 118.5895 120.4692 118.0107 120.9487 121.0404 120.5179 120.4135 119.0668 121.8522 119.0606 119.0854 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 6 6 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 4 4 13 13 4 4 12 12 11 11 30 30 11 11 31 31 1 1 12 12 13 13 32 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 5 4 5 24 25 26 24 25 26 27 28 29 27 28 29 3 5 12 13 3 4 3 4 3 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 14 30 14 30 15 31 15 31 1 16 1 16 16 32 16 32 2 15 2 15 2 14 2 17.8723 -160.1163 -167.2811 14.7303 20.8875 -99.7717 139.6813 -154.3714 84.9694 -35.5776 -94.919 145.6483 27.5388 80.2714 -39.1612 -157.2708 22.6994 -159.2949 44.5188 -142.5861 -101.0928 80.7261 136.7235 -41.4575 18.3214 -159.8597 -179.4205 59.9359 -60.022 -57.184 -177.8276 62.2145 61.0569 -59.5867 -179.5446 179.0288 -60.8069 58.6009 57.4077 177.572 -63.0202 -61.6491 58.5151 177.923 173.6243 -4.8128 0.634 -177.8031 -174.5986 4.9064 -1.3956 178.1093 -179.6723 0.5094 -1.2269 178.9548 1.0241 -179.4817 -178.4715 1.0226 -0.2383 179.2808 179.5747 -0.9062 179.6741 0.1414 0.1732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.04779999999988 AuxInfo=1/0/N:7,8,9,10,13,15,12,5,11,16,14,6,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2/rA:32ClClNN2CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s5;s3;s3;s4;s11;s11;s1s12;s13;s2s14s15;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113240 0.000000 6.234319 7.109018 0.000000 5.125891 5.912521 2.455742 0.000000 7.240691 8.307642 2.510479 2.416133 0.000000 5.965567 6.907900 1.430148 1.298093 1.542894 0.000000 7.155008 8.714257 3.491704 3.052901 1.530494 2.500272 0.000000 7.940996 8.600877 3.611816 2.877511 1.529618 2.523416 2.535331 0.000000 5.437762 6.091648 1.485746 2.957728 3.886661 2.504310 4.745609 4.857807 0.000000 7.080729 8.324365 1.488386 3.679282 2.923443 2.492528 3.559707 4.283107 2.464973 0.000000 3.998092 4.511955 3.116681 1.407441 3.797544 2.464696 4.342618 4.208659 2.908553 4.436789 0.000000 2.689293 4.004234 3.843740 2.440730 4.642452 3.344670 4.801657 5.286781 3.405167 4.907182 1.412422 0.000000 4.512149 3.990018 3.882951 2.440572 4.692331 3.411012 5.490984 4.767603 3.454903 5.335201 1.415305 2.448829 0.000000 1.719386 2.703640 4.995628 3.699767 5.996767 4.648240 6.186907 6.543321 4.245930 6.084043 2.415440 1.392418 2.792801 0.000000 4.004310 2.697682 5.032865 3.709376 6.040802 4.703361 6.735868 6.141107 4.294391 6.436611 2.432389 2.820028 1.391455 2.425102 0.000000 2.700627 1.714344 5.500002 4.198886 6.593824 5.206405 7.032294 6.913166 4.631631 6.758526 2.797621 2.430345 2.415247 1.398522 1.400496 0.000000 8.032002 9.087411 2.531792 3.327519 1.123877 2.185225 2.171067 2.156629 4.016169 2.487521 4.628622 5.470778 5.450601 6.809337 6.798367 7.386264 0.000000 8.184663 9.753676 4.396093 4.045434 2.180169 3.469932 1.095734 2.786979 5.736037 4.286521 5.373661 5.864676 6.459225 7.241913 7.730940 8.072069 2.518413 0.000000 6.922097 8.761975 3.397046 3.431667 2.190641 2.751581 1.094282 3.497391 4.544921 3.130518 4.555077 4.768870 5.823330 6.138379 6.986369 7.120166 2.529152 1.770528 0.000000 6.567455 8.166467 3.982772 2.821141 2.182427 2.764415 1.100287 2.805985 5.036773 4.321090 3.978942 4.315991 5.154637 5.650429 6.313536 6.523996 3.099244 1.765841 1.768571 0.000000 8.905687 9.656535 4.487089 3.917664 2.180062 3.486699 2.800986 1.094639 5.825118 4.908376 5.269148 6.285571 5.844825 7.563948 7.210022 7.972310 2.495810 2.606071 3.806388 3.171029 0.000000 8.236297 8.537781 3.588660 3.134986 2.183728 2.767321 3.494454 1.095950 4.722004 4.410952 4.305466 5.553734 4.571528 6.714752 5.942019 6.887419 2.510523 3.801039 4.347539 3.808914 1.773019 0.000000 7.455305 8.053114 4.102837 2.635380 2.185753 2.796653 2.804880 1.100580 5.158766 4.962666 3.839594 4.879436 4.358515 6.063735 5.663110 6.403077 3.091550 3.144688 3.817195 2.626716 1.771036 1.764368 0.000000 5.388090 5.481918 2.127856 2.894849 4.225324 2.786132 5.244005 4.883212 1.104779 3.390834 2.570123 3.329239 2.667349 3.983963 3.466658 4.045593 4.477262 6.232734 5.238683 5.411446 5.918860 4.576130 5.062936 0.000000 4.507350 5.564892 2.180058 3.068835 4.305159 2.875004 4.849812 5.380371 1.101967 2.926206 2.748822 2.763925 3.526258 3.534167 4.161208 4.159536 4.584966 5.902088 4.505217 4.989117 6.352979 5.418770 5.536192 1.794535 0.000000 6.170978 6.734234 2.129088 4.030796 4.638783 3.421907 5.532050 5.646435 1.102804 2.592144 3.983811 4.402860 4.385915 5.107163 5.100269 5.421046 4.531002 6.457058 5.234017 5.954069 6.548044 5.420451 6.076283 1.766935 1.784282 0.000000 7.642254 8.710108 2.125543 4.543941 3.892086 3.400695 4.637324 5.130936 2.649670 1.103448 5.139546 5.615104 5.868079 6.664526 6.882360 7.233106 3.306845 5.303702 4.200616 5.419276 5.737611 5.082853 5.870477 3.553221 3.238309 2.298640 0.000000 6.671201 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AuxInfo=1/0/N:7,8,9,10,13,15,12,5,11,16,14,6,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2/rA:32ClClNN2CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s5;s3;s3;s4;s11;s11;s1s12;s13;s2s14s15;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.304234 0.000000 5.613530 7.171374 0.000000 5.248249 6.067651 2.421450 0.000000 7.007091 8.403263 2.514842 2.434476 0.000000 5.743617 7.036528 1.399515 1.318064 1.541254 0.000000 6.868734 8.628360 3.422831 3.162750 1.553311 2.528770 0.000000 7.938959 8.830734 3.704842 2.843719 1.547748 2.540372 2.548921 0.000000 5.159251 6.408737 1.475354 2.982146 3.875091 2.514105 4.814424 4.839544 0.000000 6.499451 8.435006 1.476527 3.759225 2.941738 2.530573 3.625250 4.313439 2.484501 0.000000 4.121433 4.672393 3.062726 1.400217 3.774779 2.458943 4.291377 4.220365 3.029096 4.484596 0.000000 2.774300 4.135890 3.341482 2.479563 4.453113 3.124598 4.627228 5.237769 3.186497 4.559716 1.430551 0.000000 4.633053 4.108512 4.251159 2.441016 4.858076 3.637023 5.492131 4.934450 3.940255 5.720726 1.427457 2.449266 0.000000 1.820893 2.825320 4.613615 3.752342 5.850886 4.504844 5.974753 6.555526 4.151141 5.798445 2.461914 1.405901 2.812564 0.000000 4.125515 2.789372 5.303252 3.731630 6.165884 4.873560 6.668540 6.321832 4.744934 6.741158 2.465778 2.821992 1.406436 2.433340 0.000000 2.818606 1.814800 5.463756 4.253953 6.595451 5.235881 6.885056 7.032625 4.843549 6.784776 2.857891 2.451335 2.447933 1.410012 1.412864 0.000000 7.670610 9.203134 2.584244 3.318514 1.105765 2.172684 2.180975 2.158545 3.977068 2.489655 4.608247 5.209047 5.703246 6.609220 7.004000 7.403720 0.000000 7.920429 9.673303 4.359146 4.135134 2.198328 3.495841 1.105223 2.776582 5.795262 4.351685 5.326351 5.716785 6.455129 7.051271 7.664383 7.934839 2.531238 0.000000 6.475330 8.610573 3.296614 3.595344 2.223935 2.806161 1.106686 3.528742 4.665162 3.221416 4.522554 4.535123 5.858500 5.844043 6.919776 6.925151 2.551610 1.789383 0.000000 6.398749 7.995895 3.864340 2.918629 2.186935 2.763624 1.104466 2.804188 5.094432 4.375908 3.875806 4.202898 4.985783 5.458797 6.086415 6.298117 3.093372 1.792723 1.787840 0.000000 8.861120 9.855322 4.577972 3.896558 2.187718 3.500316 2.769549 1.105861 5.811946 4.930684 5.269613 6.219130 5.991067 7.548253 7.367683 8.064064 2.502727 2.537432 3.788414 3.134634 0.000000 8.317690 8.955491 3.770914 3.094641 2.203979 2.811224 3.519714 1.104849 4.695610 4.433540 4.400616 5.558232 4.926165 6.829791 6.331818 7.173601 2.501655 3.789532 4.393052 3.826054 1.793492 0.000000 7.561273 8.216107 4.118824 2.557732 2.185369 2.772493 2.814508 1.102065 5.113263 4.972507 3.792040 4.880775 4.342798 6.101899 5.690451 6.459983 3.077910 3.149955 3.840272 2.618875 1.801091 1.783350 0.000000 5.232015 5.896356 2.124636 2.664311 4.068858 2.633106 5.134287 4.716308 1.100506 3.387934 2.540805 3.063298 3.123255 3.921872 3.962350 4.312566 4.341509 6.117693 5.191452 5.259965 5.769751 4.442596 4.835532 0.000000 4.243484 5.796698 2.158730 3.433635 4.550052 3.138012 5.212362 5.629366 1.107682 2.989921 3.106819 2.767403 4.054820 3.513438 4.584472 4.363455 4.739815 6.253173 4.893178 5.381285 6.599949 5.621530 5.791260 1.785898 0.000000 6.030908 7.239125 2.109936 3.952104 4.473127 3.319555 5.523059 5.411808 1.105714 2.569439 4.093710 4.266943 4.884883 5.140741 5.653216 5.774102 4.318721 6.415773 5.337141 5.953122 6.315570 5.120997 5.841204 1.789428 1.798226 0.000000 7.487085 9.221862 2.156475 4.362730 3.300552 3.118370 4.234647 4.444978 2.948562 1.109235 5.194049 5.459370 6.301194 6.690251 7.384933 7.564618 2.558134 4.794892 3.992360 5.084170 4.973049 4.350795 5.261641 3.735497 3.668214 2.670284 0.000000 6.191070 8.356484 2.109772 4.443809 3.959228 3.353066 4.445827 5.371229 2.589155 1.105406 4.895948 4.679903 6.139759 5.760363 6.987100 6.832881 3.572235 5.208485 3.838962 5.119397 6.008428 5.498902 5.957423 3.657849 2.739182 2.528167 1.791718 0.000000 6.765829 8.900627 2.139315 3.961915 2.626536 2.700240 2.911872 4.111380 3.405357 1.099911 4.826624 4.851886 6.150959 6.150678 7.212627 7.223398 2.139974 3.515176 2.360067 3.786504 4.547885 4.468803 4.793081 4.240935 3.799502 3.645220 1.797521 1.776548 0.000000 2.875717 4.990722 3.007375 2.738267 4.146729 2.957995 4.100112 5.196426 3.136136 3.965183 2.193344 1.094195 3.447203 2.165418 3.915879 3.435940 4.806893 5.188514 3.782640 3.799360 6.087535 5.640134 4.987817 3.377233 2.628890 4.172760 4.976973 3.993918 4.117456 0.000000 5.726410 4.965035 4.596719 2.651920 4.864178 3.837601 5.668895 4.612781 4.385716 6.057333 2.174494 3.437691 1.093822 3.906141 2.175930 3.440786 5.693009 6.528681 6.206948 5.199456 5.641589 4.448029 3.982648 3.455754 4.733704 5.223610 6.487144 6.617721 6.488001 4.349777 0.000000 4.985253 2.895337 6.249321 4.613503 7.032198 5.790798 7.600699 7.016294 5.625682 7.704950 3.458211 3.916164 2.175670 3.421437 1.094224 2.166952 7.871092 8.557158 7.925895 6.993046 8.046983 6.933833 6.331527 4.742781 5.523716 6.453420 8.277486 7.975173 8.211529 5.009963 2.515079 0.000000 0.7652730 0.2037448 0.1870292 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= 202 202 202 202 202 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 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= 9316 NPrTT= 45532 LenC2= 8250 LenP2D= 26343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.70D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1495.15675909540 -1495.18767908019 -0.030919984796 -1495.35375672940 -0.166077649208 -1494.70534149221 0.648415237195 -1495.43869164062 -0.733350148412 -1495.49950606929 -0.060814428667 -1495.50273563805 -0.003229568766 -1495.50291305230 -0.000177414252 -1495.50299834756 -0.000085295256 -1495.50300222951 -0.000003881946 -1495.50295832797 0.000043901538 -1495.50295847689 -0.000000148922 -1495.50295821344 0.000000263452 -1495.50295862484 -0.000000411399 -1495.50295865594 -0.000000031105 -1495.50295865659 -0.000000000645 -1495.50295865665 -0.000000000061 -1495.50295865665 -0.000000000006 -1495.50295866 18 1.490652395606e+03 -6.143836812872e+03 1.847615680230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74081191e+00 5.39732301e-01 -1.01868263e+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 17 17 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 -0.016937784 -0.043138891 -0.010832096 -0.050707320 0.000360428 -0.001521021 -0.004292714 -0.018194117 0.001450376 -0.008175539 -0.000364403 0.000106191 0.002865934 0.004171354 -0.010605501 0.013921564 0.013526605 -0.011629773 0.002034437 -0.005692596 0.005550284 -0.004021026 0.002037212 0.007347931 -0.002097903 0.012453291 0.000181496 0.008056215 0.011569761 0.000474697 0.014690483 0.000270790 0.005188449 0.005086546 0.002640762 0.002802016 0.005036995 0.003420253 0.003295840 0.012885640 0.022103119 0.004519705 -0.003332805 0.005292625 0.000161258 0.026559988 0.006360162 0.002562295 -0.007846049 -0.002711996 0.010381600 0.006656628 0.000311880 0.001717765 0.000384841 -0.004501823 -0.006557356 -0.003570151 0.000907900 0.001370029 0.007582738 -0.000511823 0.001202095 -0.000666150 0.005868679 -0.002302464 -0.002291133 -0.002472040 -0.000190941 0.000251650 -0.003791177 -0.000609028 -0.000499681 -0.002982891 0.000474272 0.003723353 -0.000177048 -0.000555413 -0.001404724 0.000276026 -0.000117045 -0.002166897 -0.005336733 -0.000382560 -0.003633386 -0.002653376 -0.004409432 0.001534962 -0.002228968 -0.000121324 0.002051397 0.002177873 0.001182077 -0.001680110 0.001009160 -0.000134420 0.050707320 0.009549453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1495.52278923797 -1495.52280370233 -0.000014464368 -1495.52280256579 0.000001136548 -1495.52280384767 -0.000001281880 -1495.52280388269 -0.000000035020 -1495.52280388387 -0.000000001185 -1495.52280388421 -0.000000000338 -1495.52280388424 -0.000000000029 -1495.52280388426 -0.000000000025 -1495.52280388 9 1.489970707363e+03 -6.115776834670e+03 1.834060675534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22402 0.97472 1.01007 1.09010 0.92348 1.80193 1.78642 1.79909 0.22726 0.22875 0.22805 0.91431 0.71378 0.87188 0.93045 0.66042 0.91230 0.74383 1.22402 0.97466 1.01016 1.09001 0.92074 1.78180 1.80284 1.80283 0.22898 0.22731 0.22771 0.65650 0.92467 0.92009 0.56533 0.95079 0.97472 1.15916 0.83114 0.81631 0.69233 0.97807 1.15331 0.94430 0.10411 0.38635 0.05649 1.15946 0.83059 0.85352 0.73799 0.92758 0.98213 1.09550 -0.11744 0.31853 0.31080 1.17432 0.81406 0.72414 0.60845 0.85884 0.86505 0.89544 0.10615 0.04210 0.09277 1.17450 0.81415 0.77469 0.31764 0.92745 0.75651 0.82852 -0.00858 0.18669 0.03713 1.17427 0.81432 0.72649 0.69206 0.92767 0.86138 0.90960 0.23672 0.13651 0.21214 1.17426 0.81429 0.72622 0.69955 0.92905 0.88539 0.88700 0.21379 0.17834 0.19000 1.17425 0.81436 0.73342 0.71760 0.84621 0.93437 0.90768 0.11479 0.21692 0.18886 1.17426 0.81437 0.73329 0.71558 0.86226 0.92955 0.89496 0.14298 0.21733 0.17741 1.17440 0.81404 0.76471 0.37233 0.86032 0.89845 0.81501 -0.08811 -0.04939 0.15084 1.17432 0.81402 0.74761 0.51214 0.90110 0.90376 0.82835 0.04823 0.17986 0.24426 1.17436 0.81407 0.74981 0.55139 0.90377 0.90377 0.81257 0.05154 0.22331 0.22966 1.17448 0.81391 0.74218 0.67678 0.93112 0.77725 0.83127 -0.06255 -0.03206 0.18232 1.17439 0.81409 0.75404 0.51519 0.93495 0.88051 0.79813 0.05313 0.05287 0.20183 1.17441 0.81399 0.73525 0.69468 0.75696 0.91721 0.88288 -0.05828 0.04315 0.19485 0.51992 0.25930 0.51071 0.26833 0.51227 0.28385 0.50757 0.24838 0.51104 0.28565 0.51118 0.27449 0.50649 0.24410 0.51047 0.21939 0.50961 0.23664 0.51245 0.25872 0.51034 0.25346 0.51129 0.24843 0.51378 0.23523 0.51149 0.20711 0.51263 0.23120 0.51146 0.23600 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 Cl Cl 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 -0.040847 -0.026995 -0.121568 -0.098659 -0.181311 0.191303 -0.691161 -0.697884 -0.648464 -0.661994 0.287396 -0.353641 -0.414262 -0.034693 -0.179126 -0.155087 0.220774 0.220956 0.203877 0.244043 0.203310 0.214322 0.249402 0.270143 0.253757 0.228825 0.236198 0.240282 0.250989 0.281396 0.256170 0.252548 0.00000 2.20720213e+00 6.70574129e-01 -1.08886475e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6101 1.7044 -2.7676 6.4837 -112.9247 -111.2606 -105.0518 -8.8364 -7.0562 0.5136 -3.1790 -1.5149 4.6939 -8.8364 -7.0562 0.5136 200.1957 105.4134 -1.7998 42.4701 51.2351 2.1135 52.3123 35.2565 9.1625 -4.4880 -5772.3906 -1151.4735 -1016.4337 -536.6981 41.6927 -476.5979 -112.4168 35.4736 -131.4812 -1159.8160 -1094.7188 -359.6245 -27.6798 5.9064 -162.3194 0 -1495.5228039 3.609E-9 3.986E-5 -2.3635167,-1.1263081,3.4898248,-6.5696521,-5.2460986,0.3818317 C01 [X(C12H16Cl2N2)] 2.2072021 0.6705741 -1.0888648 @ 0.000011092 0.000033054 0.000010793 0.000018471 0.000010107 0.000002367 0.000042432 0.000026142 -0.000048850 -0.000132998 0.000010558 -0.000116393 -0.000073367 0.000061756 0.000043899 0.000016393 -0.000054063 0.000069079 0.000012575 -0.000059401 0.000016710 0.000028358 -0.000021452 -0.000004635 -0.000067385 -0.000077441 -0.000071871 0.000042663 0.000028068 -0.000086069 0.000122618 0.000045784 0.000057666 -0.000085521 -0.000064196 -0.000044577 0.000017080 -0.000028082 -0.000016190 0.000015773 0.000015873 0.000020225 -0.000044560 -0.000015803 -0.000006253 0.000056217 0.000018771 0.000006479 0.000023268 0.000003375 -0.000037261 -0.000032712 -0.000007010 -0.000017188 0.000006873 0.000017500 0.000014561 0.000016178 0.000002271 -0.000019257 -0.000020631 -0.000002052 -0.000006738 0.000006520 -0.000023255 0.000008810 0.000024442 0.000006119 -0.000016145 0.000001148 0.000041976 0.000049719 -0.000009117 0.000048364 0.000018863 0.000003301 -0.000027368 0.000039791 -0.000001869 -0.000007813 0.000018879 0.000011270 0.000027520 0.000051299 -0.000007048 -0.000012520 0.000033535 -0.000002958 0.000013746 0.000024004 -0.000013701 -0.000007362 0.000002693 0.000015197 -0.000003169 0.000002055 243.04779999999988 AuxInfo=1/0/N:7,8,9,10,13,15,12,5,11,16,14,6,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2/rA:32ClClNN2CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s5;s3;s3;s4;s11;s11;s1s12;s13;s2s14s15;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000239307 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.04779999999988 0 1 AuxInfo=1/0/N:7,8,9,10,13,15,12,5,11,16,14,6,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2/rA:32ClClNN2CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s5;s3;s3;s4;s11;s11;s1s12;s13;s2s14s15;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21904.inp" -scrdir="/scratch/" chk=000239307-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239307 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 35 35 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 34.9688527 34.9688527 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 3 3 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 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| 0.000191 0.000068 0.052961 0.019052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.231686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.2226134555 208 472 208 68 68 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 0 243.04779999999988 AuxInfo=1/0/N:7,8,9,10,13,15,12,5,11,16,14,6,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2/rA:32ClClNN2CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s5;s3;s3;s4;s11;s11;s1s12;s13;s2s14s15;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.304234 0.000000 5.613531 7.171374 0.000000 5.248250 6.067652 2.421450 0.000000 7.007091 8.403263 2.514842 2.434475 0.000000 5.743617 7.036527 1.399515 1.318063 1.541254 0.000000 6.868734 8.628360 3.422831 3.162749 1.553312 2.528770 0.000000 7.938959 8.830734 3.704842 2.843718 1.547747 2.540371 2.548921 0.000000 5.159251 6.408737 1.475354 2.982146 3.875091 2.514105 4.814425 4.839544 0.000000 6.499451 8.435006 1.476527 3.759225 2.941738 2.530573 3.625250 4.313439 2.484501 0.000000 4.121434 4.672393 3.062726 1.400218 3.774779 2.458943 4.291377 4.220364 3.029096 4.484596 0.000000 2.774300 4.135890 3.341483 2.479563 4.453113 3.124598 4.627227 5.237769 3.186497 4.559715 1.430552 0.000000 4.633054 4.108512 4.251159 2.441016 4.858076 3.637023 5.492131 4.934449 3.940254 5.720726 1.427456 2.449266 0.000000 1.820893 2.825321 4.613615 3.752342 5.850885 4.504843 5.974752 6.555525 4.151140 5.798445 2.461914 1.405901 2.812565 0.000000 4.125515 2.789372 5.303252 3.731630 6.165884 4.873560 6.668540 6.321832 4.744933 6.741158 2.465778 2.821992 1.406436 2.433341 0.000000 2.818606 1.814800 5.463756 4.253953 6.595451 5.235880 6.885055 7.032625 4.843549 6.784776 2.857890 2.451334 2.447933 1.410012 1.412864 0.000000 7.670611 9.203134 2.584244 3.318514 1.105766 2.172685 2.180976 2.158546 3.977069 2.489655 4.608247 5.209047 5.703246 6.609220 7.004000 7.403720 0.000000 7.920430 9.673303 4.359146 4.135133 2.198329 3.495841 1.105223 2.776582 5.795262 4.351685 5.326351 5.716785 6.455129 7.051271 7.664383 7.934839 2.531238 0.000000 6.475331 8.610573 3.296614 3.595344 2.223935 2.806162 1.106686 3.528742 4.665162 3.221415 4.522554 4.535123 5.858501 5.844043 6.919777 6.925151 2.551610 1.789383 0.000000 6.398750 7.995895 3.864340 2.918628 2.186936 2.763624 1.104466 2.804188 5.094432 4.375908 3.875806 4.202898 4.985783 5.458797 6.086415 6.298117 3.093372 1.792723 1.787840 0.000000 8.861121 9.855323 4.577972 3.896558 2.187718 3.500316 2.769548 1.105862 5.811946 4.930684 5.269614 6.219130 5.991068 7.548253 7.367683 8.064064 2.502727 2.537431 3.788413 3.134635 0.000000 8.317691 8.955491 3.770913 3.094641 2.203978 2.811224 3.519714 1.104849 4.695610 4.433540 4.400616 5.558232 4.926165 6.829791 6.331818 7.173602 2.501655 3.789532 4.393052 3.826055 1.793492 0.000000 7.561273 8.216106 4.118824 2.557731 2.185369 2.772492 2.814508 1.102065 5.113262 4.972506 3.792040 4.880774 4.342797 6.101899 5.690450 6.459982 3.077910 3.149955 3.840272 2.618876 1.801091 1.783351 0.000000 5.232015 5.896356 2.124636 2.664312 4.068858 2.633106 5.134287 4.716308 1.100505 3.387935 2.540806 3.063298 3.123255 3.921872 3.962350 4.312566 4.341509 6.117694 5.191452 5.259965 5.769752 4.442596 4.835532 0.000000 4.243485 5.796698 2.158730 3.433636 4.550052 3.138012 5.212362 5.629366 1.107681 2.989921 3.106820 2.767404 4.054820 3.513438 4.584472 4.363455 4.739815 6.253173 4.893178 5.381285 6.599949 5.621530 5.791259 1.785898 0.000000 6.030909 7.239124 2.109936 3.952105 4.473127 3.319555 5.523059 5.411808 1.105714 2.569439 4.093710 4.266943 4.884883 5.140740 5.653215 5.774102 4.318721 6.415773 5.337141 5.953122 6.315570 5.120997 5.841204 1.789428 1.798226 0.000000 7.487086 9.221862 2.156474 4.362730 3.300552 3.118369 4.234647 4.444978 2.948563 1.109235 5.194049 5.459370 6.301194 6.690251 7.384933 7.564618 2.558133 4.794892 3.992359 5.084170 4.973048 4.350794 5.261640 3.735497 3.668214 2.670285 0.000000 6.191070 8.356483 2.109771 4.443808 3.959228 3.353066 4.445827 5.371229 2.589155 1.105405 4.895948 4.679903 6.139759 5.760363 6.987100 6.832880 3.572234 5.208485 3.838962 5.119396 6.008427 5.498901 5.957422 3.657849 2.739181 2.528167 1.791717 0.000000 6.765829 8.900627 2.139315 3.961915 2.626536 2.700240 2.911873 4.111381 3.405357 1.099910 4.826625 4.851886 6.150959 6.150677 7.212627 7.223398 2.139974 3.515177 2.360067 3.786505 4.547885 4.468803 4.793081 4.240935 3.799501 3.645220 1.797520 1.776548 0.000000 2.875717 4.990721 3.007376 2.738267 4.146729 2.957995 4.100112 5.196426 3.136136 3.965183 2.193344 1.094195 3.447203 2.165417 3.915879 3.435939 4.806893 5.188514 3.782641 3.799360 6.087536 5.640135 4.987816 3.377233 2.628891 4.172761 4.976974 3.993918 4.117456 0.000000 5.726411 4.965035 4.596720 2.651921 4.864178 3.837601 5.668895 4.612781 4.385716 6.057333 2.174494 3.437692 1.093823 3.906142 2.175930 3.440787 5.693009 6.528681 6.206949 5.199457 5.641590 4.448029 3.982648 3.455754 4.733705 5.223610 6.487144 6.617721 6.488001 4.349777 0.000000 4.985253 2.895337 6.249322 4.613503 7.032198 5.790798 7.600699 7.016293 5.625682 7.704950 3.458211 3.916164 2.175670 3.421437 1.094223 2.166952 7.871092 8.557158 7.925895 6.993047 8.046984 6.933833 6.331527 4.742781 5.523717 6.453420 8.277486 7.975173 8.211529 5.009963 2.515079 0.000000 C12H16Cl2N2 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 0 243.04779999999988 AuxInfo=1/0/N:7,8,9,10,13,15,12,5,11,16,14,6,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2/rA:32ClClNN2CC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s5;s5;s3;s3;s4;s11;s11;s1s12;s13;s2s14s15;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7652729 0.2037448 0.1870292 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= 9316 NPrTT= 45532 LenC2= 8250 LenP2D= 26343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.70D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1495.19361115267 -1494.82633947222 0.367271680441 -1495.18301397075 -0.356674498530 -1495.08059581678 0.102418153978 -1495.50715718336 -0.426561366589 -1495.51235302070 -0.005195837340 -1495.52179837809 -0.009445357382 -1495.52271508322 -0.000916705136 -1495.52277859698 -0.000063513754 -1495.52278995183 -0.000011354852 -1495.52279216526 -0.000002213436 -1495.52278025606 0.000011909201 -1495.52278056736 -0.000000311291 -1495.52278039083 0.000000176527 -1495.52278064920 -0.000000258374 -1495.52278065470 -0.000000005496 -1495.52278065550 -0.000000000802 -1495.52278065570 -0.000000000199 -1495.52278065568 0.000000000022 -1495.52278066 19 1.489970647634e+03 -6.115776613445e+03 1.834060571699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811775. 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= 21736 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= 9.62D-15 1.01D-09 XBig12= 5.17D+02 1.60D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 1.05D+02 1.70D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 6.14D-01 1.33D-01. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 1.23D-03 3.29D-03. 60 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 1.80D-07 3.42D-05. 6 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 1.03D-11 2.05D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 2.13D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.320 4.984 159.519 0.679 -7.740 112.738 432.633 8.795 313.105 5.807 -24.735 181.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2059.199S Mon Feb 5 03:36:36 2018 -100.70067 -100.69852 -14.04505 -13.98132 -9.98550 -9.96998 -9.96249 -9.94976 -9.94642 -9.93649 -9.91987 -9.91870 -9.91392 -9.90637 -9.89314 -9.88272 -9.17963 -9.17744 -7.00560 -7.00349 -6.99165 -6.99112 -6.98936 -6.98895 -0.89818 -0.83418 -0.81457 -0.76820 -0.75340 -0.72557 -0.67572 -0.67175 -0.66514 -0.63229 -0.61804 -0.57131 -0.55591 -0.53720 -0.49532 -0.48664 -0.44774 -0.44252 -0.43324 -0.42765 -0.40949 -0.39672 -0.39202 -0.38477 -0.38320 -0.37615 -0.37057 -0.36216 -0.35078 -0.34547 -0.34021 -0.32807 -0.31732 -0.31081 -0.30082 -0.29364 -0.28985 -0.27778 -0.27287 -0.25521 -0.24072 -0.22205 -0.19943 -0.17610 -0.05329 -0.04529 -0.03584 -0.00852 0.02419 0.05777 0.06762 0.08228 0.09018 0.09856 0.10152 0.10320 0.11875 0.12389 0.12794 0.13292 0.14191 0.14891 0.15046 0.16012 0.16474 0.16911 0.17190 0.18625 0.18968 0.19988 0.20498 0.21110 0.21798 0.22429 0.23675 0.24306 0.25385 0.26220 0.27483 0.28167 0.29122 0.29561 0.30162 0.30879 0.31527 0.32808 0.33569 0.34538 0.34869 0.35715 0.35857 0.36181 0.36849 0.38104 0.38722 0.38926 0.39504 0.41007 0.41308 0.41524 0.43840 0.45135 0.45465 0.46294 0.46518 0.50125 0.50917 0.51631 0.52038 0.53353 0.55417 0.57074 0.59299 0.61154 0.62825 0.64181 0.65692 0.66749 0.67812 0.68653 0.72319 0.72491 0.74506 0.75077 0.75671 0.80532 0.83331 0.85159 0.87580 0.89431 0.90258 0.90514 0.92722 0.93977 0.95929 0.96908 0.99528 1.00487 1.03278 1.03911 1.05118 1.06517 1.07731 1.08878 1.10102 1.12142 1.12680 1.14653 1.17118 1.18554 1.19854 1.21544 1.22900 1.25535 1.28796 1.32641 1.38355 1.44277 1.49211 1.54314 5.86187 5.86490 5.89828 5.90558 5.92694 5.96314 8.75320 8.91031 22.29552 22.44743 22.51621 22.53480 22.55280 22.57366 22.59420 22.63236 22.63620 22.66485 22.69179 22.77216 31.50621 31.60657 217.64884 217.82286 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 Cl Cl 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 -0.040819 -0.026958 -0.121653 -0.098747 -0.181460 0.191671 -0.691266 -0.697861 -0.648454 -0.662234 0.287440 -0.353692 -0.414248 -0.034699 -0.179078 -0.155198 0.220817 0.220980 0.203918 0.244058 0.203309 0.214311 0.249383 0.270143 0.253755 0.228811 0.236249 0.240327 0.251063 0.281397 0.256193 0.252542 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 Cl Cl N N C C C C C C C C C C C C -0.040819 -0.026958 -0.121653 -0.098747 0.039357 0.191671 -0.022310 -0.030859 0.104255 0.065405 0.287440 -0.072295 -0.158055 -0.034699 0.073464 -0.155198 0.00000 2.31849638e+00 6.21634988e-01 8.63218064e-01 2.53319759e+02 4.98423697e+00 1.59519493e+02 6.79397741e-01 -7.74025655e+00 1.12738491e+02 -7.3488 -4.2155 -0.0026 -0.0022 -0.0014 4.1489 29.5449 42.9657 47.5032 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 29.5211 42.9358 47.4910 63.4214 98.4315 122.7723 140.8737 172.3910 186.5869 191.0127 200.3913 205.7116 207.1901 235.6421 250.8326 269.8743 302.5365 323.1336 332.2076 389.1045 409.4163 420.5658 442.0511 450.9035 498.6517 551.8005 572.7252 633.7120 655.8034 688.6533 696.7056 733.8886 813.0027 858.1771 863.2015 872.5919 927.0660 943.9453 957.4995 964.4770 990.1297 1054.5775 1085.0259 1094.5727 1105.4847 1112.8467 1119.7166 1128.6472 1129.2524 1183.9191 1208.1473 1240.2488 1278.1025 1302.4901 1323.3384 1325.9778 1372.9481 1377.8984 1393.7165 1396.7222 1434.0113 1447.6303 1454.5104 1456.8788 1468.4806 1469.4924 1475.9466 1481.5858 1488.6213 1490.9544 1494.8523 1536.7398 1591.9267 1628.0294 2957.2525 2968.2178 2974.6098 2985.8462 3014.7056 3042.8330 3048.1118 3065.9775 3078.6642 3087.6256 3107.7112 3110.4520 3114.5987 3153.0306 3154.8698 3173.7633 4.5828 5.6635 3.8785 3.3715 2.9907 4.1780 1.5838 3.4773 2.7394 2.9461 1.5239 1.9224 1.7216 1.1105 3.1814 2.9577 4.1821 3.5925 3.7091 7.4299 2.8456 4.6265 3.3682 4.0772 3.2506 3.9616 5.3910 5.5569 6.5614 3.2132 7.1960 4.3813 1.3973 1.7734 3.8635 2.6195 1.1772 1.3328 2.6044 1.4516 4.9193 1.4444 1.6435 1.2967 2.0546 2.2248 1.8009 1.4074 1.5317 2.1071 3.1831 1.5664 3.2394 1.4118 1.6363 4.0039 1.2119 1.8590 1.3901 4.6607 1.1326 1.8123 1.2524 1.2145 1.0495 1.0498 1.0506 1.0578 1.0913 1.0646 1.1286 7.7720 7.2210 8.4235 1.0418 1.0384 1.0355 1.0362 1.0831 1.0961 1.0984 1.0991 1.0999 1.1004 1.0994 1.0978 1.0972 1.0880 1.0919 1.0973 0.0024 0.0062 0.0052 0.0080 0.0171 0.0371 0.0185 0.0609 0.0562 0.0633 0.0361 0.0479 0.0435 0.0363 0.1179 0.1269 0.2255 0.2210 0.2412 0.6628 0.2810 0.4821 0.3878 0.4884 0.4762 0.7107 1.0419 1.3148 1.6626 0.8978 2.0580 1.3903 0.5442 0.7695 1.6961 1.1751 0.5961 0.6997 1.4068 0.7956 2.8414 0.9464 1.1400 0.9153 1.4794 1.6234 1.3303 1.0563 1.1508 1.7401 2.7374 1.4196 3.1178 1.4112 1.6884 4.1476 1.3459 2.0795 1.5909 5.3570 1.3723 2.2377 1.5611 1.5188 1.3334 1.3356 1.3484 1.3681 1.4249 1.3943 1.4859 10.8139 10.7818 13.1542 5.3678 5.3900 5.3984 5.4428 5.7998 5.9792 6.0126 6.0875 6.1423 6.1811 6.2558 6.2577 6.2712 6.3731 6.4034 6.5119 0.3188 0.9828 0.4670 1.2578 0.8123 0.6730 0.4095 0.6517 0.2138 0.4497 0.3128 3.0285 0.6137 0.9875 4.5992 2.1852 0.9900 0.1541 7.6122 4.9394 5.8472 4.4452 6.6862 15.7019 4.0372 19.7089 7.4895 24.5116 10.7494 4.2633 3.4859 21.4531 35.1552 24.0531 29.5733 3.5655 5.0043 0.0593 47.6852 0.2336 23.0852 15.1616 24.5315 3.1990 40.8314 70.0728 16.9880 14.2803 12.2463 16.4582 44.6154 2.1893 3.5994 1.1719 13.9174 6.1696 16.9924 12.5338 48.7561 3.4018 5.8356 55.2217 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