Gaussian 09 GINC-KIMIK2070 CBGUSER 000225106 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.20439999999985 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,8,9,10,11,19,12,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.1,18.1/rA:39SOOO1O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s6;s6;s2s8;s3s9;s1;s10;s11;s12;s12;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s2;s3;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28125.inp" -scrdir="/scratch/" chk=000225106.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225106 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 32 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 3 3 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 4 5 6 12 10 34 11 35 8 9 19 38 39 10 20 21 11 22 23 13 24 14 25 15 16 26 27 28 29 30 31 17 32 18 33 19 36 19 37 1.445 1.4679 1.7274 1.7143 1.4349 0.9747 1.4334 0.9977 1.4786 1.4838 1.3918 1.0063 1.0064 1.5521 1.1152 1.116 1.5515 1.1203 1.1121 1.5249 1.1227 1.5264 1.1151 1.4033 1.4029 1.0966 1.0947 1.0994 1.092 1.0975 1.0994 1.3874 1.0993 1.3879 1.0967 1.4192 1.0859 1.4189 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 4 4 4 5 5 6 10 11 1 1 8 19 19 38 6 6 6 10 10 20 6 6 6 11 11 22 2 2 2 8 8 13 3 3 3 9 9 14 1 1 15 10 10 10 26 26 27 11 11 11 29 29 30 12 12 17 12 12 18 15 15 19 16 16 19 7 7 17 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 12 6 12 12 34 35 8 9 9 38 39 39 10 20 21 20 21 21 11 22 23 22 23 23 8 13 24 13 24 24 9 14 25 14 25 25 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 36 36 19 37 37 17 18 18 119.4683 106.6704 110.4125 106.9734 108.1171 104.065 111.8092 111.4291 117.9833 115.2201 116.5741 119.7906 119.78 115.1728 116.5204 108.6014 107.0796 108.5455 110.1838 105.3313 116.2469 107.5904 108.2652 108.6775 109.5688 106.0039 109.3613 110.0066 101.4279 111.6876 112.4494 111.4217 109.3163 104.3511 109.2696 110.7011 111.7872 111.1337 119.8926 120.4117 119.6555 111.7729 112.7508 110.2372 107.5185 107.1717 107.116 112.281 111.2814 109.7628 108.9752 108.2883 106.017 120.8694 119.4632 119.6663 120.8053 119.7844 119.4098 119.2703 120.2845 120.444 119.3254 120.237 120.4373 119.9382 119.9494 120.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 4 5 5 12 12 4 4 5 5 6 6 34 34 34 35 35 35 1 1 1 9 9 9 1 1 1 8 8 8 38 38 39 39 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 2 8 8 8 24 24 24 3 3 3 9 9 9 25 25 25 1 1 16 16 1 1 15 15 12 12 32 32 12 12 33 33 15 15 36 36 16 16 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 9 8 9 8 9 15 16 15 16 15 16 8 13 24 9 14 25 10 20 21 10 20 21 11 22 23 11 22 23 17 18 17 18 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 19 36 19 36 19 37 19 37 7 18 7 18 7 17 7 17 -162.2396 53.6436 68.8347 -75.2821 -45.4732 170.41 -134.2679 43.4176 -1.888 175.7975 111.6038 -70.7107 -70.6755 52.3353 170.3792 79.5044 -162.0501 -43.1235 -58.831 178.2804 64.9986 84.806 -38.0826 -151.3644 76.3112 -45.7545 -159.9096 -68.3263 169.6079 55.4529 14.8312 -167.801 167.9944 -14.6378 -97.6618 140.332 14.2032 25.2559 -96.7504 137.1209 140.119 18.1127 -108.016 -78.5653 167.0266 42.5461 42.9258 -71.4823 164.0372 158.3321 43.924 -80.5565 171.1461 -67.5898 52.0625 -67.2197 54.0443 173.6966 59.4702 -179.2658 -59.6134 176.8251 -60.715 56.3238 -65.679 56.7809 173.8197 59.173 -178.367 -61.3283 179.0328 -0.5936 1.3297 -178.2967 -179.0157 0.7321 -1.3248 178.4231 -0.5078 179.8879 179.1178 -0.4865 0.4995 -179.6834 -179.2493 0.5678 177.0398 -0.3251 -3.3566 179.2786 -177.0354 0.3292 3.1479 -179.4875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11277 LenP2D= 35582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00400 0.00435 0.00456 0.00562 0.00740 0.01101 0.01187 0.01340 0.01490 0.01800 0.01830 0.01844 0.01924 0.02012 0.02015 0.02046 0.02100 0.02121 0.02162 0.02170 0.02524 0.03750 0.04282 0.04364 0.04908 0.05069 0.05398 0.05476 0.05546 0.05558 0.05690 0.05733 0.05843 0.07443 0.07493 0.10277 0.10539 0.10683 0.11126 0.13310 0.13442 0.13964 0.15614 0.15829 0.15984 0.15994 0.15997 0.15999 0.15999 0.16000 0.16001 0.16003 0.16039 0.16076 0.16272 0.16836 0.17271 0.18298 0.18598 0.20008 0.20118 0.20571 0.21831 0.22007 0.22604 0.23476 0.24557 0.24999 0.25336 0.25928 0.27628 0.27985 0.29555 0.29898 0.30511 0.31212 0.31462 0.31798 0.31979 0.32291 0.32534 0.32555 0.33728 0.33755 0.33756 0.33956 0.34053 0.34129 0.34213 0.34423 0.34751 0.35249 0.35281 0.40000 0.40083 0.41100 0.41488 0.42556 0.44103 0.44302 0.46070 0.46571 0.46592 0.46913 0.47780 0.49209 0.51505 0.52674 0.62791 0.91767 RFO step: Lambda=-3.76407303D-07. 1 2 3 0.00182607 0.00000180 0.00000000 0.00000204 0.00000161 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A64 A65 A66 A67 A68 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.06647 3.13381 3.52984 3.52087 2.79870 1.87473 2.77439 1.89256 2.79786 2.81636 2.62384 1.92032 1.92036 2.94437 2.09891 2.09166 2.94646 2.09085 2.09475 2.90897 2.08448 2.90098 2.08983 2.65928 2.66140 2.08888 2.09555 2.08510 2.08913 2.08888 2.08386 2.65600 2.06967 2.65416 2.06820 2.70125 2.07114 2.70306 2.07119 2.10092 1.84429 1.90652 1.94307 1.85288 1.79243 1.89552 1.94210 1.98624 1.95590 2.13136 2.11120 2.11098 2.06011 2.10390 1.84104 1.85942 1.89601 1.89671 1.85167 2.08361 1.86071 1.82839 1.88337 1.90919 1.89110 1.94536 1.92800 1.81738 1.93670 1.91314 1.91977 1.94665 1.84486 1.94178 1.90742 1.91433 1.90718 2.07706 2.06392 2.13929 1.94026 1.94353 1.91777 1.88028 1.88998 1.89032 1.94205 1.92753 1.90862 1.90469 1.89723 1.88251 2.07099 2.09058 2.12124 2.06982 2.10118 2.11208 2.10309 2.08978 2.09026 2.10419 2.08934 2.08959 2.10325 2.10122 2.07869 -2.88001 0.89533 1.09369 -1.41415 -0.88241 2.89293 -2.43234 0.62936 -0.14245 2.91924 1.89904 -1.32246 -1.24473 0.91693 2.97735 1.23022 -2.98175 -0.91342 -1.37585 2.75604 0.79296 1.06083 -1.09046 -3.05354 1.21874 -0.91803 -2.92047 -1.22875 2.91767 0.91523 0.01854 -3.11398 3.11375 -0.01876 -1.40299 2.72347 0.59963 0.72181 -1.43491 2.72444 2.72908 0.57236 -1.55148 -1.25043 2.99928 0.90883 0.87512 -1.15836 3.03437 2.92899 0.89551 -1.19494 2.98240 -1.20396 0.89049 -1.13414 0.96268 3.05713 0.98581 3.08264 -1.10610 3.07762 -1.08744 0.98152 -1.10845 1.00966 3.07863 0.98640 3.10452 -1.10970 3.08122 -0.03087 0.02315 -3.08894 -3.08622 0.03915 -0.02756 3.09782 -0.00362 -3.13393 3.10793 -0.02237 0.01243 -3.14112 -3.11284 0.01680 3.14010 -0.01045 -0.01278 3.11985 3.13859 0.00595 0.00895 -3.12369 0.00013 -0.00015 -0.00002 0.00012 -0.00004 0.00000 -0.00009 0.00006 0.00007 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00005 0.00010 0.00001 -0.00010 -0.00002 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00016 -0.00005 -0.00007 -0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00004 -0.00002 -0.00005 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00002 0.00007 -0.00013 0.00003 -0.00001 -0.00003 -0.00010 -0.00004 -0.00007 0.00001 0.00003 0.00003 0.00001 -0.00006 0.00005 0.00009 -0.00013 0.00006 -0.00001 -0.00003 0.00006 0.00004 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00010 -0.00008 0.00016 -0.00003 -0.00016 -0.00009 -0.00024 0.00013 0.00004 -0.00009 0.00002 0.00001 -0.00001 -0.00006 -0.00003 0.00012 -0.00027 0.00011 0.00016 -0.00016 -0.00012 0.00005 0.00002 0.00018 0.00003 -0.00010 -0.00001 0.00009 -0.00002 -0.00002 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-0.00004 0.00005 -0.00001 -0.00003 -0.00004 0.00007 -0.00005 0.00020 0.00002 0.00026 -0.00009 0.00015 -0.00066 -0.00098 -0.00065 -0.00098 -0.00061 -0.00094 0.00145 0.00151 0.00140 0.00075 0.00067 0.00087 0.00000 -0.00053 -0.00014 -0.00025 -0.00078 -0.00039 -0.00113 -0.00132 -0.00142 -0.00084 -0.00103 -0.00112 0.00071 0.00055 -0.00053 -0.00069 -0.00041 -0.00036 -0.00063 0.00000 0.00005 -0.00022 -0.00022 -0.00017 -0.00044 -0.00068 -0.00051 -0.00089 -0.00040 -0.00022 -0.00061 -0.00049 -0.00031 -0.00070 -0.00018 -0.00027 -0.00016 -0.00003 -0.00012 -0.00001 0.00024 0.00015 0.00026 0.00067 0.00068 0.00062 0.00056 0.00057 0.00051 0.00077 0.00078 0.00072 -0.00024 -0.00022 0.00012 0.00014 0.00038 0.00015 0.00003 -0.00020 -0.00018 -0.00002 -0.00020 -0.00004 -0.00012 -0.00011 0.00012 0.00013 -0.00005 0.00010 -0.00022 -0.00006 0.00021 0.00005 0.00019 0.00004 0.00003 -0.00027 0.00012 0.00043 0.00004 0.00001 -0.00006 0.00006 -0.00005 -0.00011 0.00001 -0.00004 -0.00004 0.00000 0.00005 -0.00003 -0.00001 0.00007 -0.00001 -0.00004 0.00009 -0.00005 -0.00001 -0.00007 -0.00007 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 -0.00004 -0.00020 0.00008 -0.00006 0.00018 -0.00008 -0.00029 0.00002 0.00004 -0.00013 -0.00003 -0.00003 0.00000 0.00014 -0.00003 -0.00007 0.00002 0.00002 -0.00012 -0.00010 0.00006 0.00002 0.00002 -0.00004 0.00006 0.00010 -0.00017 -0.00025 0.00001 0.00011 0.00020 -0.00019 -0.00017 -0.00012 0.00017 0.00000 0.00033 0.00001 -0.00016 0.00013 -0.00006 0.00013 0.00006 -0.00006 -0.00001 -0.00006 0.00001 0.00002 0.00010 -0.00004 -0.00005 -0.00005 -0.00007 0.00009 -0.00003 -0.00007 0.00000 0.00006 -0.00003 0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00006 -0.00029 -0.00014 -0.00041 -0.00026 -0.00046 -0.00031 -0.00070 -0.00092 -0.00080 -0.00101 -0.00066 -0.00088 0.00134 0.00130 0.00131 0.00052 0.00051 0.00075 -0.00155 -0.00165 -0.00148 -0.00164 -0.00174 -0.00157 -0.00086 -0.00087 -0.00097 -0.00077 -0.00078 -0.00087 0.00079 0.00079 -0.00074 -0.00074 -0.00136 -0.00121 -0.00154 -0.00127 -0.00112 -0.00145 -0.00139 -0.00124 -0.00157 -0.00050 -0.00028 -0.00079 -0.00047 -0.00025 -0.00076 -0.00041 -0.00020 -0.00071 -0.00006 -0.00009 -0.00004 -0.00005 -0.00008 -0.00004 0.00022 0.00020 0.00024 0.00058 0.00055 0.00056 0.00034 0.00031 0.00032 0.00064 0.00061 0.00063 -0.00009 -0.00003 0.00015 0.00022 0.00010 0.00006 -0.00013 -0.00017 -0.00006 -0.00002 -0.00012 -0.00008 0.00001 -0.00001 0.00006 0.00004 -0.00006 -0.00005 -0.00010 -0.00009 0.00008 0.00007 0.00010 0.00009 3.06650 3.13354 3.52997 3.52130 2.79874 1.87473 2.77432 1.89263 2.79781 2.81625 2.62384 1.92029 1.92032 2.94437 2.09896 2.09163 2.94645 2.09092 2.09474 2.90893 2.08457 2.90092 2.08982 2.65921 2.66133 2.08888 2.09552 2.08508 2.08911 2.08887 2.08385 2.65602 2.06966 2.65416 2.06820 2.70123 2.07112 2.70304 2.07118 2.10099 1.84424 1.90633 1.94315 1.85281 1.79260 1.89544 1.94180 1.98626 1.95594 2.13122 2.11117 2.11095 2.06011 2.10404 1.84101 1.85935 1.89603 1.89673 1.85155 2.08351 1.86077 1.82841 1.88339 1.90914 1.89115 1.94546 1.92783 1.81713 1.93672 1.91325 1.91997 1.94645 1.84470 1.94165 1.90758 1.91433 1.90751 2.07707 2.06376 2.13942 1.94020 1.94366 1.91783 1.88022 1.88997 1.89026 1.94206 1.92755 1.90872 1.90466 1.89718 1.88246 2.07092 2.09067 2.12121 2.06975 2.10118 2.11214 2.10306 2.08980 2.09027 2.10417 2.08937 2.08958 2.10322 2.10119 2.07874 -2.88031 0.89518 1.09329 -1.41441 -0.88287 2.89262 -2.43304 0.62844 -0.14325 2.91823 1.89838 -1.32333 -1.24339 0.91823 2.97865 1.23074 -2.98124 -0.91268 -1.37741 2.75439 0.79149 1.05919 -1.09220 -3.05511 1.21787 -0.91891 -2.92144 -1.22952 2.91689 0.91435 0.01933 -3.11319 3.11302 -0.01950 -1.40435 2.72226 0.59809 0.72054 -1.43603 2.72298 2.72769 0.57111 -1.55305 -1.25092 2.99900 0.90804 0.87465 -1.15861 3.03361 2.92858 0.89532 -1.19565 2.98234 -1.20404 0.89045 -1.13419 0.96261 3.05709 0.98604 3.08284 -1.10586 3.07820 -1.08690 0.98208 -1.10811 1.00998 3.07895 0.98704 3.10513 -1.10908 3.08113 -0.03090 0.02330 -3.08872 -3.08612 0.03922 -0.02768 3.09765 -0.00368 -3.13394 3.10781 -0.02245 0.01244 -3.14112 -3.11278 0.01684 3.14004 -0.01050 -0.01288 3.11976 3.13867 0.00602 0.00905 -3.12360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000031 0.009188 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.132234e-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 R36 R37 R38 R39 1 1 1 1 2 2 3 3 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 4 5 6 12 10 34 11 35 8 9 19 38 39 10 20 21 11 22 23 13 24 14 25 15 16 26 27 28 29 30 31 17 32 18 33 19 36 19 37 1.6227 1.6583 1.8679 1.8632 1.481 0.9921 1.4681 1.0015 1.4806 1.4904 1.3885 1.0162 1.0162 1.5581 1.1107 1.1069 1.5592 1.1064 1.1085 1.5394 1.1031 1.5351 1.1059 1.4072 1.4084 1.1054 1.1089 1.1034 1.1055 1.1054 1.1027 1.4055 1.0952 1.4045 1.0944 1.4294 1.096 1.4304 1.096 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A64 A65 A66 A67 A68 4 4 4 5 5 6 10 11 1 1 8 19 19 38 6 6 6 10 10 20 6 6 6 11 11 22 2 2 2 8 8 13 3 3 3 9 9 14 1 1 15 10 10 10 26 26 27 11 11 11 29 29 30 12 12 17 12 12 18 15 15 19 16 16 19 7 7 17 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 12 6 12 12 34 35 8 9 9 38 39 39 10 20 21 20 21 21 11 22 23 22 23 23 8 13 24 13 24 24 9 14 25 14 25 25 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 36 36 19 37 37 17 18 18 120.3738 105.6698 109.2358 111.3299 106.1621 102.6985 108.6052 111.2739 113.8032 112.0646 122.1177 120.9629 120.9503 118.0355 120.5445 105.4838 106.5368 108.6336 108.6734 106.093 119.3818 106.6107 104.7591 107.909 109.3882 108.352 111.4612 110.4663 104.128 110.965 109.6147 109.9946 111.5346 105.7029 111.2556 109.287 109.6832 109.2732 119.0067 118.2539 122.5721 111.1686 111.3563 109.8802 107.732 108.2878 108.3076 111.2713 110.4391 109.3557 109.131 108.7031 107.8598 118.6587 119.7812 121.5378 118.5917 120.3886 121.013 120.4982 119.7356 119.763 120.5614 119.7106 119.7245 120.5072 120.3909 119.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 5 5 12 12 4 4 5 5 6 6 34 34 34 35 35 35 1 1 1 9 9 9 1 1 1 8 8 8 38 38 39 39 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 2 8 8 8 24 24 24 3 3 3 9 9 9 25 25 25 1 1 16 16 1 1 15 15 12 12 32 32 12 12 33 33 15 15 36 36 16 16 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 9 8 9 8 9 15 16 15 16 15 16 8 13 24 9 14 25 10 20 21 10 20 21 11 22 23 11 22 23 17 18 17 18 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 19 36 19 36 19 37 19 37 7 18 7 18 7 17 7 -165.0127 51.2984 62.664 -81.0248 -50.5586 165.7525 -139.3626 36.0594 -8.1618 167.2602 108.8068 -75.7712 -71.3176 52.5362 170.5894 70.4863 -170.8417 -52.3353 -78.8306 157.9096 45.4335 60.781 -62.4788 -174.9549 69.8284 -52.5993 -167.3308 -70.4022 167.1701 52.4386 1.062 -178.4178 178.4049 -1.0749 -80.3856 156.0433 34.3563 41.3569 -82.2143 156.0987 156.3649 32.7937 -88.8933 -71.6443 171.846 52.0719 50.1405 -66.3692 173.8567 167.8189 51.3092 -68.4649 170.8791 -68.9817 51.0212 -64.9816 55.1577 175.1606 56.4829 176.6221 -63.375 176.3348 -62.306 56.2369 -63.5096 57.8495 176.3924 56.5167 177.8758 -63.5813 176.5409 -1.7689 1.3266 -176.9832 -176.8275 2.2434 -1.5789 177.4919 -0.2073 -179.5607 178.0715 -1.282 0.7122 -179.9727 -178.3526 0.9625 179.9145 -0.599 -0.7322 178.7543 179.828 0.3409 0.513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 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7.009408 8.867724 7.652320 9.774075 4.797625 7.140640 11.227542 4.058480 4.556937 2.661490 3.372540 2.100555 7.528707 5.918571 9.081557 9.318453 7.749936 9.701993 6.155589 7.221933 7.918462 11.548293 11.458627 11.917632 4.793174 5.518797 9.252325 8.920808 2.470645 3.701036 0.000000 6.633120 9.389087 9.826454 7.139284 7.448806 7.272080 1.016209 7.069788 8.678775 8.022096 9.797327 4.796179 7.727902 11.149752 4.556428 4.055876 3.372617 2.659609 2.100443 7.436083 6.012593 8.747682 9.043049 8.223313 9.872795 6.878984 7.686731 8.649017 11.420301 11.250578 11.953698 5.523971 4.782093 9.490493 9.148179 3.702920 2.466973 1.742432 0.000000 0.5783410 0.2049259 0.1738646 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= 225 226 226 226 227 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11122 LenP2D= 34677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 228 228 228 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1275.62119622791 -1275.21667569409 0.404520533828 -1275.92582398291 -0.709148288824 -1276.25547989872 -0.329655915809 -1276.27076798711 -0.015288088388 -1276.29291866972 -0.022150682609 -1276.29399978172 -0.001081112003 -1276.29425140465 -0.000251622936 -1276.29428879601 -0.000037391357 -1276.29429233695 -0.000003540942 -1276.29447135095 -0.000179013995 -1276.29447255506 -0.000001204114 -1276.29447220858 0.000000346477 -1276.29447364280 -0.000001434213 -1276.29447368557 -0.000000042774 -1276.29447368656 -0.000000000991 -1276.29447368699 -0.000000000425 -1276.29447368694 0.000000000044 -1276.29447368696 -0.000000000018 -1276.29447369 19 1.272899463479e+03 -6.563959503398e+03 2.231742705794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13252212e+00 -2.18874087e+00 2.37326157e+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 35 36 37 38 39 16 8 8 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 1 1 0.013113175 -0.047219584 0.101864652 -0.031233031 -0.004486256 -0.006720724 0.000623527 -0.000230431 -0.029913259 0.025533741 0.179212865 -0.044578585 -0.072624107 -0.100065896 -0.116850349 -0.023634725 0.001152300 0.047580033 -0.003737339 0.005252793 -0.005168438 0.018747757 0.001115404 0.000184202 -0.002002467 0.012797558 0.002287752 0.005310348 -0.002511804 -0.007997128 -0.002622227 -0.001886629 0.006789795 0.050367948 -0.029333173 0.013849715 0.003370454 -0.006878282 -0.008209528 -0.004401570 -0.001821950 -0.000084326 -0.014173000 -0.006987185 -0.009920179 -0.005788341 0.016256251 0.005144218 0.005276120 0.003382674 0.002248965 0.001162913 -0.003425171 -0.002178594 0.010965923 -0.009667004 0.006358123 0.001799635 0.002953460 -0.006689892 -0.003848915 -0.001067970 -0.002626215 -0.003385533 -0.007868133 0.000850592 0.004368265 -0.003119516 -0.000590385 0.009197309 0.000243870 0.012929177 -0.000839521 0.007507182 0.006502710 0.005057793 0.001431742 -0.000897484 0.000043267 0.001373219 0.009481070 -0.002573303 -0.002205518 -0.001985502 -0.001752389 -0.000660830 0.009003611 0.003347055 0.005211805 -0.000399386 -0.001177201 -0.003004820 -0.001357260 0.000511281 0.002486189 0.001421412 -0.000902124 -0.000423187 -0.000729123 0.000482056 -0.004420348 0.013540367 0.002229243 0.004692716 0.002002963 0.001832292 -0.005578097 -0.002103169 0.004232388 0.002429403 0.003712224 0.000899049 -0.010798815 -0.004424519 0.006224255 0.006161171 0.007672465 0.179212865 0.027442181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1276.37310440043 -1276.37313349431 -0.000029093875 -1276.37312335395 0.000010140358 -1276.37313454393 -0.000011189979 -1276.37309710031 0.000037443619 -1276.37309813424 -0.000001033931 -1276.37309616267 0.000001971576 -1276.37309857787 -0.000002415201 -1276.37309870727 -0.000000129402 -1276.37309870875 -0.000000001479 -1276.37309870956 -0.000000000813 -1276.37309870962 -0.000000000062 -1276.37309870966 -0.000000000031 -1276.37309871 13 1.271072920396e+03 -6.426472075088e+03 2.164490720026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.294585 -18.766165 -18.757859 -18.757465 -18.715613 -14.038735 -14.034405 -9.984969 -9.958935 -9.953877 -9.945215 -9.939372 -9.938556 -9.930892 -9.930745 -9.923555 -9.922408 -9.901257 -9.864519 -7.885257 -5.904879 -5.903568 -5.902618 -0.966358 -0.933572 -0.887027 -0.872813 -0.868811 -0.838563 -0.798259 -0.711628 -0.709926 -0.707445 -0.677640 -0.643990 -0.633954 -0.589342 -0.581414 -0.564739 -0.541339 -0.510393 -0.505980 -0.503103 -0.483808 -0.454476 -0.441261 -0.436292 -0.429520 -0.422555 -0.418362 -0.404973 -0.400166 -0.394785 -0.385552 -0.380814 -0.371175 -0.369265 -0.363768 -0.349533 -0.333802 -0.332557 -0.328036 -0.319342 -0.315720 -0.306946 -0.298154 -0.283505 -0.258964 -0.255411 -0.250703 -0.238311 -0.237100 -0.232457 -0.226282 -0.206048 -0.199805 -0.176654 -0.081877 -0.068243 -0.064165 -0.008197 0.000531 0.015548 0.034040 0.036615 0.075037 0.077016 0.080597 0.085830 0.086905 0.098310 0.107013 0.111120 0.114984 0.120565 0.135217 0.136618 0.144783 0.149757 0.151339 0.152956 0.162964 0.168090 0.175078 0.183587 0.189609 0.196017 0.203411 0.207689 0.212029 0.219949 0.222475 0.227447 0.246285 0.248766 0.255473 0.264772 0.268816 0.281832 0.283774 0.291865 0.309286 0.312200 0.322437 0.323482 0.326478 0.334755 0.337388 0.345180 0.349208 0.354641 0.361682 0.368139 0.371592 0.376445 0.389149 0.396488 0.402920 0.404769 0.408362 0.411094 0.418229 0.429019 0.437803 0.448915 0.465655 0.479382 0.484022 0.493250 0.502957 0.530195 0.561229 0.592746 0.598829 0.601404 0.615797 0.622930 0.632329 0.635312 0.654635 0.668508 0.686336 0.702892 0.716478 0.719247 0.750696 0.771241 0.774264 0.778041 0.807538 0.812906 0.829352 0.858846 0.864310 0.873211 0.882554 0.887829 0.894170 0.904553 0.908942 0.920117 0.934764 0.953598 0.963067 0.989398 0.992951 1.000718 1.019519 1.024485 1.059342 1.063963 1.080940 1.086599 1.108122 1.112238 1.123176 1.148958 1.150740 1.166408 1.180226 1.186068 1.235691 1.256098 1.289664 1.299531 1.326201 1.351420 1.383618 1.424481 1.447657 1.469570 1.498521 1.556681 1.673945 1.748916 5.096297 5.149422 5.203433 7.424160 22.266673 22.455925 22.500765 22.518935 22.549592 22.595012 22.607229 22.626969 22.649138 22.670533 22.683243 22.750926 31.463148 31.482005 41.451098 41.457833 41.487264 41.560515 191.671800 121.098265 29.118748 29.119093 29.118546 29.118346 22.046791 22.048241 15.958055 15.960564 15.953058 15.957324 15.954859 15.954774 15.954991 15.955204 15.960588 15.957525 15.956080 15.956183 18.407892 17.470783 17.475850 17.476476 2.526341 2.507349 2.493936 1.853648 2.831117 1.980310 1.609947 1.667315 1.830126 1.621679 1.592436 2.065142 1.641825 1.420649 1.598499 1.652775 1.692823 1.448177 1.363064 1.390007 1.570522 1.770377 1.499568 1.485955 1.560539 1.456536 1.404476 1.276295 1.404250 1.360403 2.005538 1.418069 1.112508 1.415712 1.548960 1.155465 1.327668 1.324283 1.262489 1.241381 1.452763 1.317059 1.269862 1.971587 1.801269 1.595830 1.927678 2.188860 2.142884 2.311063 2.305195 1.574917 2.129010 2.182088 3.204264 2.043954 1.397623 2.648150 2.691570 2.773810 1.397117 1.408209 1.447625 1.545960 1.300826 1.661769 1.347778 1.620271 1.380030 1.505921 1.369918 1.230685 1.285794 1.298171 1.371270 1.554869 1.360847 1.553853 1.346797 1.291166 1.165370 1.456110 1.439195 1.436887 1.622228 1.119276 1.246210 1.473610 1.295101 1.386419 1.634864 1.744852 1.238603 1.583166 1.417660 1.398469 1.448493 1.616237 1.504821 1.505930 1.847447 1.517328 1.730490 1.920063 1.738631 1.698714 1.713204 1.806815 1.893090 1.696589 1.772286 2.156587 2.139506 1.845878 2.113568 2.459098 1.950799 1.865653 2.109890 2.053455 2.215011 2.108745 2.448729 1.934361 2.005992 1.856296 2.271527 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2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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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 H H 0.920373 -0.451465 -0.467954 -0.508087 -0.559542 -0.312717 -0.687248 -0.405661 -0.374193 -0.027830 -0.052839 -0.108921 -0.734440 -0.692682 -0.229557 -0.208750 -0.393528 -0.389942 0.512043 0.229364 0.244579 0.268348 0.213085 0.260500 0.262826 0.228283 0.201535 0.249351 0.192334 0.220269 0.239533 0.289764 0.279735 0.328615 0.367239 0.232730 0.232331 0.316112 0.316407 0.00000 3.12619261e+00 -2.30657517e+00 2.74236411e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9460 -5.8627 6.9704 12.0870 -94.1074 -123.8857 -123.9198 -5.0896 -5.9605 7.6886 19.8636 -9.9147 -9.9489 -5.0896 -5.9605 7.6886 284.7662 -95.2225 -15.4921 33.3106 -66.1098 50.8113 -5.1046 -36.8257 3.4280 6.0583 -4453.0781 -1823.0909 -841.7297 112.9582 261.1933 376.7549 240.9940 -7.0964 161.4352 -1143.3005 -1081.6520 -450.3958 139.7749 -24.3512 201.5873 0 -1276.3730987 6.778E-9 4.663E-5 14.7680726,-7.3713405,-7.3967322,-3.7839569,-4.4314688,5.7162778 C01 [X(C12H20N2O4S1)] 3.1261926 -2.3065752 2.7423641 @ -0.000211059 -0.000175470 -0.000056543 0.000041398 -0.000094545 -0.000013965 -0.000096658 0.000100546 0.000069223 0.000019502 0.000126372 -0.000011795 0.000087053 0.000074428 0.000098744 0.000045788 0.000051081 -0.000039779 0.000024318 -0.000004000 -0.000011579 -0.000075921 -0.000083065 -0.000037868 -0.000050489 -0.000050710 -0.000025605 0.000018879 0.000049784 0.000049260 0.000009412 -0.000028244 -0.000014481 0.000179836 -0.000082648 0.000034047 -0.000026136 0.000001924 0.000037959 0.000021185 0.000016685 -0.000028039 -0.000029455 0.000019027 -0.000011176 -0.000024880 0.000019320 -0.000035669 0.000004890 -0.000005698 -0.000006644 0.000009655 -0.000000920 -0.000000937 -0.000019084 0.000003925 0.000005910 0.000030158 0.000021159 0.000021913 -0.000000668 0.000003208 0.000005009 0.000029115 0.000023743 0.000007365 -0.000000914 0.000009797 0.000003761 -0.000050198 0.000027417 -0.000036054 0.000044779 0.000002615 -0.000024345 0.000002208 0.000010787 -0.000003248 0.000005368 -0.000017472 -0.000014651 0.000011675 -0.000000608 0.000007479 -0.000000325 0.000007360 -0.000003614 -0.000012481 -0.000000675 0.000003769 -0.000007242 0.000008355 0.000013678 -0.000000198 0.000001190 0.000000530 0.000001534 -0.000002224 0.000000828 -0.000000002 0.000014233 0.000009112 0.000051258 -0.000053095 0.000030994 -0.000002085 0.000007182 -0.000001420 -0.000002428 -0.000007507 -0.000007360 -0.000010569 0.000017233 0.000000810 -0.000017219 -0.000010489 -0.000015618 268.20439999999985 AuxInfo=1/0/N:13,14,17,18,15,16,8,9,10,11,19,12,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.1,18.1/rA:39SOOO1O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s6;s6;s2s8;s3s9;s1;s10;s11;s12;s12;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s2;s3;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000225106 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H20N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,8,9,10,11,19,12,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.1,18.1/rA:39SOOO1O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s6;s6;s2s8;s3s9;s1;s10;s11;s12;s12;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s2;s3;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29006.inp" -scrdir="/scratch/" chk=000225106-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225106 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 32 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000081 0.106945 0.027678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.156862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.5353389775 238 548 238 77 77 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:13,14,17,18,15,16,8,9,10,11,19,12,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.1,18.1/rA:39SOOO1O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s6;s6;s2s8;s3s9;s1;s10;s11;s12;s12;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s2;s3;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.624763 0.000000 3.208086 4.208036 0.000000 1.622706 5.858197 3.463213 0.000000 1.658341 4.493204 2.887537 2.846862 0.000000 1.867913 3.327871 3.231021 2.785609 2.914215 0.000000 6.055621 8.730974 9.210497 6.729121 6.705696 6.773595 0.000000 2.813096 2.511887 4.165990 4.098383 3.422881 1.480563 6.499499 0.000000 2.793166 3.413510 2.503408 3.140768 3.579807 1.490356 8.217796 2.599907 0.000000 3.604347 1.481008 4.138875 5.051094 3.478915 2.639026 7.319669 1.558095 3.336626 0.000000 3.458985 3.173633 1.468144 3.908898 3.533038 2.632957 9.228013 3.395917 1.559199 3.431394 0.000000 1.863162 5.464353 5.035235 2.845467 2.818079 2.913850 4.194325 3.205629 4.257731 4.147439 5.140991 0.000000 4.642703 2.481391 5.585596 6.200958 4.410776 3.902471 6.971749 2.552178 4.812326 1.539359 4.963436 4.636782 0.000000 4.842823 4.099490 2.394168 4.955708 4.988216 3.916272 10.636909 4.693717 2.523673 4.732436 1.535130 6.554106 6.239153 0.000000 2.827446 5.711565 5.703784 4.026304 3.035423 3.875556 3.728795 3.743545 5.253561 4.260599 5.892928 1.407230 4.346810 7.393140 0.000000 2.817644 6.368024 5.971055 3.194405 4.108460 3.520579 3.728181 3.909074 4.792341 5.141591 5.953348 1.408352 5.598043 7.230113 2.469348 0.000000 4.134843 6.792203 7.102315 5.162212 4.427396 5.052024 2.446680 4.764379 6.490565 5.321409 7.237435 2.419266 5.094439 8.726463 1.405497 2.840014 0.000000 4.127038 7.348107 7.317101 4.544409 5.220005 4.782543 2.446098 4.891278 6.121186 6.045072 7.284364 2.418550 6.190896 8.586723 2.838693 1.404519 2.465386 0.000000 4.667344 7.549906 7.826040 5.391935 5.367323 5.442236 1.388473 5.270594 6.877003 6.136153 7.863064 2.805856 5.979184 9.274938 2.461296 2.462060 1.429439 1.430400 0.000000 3.723213 2.618389 4.834380 4.788656 4.493529 2.074546 6.970810 1.110696 2.844724 2.183391 3.798275 4.029147 2.972234 4.840926 4.651713 4.443618 5.518302 5.339722 5.831371 0.000000 2.828690 3.416317 4.918852 4.191101 3.517814 2.085687 5.422862 1.106857 3.476369 2.181084 4.357937 2.535401 2.588303 5.716554 2.919339 3.188185 3.767815 3.975099 4.232839 1.772101 0.000000 2.860594 4.516688 2.660065 2.593696 3.864201 2.094786 8.362083 3.466571 1.106432 4.354787 2.171700 4.387431 5.800868 2.788577 5.547690 4.732722 6.762415 6.110748 7.018705 3.714935 4.166639 0.000000 3.726853 3.325924 3.439710 4.071559 4.580456 2.071631 8.643561 2.763287 1.108494 3.548575 2.192574 4.942096 4.938151 2.687781 5.940761 5.310576 7.079074 6.556732 7.361135 2.556573 3.713314 1.795904 0.000000 3.230395 2.051252 3.478515 4.695672 2.657709 2.775751 7.457612 2.190502 3.370853 1.103060 3.133234 4.021640 2.178892 4.542732 4.043285 5.208280 5.248133 6.186144 6.218501 3.065982 2.710744 4.290537 3.878167 0.000000 3.822574 2.218941 2.134394 4.635359 3.626203 2.863452 9.239325 3.119473 2.194458 2.701214 1.105888 5.311907 4.172330 2.168025 5.850516 6.248496 7.166176 7.491400 7.909537 3.524912 4.127651 3.087756 2.582003 2.433780 0.000000 4.425502 3.441786 5.875438 6.030487 4.144716 4.089489 6.062070 2.853238 5.223163 2.195551 5.472834 4.072570 1.105389 6.869433 3.514978 5.076815 4.133864 5.517801 5.117428 3.474374 2.479167 6.099779 5.501746 2.513858 4.804270 0.000000 5.249413 2.832065 6.330995 6.733770 5.292712 4.251165 7.020249 2.778468 5.165346 2.200592 5.522218 5.074740 1.108918 6.690029 4.885556 5.810705 5.452225 6.288740 6.133394 2.795790 2.746503 6.157846 5.073658 3.108464 4.765983 1.788365 0.000000 5.440005 2.665943 5.936094 7.005479 4.929044 4.767483 7.845934 3.509020 5.497090 2.177672 5.364790 5.566562 1.103386 6.554127 5.153424 6.617068 5.897393 7.205936 6.896085 3.903506 3.662282 6.524925 5.627873 2.537557 4.431232 1.790192 1.793278 0.000000 5.438742 3.921916 3.377933 5.644499 5.717151 4.175473 10.943081 4.741917 2.807674 4.795370 2.193209 7.006585 6.231961 1.105518 7.857616 7.594082 9.131818 8.903587 9.616761 4.641430 5.819517 3.227436 2.513606 4.842617 2.502009 6.986347 6.519597 6.541492 0.000000 4.955884 5.050170 2.661791 4.701830 5.298622 4.203925 10.803758 5.235113 2.747945 5.522400 2.182585 6.703000 7.055762 1.105390 7.680471 7.236797 9.001062 8.624330 9.437661 5.376964 6.183600 2.557003 2.972294 5.314384 3.090350 7.599664 7.488552 7.467153 1.801400 0.000000 5.503298 4.485604 2.593489 5.666069 5.343170 4.769390 11.383925 5.445804 3.484214 5.214555 2.166740 7.263277 6.666575 1.102732 7.980005 8.061451 9.348990 9.416428 10.013491 5.679208 6.465150 3.764048 3.729528 4.877062 2.517702 7.313001 7.212649 6.817877 1.794443 1.784820 0.000000 2.934549 5.360913 5.327954 4.296271 2.523405 4.021235 4.629727 3.810062 5.279823 3.928252 5.630189 2.170444 3.989561 7.159859 1.095221 3.450556 2.187524 3.933070 3.463683 4.832365 3.176149 5.677485 6.037691 3.492180 5.470086 3.146438 4.733828 4.617868 7.681291 7.544803 7.613868 0.000000 2.928569 6.534834 5.830229 2.825907 4.463236 3.405476 4.622668 4.093313 4.449739 5.478052 5.748989 2.177317 6.146158 6.869301 3.454104 1.094447 3.933977 2.180480 3.460275 4.474536 3.601386 4.194089 4.903370 5.584062 6.202006 5.785316 6.305988 7.183109 7.207043 6.739338 7.771810 4.341215 0.000000 5.267566 0.992063 5.079055 6.478446 5.322529 3.781990 8.885122 2.778256 3.915324 2.028569 3.914897 5.914389 2.601953 4.680219 6.175249 6.674837 7.130042 7.561835 7.779355 2.504006 3.604518 5.012447 3.567124 2.878229 3.050904 3.657032 2.546239 2.820798 4.291304 5.603110 5.141900 5.934591 6.819715 0.000000 2.626414 4.118511 1.001500 3.198217 1.943240 3.041973 8.475315 3.844389 2.801551 3.739509 2.055581 4.362448 5.066803 3.290470 4.873593 5.442759 6.278921 6.728529 7.103043 4.692566 4.438310 3.059781 3.822434 2.921217 2.396140 5.207225 5.905788 5.426610 4.181256 3.621703 3.488330 4.411143 5.467019 5.036817 0.000000 4.995590 7.264250 7.778188 6.105986 4.997263 5.914105 2.689564 5.476056 7.342809 5.786881 7.957050 3.415583 5.323618 9.475145 2.169042 3.935908 1.096002 3.459689 2.190878 6.248121 4.490353 7.687612 7.937146 5.667344 7.780048 4.263141 5.715114 5.982112 9.887645 9.821508 10.023322 2.522135 5.029728 7.600896 6.895402 0.000000 4.984921 8.165501 8.123973 5.164894 6.207174 5.502560 2.687556 5.669629 6.757468 6.931397 8.032687 3.415138 7.087916 9.246378 3.934669 2.167915 3.459325 1.096028 2.191348 5.965288 4.795107 6.651596 7.097393 7.149194 8.304828 6.466641 7.073290 8.132383 9.511530 9.203686 10.134814 5.028905 2.511716 8.305759 7.610445 4.367245 0.000000 6.637869 9.089570 9.715849 7.431487 7.078095 7.400985 1.016192 7.009408 8.867725 7.652320 9.774076 4.797626 7.140641 11.227542 4.058480 4.556936 2.661490 3.372540 2.100555 7.528707 5.918572 9.081558 9.318453 7.749937 9.701993 6.155589 7.221934 7.918462 11.548293 11.458627 11.917632 4.793174 5.518797 9.252325 8.920808 2.470645 3.701035 0.000000 6.633120 9.389086 9.826454 7.139284 7.448806 7.272079 1.016210 7.069788 8.678776 8.022096 9.797327 4.796180 7.727902 11.149751 4.556428 4.055876 3.372617 2.659609 2.100442 7.436083 6.012593 8.747682 9.043048 8.223313 9.872795 6.878984 7.686732 8.649017 11.420300 11.250578 11.953698 5.523970 4.782093 9.490492 9.148179 3.702920 2.466973 1.742432 0.000000 C12H20N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:13,14,17,18,15,16,8,9,10,11,19,12,7,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,17.1,18.1/rA:39SOOO1O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s6;s6;s2s8;s3s9;s1;s10;s11;s12;s12;s15;s16;s7s17s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s2;s3;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5783410 0.2049259 0.1738646 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= 12561 NPrTT= 62586 LenC2= 11122 LenP2D= 34677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1275.65460356234 -1274.90867533210 0.745928230241 -1275.77519949397 -0.866524161878 -1276.20799621739 -0.432796723412 -1276.22307204937 -0.015075831986 -1276.35314229492 -0.130070245551 -1276.36654749634 -0.013405201419 -1276.37227217824 -0.005724681895 -1276.37299816562 -0.000725987388 -1276.37306975414 -0.000071588512 -1276.37307815597 -0.000008401836 -1276.37307960427 -0.000001448303 -1276.37306317943 0.000016424840 -1276.37306434242 -0.000001162989 -1276.37306287223 0.000001470190 -1276.37306469224 -0.000001820010 -1276.37306472974 -0.000000037494 -1276.37306473141 -0.000000001669 -1276.37306473166 -0.000000000252 -1276.37306473173 -0.000000000067 -1276.37306473174 -0.000000000013 -1276.37306473173 0.000000000011 -1276.37306473 22 1.271073124021e+03 -6.426472293029e+03 2.164490765298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.75D+02 1.40D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.92D+02 3.22D+00. 117 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.55D-01 1.13D-01. 117 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.55D-04 1.87D-03. 74 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.22D-08 1.09D-05. 7 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 9.40D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 7.42D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.274 16.255 159.609 -0.998 11.643 149.293 429.174 40.110 316.037 -9.269 42.069 344.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4492.400S 2017-12-10T13:05:34.000+01:00 -88.29459 -18.76616 -18.75783 -18.75746 -18.71561 -14.03874 -14.03440 -9.98497 -9.95893 -9.95388 -9.94521 -9.93938 -9.93857 -9.93090 -9.93075 -9.92355 -9.92240 -9.90125 -9.86452 -7.88526 -5.90488 -5.90357 -5.90262 -0.96636 -0.93357 -0.88702 -0.87282 -0.86881 -0.83856 -0.79826 -0.71163 -0.70993 -0.70745 -0.67764 -0.64399 -0.63395 -0.58934 -0.58142 -0.56474 -0.54134 -0.51039 -0.50598 -0.50311 -0.48381 -0.45447 -0.44126 -0.43629 -0.42952 -0.42256 -0.41836 -0.40498 -0.40016 -0.39478 -0.38555 -0.38081 -0.37118 -0.36926 -0.36377 -0.34953 -0.33380 -0.33256 -0.32804 -0.31934 -0.31572 -0.30695 -0.29815 -0.28351 -0.25896 -0.25541 -0.25069 -0.23831 -0.23710 -0.23245 -0.22627 -0.20605 -0.19980 -0.17665 -0.08188 -0.06825 -0.06417 -0.00820 0.00052 0.01556 0.03404 0.03661 0.07505 0.07702 0.08059 0.08583 0.08690 0.09832 0.10702 0.11112 0.11499 0.12057 0.13522 0.13661 0.14478 0.14975 0.15135 0.15296 0.16297 0.16809 0.17507 0.18360 0.18961 0.19602 0.20341 0.20768 0.21203 0.21996 0.22247 0.22745 0.24629 0.24876 0.25546 0.26477 0.26881 0.28182 0.28378 0.29187 0.30930 0.31221 0.32243 0.32346 0.32647 0.33475 0.33739 0.34517 0.34922 0.35467 0.36169 0.36814 0.37157 0.37645 0.38913 0.39647 0.40292 0.40478 0.40834 0.41109 0.41821 0.42901 0.43777 0.44893 0.46568 0.47939 0.48400 0.49324 0.50296 0.53020 0.56125 0.59275 0.59883 0.60140 0.61579 0.62292 0.63232 0.63532 0.65463 0.66850 0.68635 0.70288 0.71649 0.71927 0.75069 0.77123 0.77427 0.77805 0.80755 0.81293 0.82935 0.85884 0.86431 0.87321 0.88255 0.88783 0.89419 0.90454 0.90894 0.92012 0.93476 0.95358 0.96306 0.98940 0.99295 1.00068 1.01951 1.02448 1.05933 1.06397 1.08094 1.08660 1.10813 1.11224 1.12317 1.14896 1.15073 1.16641 1.18024 1.18607 1.23569 1.25610 1.28966 1.29953 1.32621 1.35142 1.38362 1.42448 1.44766 1.46956 1.49854 1.55670 1.67395 1.74893 5.09631 5.14944 5.20342 7.42416 22.26667 22.45593 22.50077 22.51893 22.54959 22.59502 22.60723 22.62697 22.64914 22.67053 22.68324 22.75092 31.46314 31.48201 41.45111 41.45784 41.48727 41.56052 191.67180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O 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 H H 0.920273 -0.451525 -0.467973 -0.508051 -0.559549 -0.312881 -0.687316 -0.405395 -0.374236 -0.027630 -0.052616 -0.108937 -0.734528 -0.692738 -0.229575 -0.208636 -0.393656 -0.389941 0.512169 0.229325 0.244508 0.268332 0.213120 0.260451 0.262736 0.228293 0.201544 0.249352 0.192350 0.220281 0.239549 0.289757 0.279701 0.328596 0.367213 0.232754 0.232338 0.316121 0.316417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N C C C C C C C C C C C C 0.920273 -0.122929 -0.100760 -0.508051 -0.559549 -0.312881 -0.054778 0.068438 0.107216 0.232822 0.210120 -0.108937 -0.055339 -0.040558 0.060182 0.071065 -0.160902 -0.157602 0.512169 0.00000 3.47760015e+00 2.66509877e+00 -1.84907168e+00 2.67273778e+02 1.62549849e+01 1.59609290e+02 -9.98265737e-01 1.16431970e+01 1.49293046e+02 -10.5349 -5.1453 -0.0013 -0.0011 0.0015 9.3768 26.4324 36.3027 40.6422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0544 36.0601 40.5455 51.6216 63.0319 79.8229 99.7387 116.5907 144.8699 158.7525 173.8753 194.6962 201.6328 214.3373 226.6443 240.0103 261.0732 273.8374 287.1511 301.1605 318.7021 344.2779 374.5707 393.9064 402.9919 412.0477 412.9335 422.5545 429.2545 436.3063 441.6364 465.3504 516.6929 524.2507 585.6717 614.2772 623.4707 682.0517 718.2904 777.3394 793.3600 808.3883 811.3607 815.5031 836.0944 842.8771 877.8613 900.1409 912.9712 920.2992 945.7562 946.9347 972.4713 983.1403 1017.7663 1021.6208 1054.3594 1056.3595 1066.6141 1102.4633 1113.7720 1124.7289 1130.4257 1149.6874 1183.9897 1208.9708 1265.0608 1280.2331 1290.3667 1299.8755 1301.1730 1320.0275 1323.2563 1346.8603 1355.7213 1378.7020 1380.0614 1390.4048 1395.4623 1397.9483 1406.5601 1421.4225 1434.1796 1457.3176 1469.0054 1474.0263 1480.1302 1491.3827 1583.8489 1614.9104 1649.1567 2959.8408 2969.2926 2983.0507 2987.9822 3020.3087 3030.0597 3048.9308 3058.9442 3071.7162 3085.2476 3094.5001 3101.3403 3133.3883 3136.0096 3158.5881 3166.1053 3350.4506 3537.8455 3560.9704 3699.5443 4.4387 3.9992 4.1877 4.0448 4.1620 4.2575 4.6890 5.4056 5.2726 5.3351 5.0345 2.0802 1.5904 3.2059 1.9070 6.6302 1.5778 1.4909 2.3158 5.2396 5.3662 3.3468 4.4887 3.3374 3.5051 1.1038 2.4411 3.5612 2.0744 1.8054 1.5649 4.3982 3.2694 2.8542 5.5235 4.7346 6.8763 1.2702 2.9892 6.6510 2.9448 3.6941 3.4840 1.3045 1.8007 3.2196 1.8217 2.2343 1.9090 14.1977 2.1605 1.3782 1.3437 4.5386 1.4179 1.4354 2.5562 2.5350 2.3164 2.2945 2.0693 2.1647 1.1957 3.0537 1.1196 1.4240 1.2873 1.1756 1.2841 1.3022 1.2551 1.2606 2.4927 1.2168 1.1799 1.2453 1.2299 1.2058 1.4054 4.8925 1.0989 1.0768 3.8169 1.0490 1.0524 1.0464 1.0461 2.9451 7.3450 4.7532 1.2278 1.0624 1.0403 1.0546 1.0409 1.0859 1.0957 1.0909 1.1016 1.0939 1.0997 1.0992 1.0992 1.0889 1.0892 1.0958 1.0963 1.0686 1.0659 1.0453 1.1040 0.0018 0.0031 0.0041 0.0064 0.0097 0.0160 0.0275 0.0433 0.0652 0.0792 0.0897 0.0465 0.0381 0.0868 0.0577 0.2250 0.0634 0.0659 0.1125 0.2800 0.3211 0.2337 0.3711 0.3051 0.3354 0.1104 0.2452 0.3746 0.2252 0.2025 0.1798 0.5612 0.5143 0.4622 1.1163 1.0526 1.5748 0.3481 0.9087 2.3679 1.0921 1.4223 1.3513 0.5112 0.7417 1.3477 0.8272 1.0666 0.9375 7.0848 1.1386 0.7281 0.7487 2.5846 0.8654 0.8827 1.6742 1.6667 1.5527 1.6431 1.5124 1.6134 0.9002 2.3781 0.9247 1.2263 1.2138 1.1353 1.2597 1.2964 1.2520 1.2941 2.5717 1.3005 1.2777 1.3947 1.3802 1.3734 1.6125 5.6333 1.2809 1.2819 4.6256 1.3127 1.3381 1.3395 1.3503 3.8594 10.8559 7.3035 1.9674 5.4835 5.4038 5.5292 5.4753 5.8365 5.9270 5.9750 6.0731 6.0810 6.1673 6.2016 6.2290 6.2990 6.3112 6.4409 6.4751 7.0676 7.8607 7.8099 8.9026 0.5926 1.7958 1.0364 1.5434 2.3435 2.5568 2.2375 1.7080 3.9846 2.6477 5.7650 3.9412 2.7797 35.6296 13.8868 18.3499 27.0796 72.3490 8.4418 8.5403 1.4545 5.1584 54.1189 24.0747 11.3732 1.5779 1.9457 25.2168 22.3309 47.9388 256.1175 62.7573 24.4598 10.5055 50.6320 184.4900 3.3418 146.9040 0.9262 48.7370 17.6425 5.5598 20.8024 4.7695 56.6854 86.9648 3.9688 14.3938 6.5332 76.6482 22.0168 0.0669 0.9767 4.2957 75.2451 1.0597 56.2461 53.5723 21.4253 27.4231 18.2609 21.1004 15.1183 20.3254 43.7468 14.4810 7.3501 54.8452 29.2165 6.5729 3.0174 14.2076 62.7248 4.9352 4.2840 21.7227 10.5117 20.4014 31.4018 7.6502 14.5277 12.3470 1.3917 8.1945 4.5572 13.2817 9.0139 76.9656 7.2111 167.0230 275.6376 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