Gaussian 09 GINC-KIMIK2079 CBGUSER 000195047 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 416.98718299999985 0 1 AuxInfo=1/0/N:25,24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,11,16,10,5,4,6,3,2,1/E:(11,12)(14,15)/CRV:13.1,16.1,18.1,23.4,24.4,25.4/rA:42P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s10;s19;s20;s21;s22;s23;s24;s7;s8;s9;s11;s12;s13;s14;s15;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1960.inp" -scrdir="/scratch/" chk=000195047.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 000195047 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 19 19 19 20 20 21 21 21 22 23 23 24 25 25 25 6 10 11 16 4 12 13 17 5 14 15 18 19 20 21 22 32 23 33 24 34 25 35 36 37 38 39 20 22 26 23 27 22 24 28 29 24 30 31 40 41 42 1.652 1.6203 1.6645 1.4611 1.6469 1.6396 1.6276 1.5052 1.6435 1.631 1.6224 1.5155 1.4545 1.454 1.4405 1.4345 0.982 1.4327 0.9944 1.4217 0.9997 1.4564 0.9888 0.9959 1.0254 0.9963 1.0246 1.5489 1.5481 1.1194 1.543 1.1282 1.5455 1.5458 1.1145 1.1236 1.5555 1.1163 1.1181 1.0987 1.106 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 6 6 6 10 10 11 4 4 4 12 12 13 5 5 5 14 14 15 2 3 1 22 23 24 1 1 2 2 3 3 4 4 4 20 20 22 5 5 5 19 19 23 6 6 6 22 22 24 7 7 7 19 19 21 8 8 8 20 20 24 9 9 9 21 21 23 10 10 10 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 16 11 16 16 12 13 17 13 17 17 14 15 18 15 18 18 19 20 21 32 33 34 25 35 36 37 38 39 20 22 26 22 26 26 19 23 27 23 27 27 22 24 28 24 28 28 19 21 29 21 29 29 20 24 30 24 30 30 21 23 31 23 31 31 40 41 42 41 42 42 100.1704 99.9467 118.5865 105.9097 116.7019 113.2813 101.1209 105.6013 113.1011 95.6338 111.017 126.409 105.3841 104.7789 111.6706 97.138 108.9269 126.4512 117.2776 115.5018 120.5841 110.4815 109.5305 109.5064 116.2405 117.0062 116.7738 116.0563 117.2244 116.3574 109.4638 100.8501 111.4717 114.1367 109.9958 110.6441 107.524 101.6189 112.7576 113.2875 110.9111 110.4281 109.015 103.6768 111.617 110.6891 111.1698 110.4319 108.2289 103.4521 110.5319 114.136 109.1945 111.1284 103.9792 108.7861 108.1172 114.3588 109.9211 111.2589 110.0053 108.0105 104.0239 113.6415 109.5592 111.1506 102.1143 110.8638 111.1775 110.0668 110.9871 111.2896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 10 11 16 6 11 16 6 10 16 12 13 17 4 13 17 4 12 17 14 15 18 5 15 18 5 14 18 2 2 2 3 3 3 1 1 1 32 32 32 33 33 33 34 34 34 1 1 1 4 4 4 22 22 22 26 26 26 4 4 4 20 20 20 26 26 26 5 5 5 19 19 19 27 27 27 6 6 6 24 24 24 28 28 28 6 6 6 22 22 22 28 28 28 8 8 8 20 20 20 30 30 30 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 6 6 6 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 21 21 21 25 25 25 35 35 35 19 19 19 36 36 36 37 37 37 20 20 20 38 38 38 39 39 39 20 22 26 19 23 27 22 24 28 19 21 29 20 24 30 21 23 31 40 41 42 5 23 27 5 23 27 5 23 27 7 21 29 7 21 29 7 21 29 8 24 30 8 24 30 8 24 30 7 19 29 7 19 29 7 19 29 9 23 31 9 23 31 9 23 31 9 21 31 9 21 31 9 21 31 149.138 40.825 -82.7169 -47.1978 56.3122 -176.5723 -149.2245 107.1015 -22.0455 -106.0555 154.8094 12.7098 -95.5613 11.5849 144.1814 -84.7677 172.0074 50.6384 -99.316 158.8032 18.8048 -69.6939 37.8293 170.3569 -75.6299 176.3383 56.4107 -86.3405 153.0402 35.5794 -91.9324 148.8464 30.6387 -86.0042 156.0617 37.1872 85.8887 -152.683 -33.6475 -169.9705 -47.7191 73.2287 52.076 -72.4737 169.3443 -176.66 66.1228 -58.2354 91.0498 -157.4909 -32.6546 -156.7938 -45.3345 79.5018 -31.7519 79.7074 -155.4563 -130.9937 114.4267 -10.6191 111.7698 -2.8099 -127.8556 -12.9276 -127.5073 107.447 -82.2619 159.2481 33.2734 162.7034 44.2135 -81.7613 37.6065 -80.8834 153.1418 -179.3262 -61.963 62.0506 -65.9056 51.4576 175.4713 57.2159 174.5791 -61.4072 -56.9334 64.3027 -170.701 -173.6988 -52.4627 72.5335 62.7534 -176.0105 -51.0142 11.4487 -110.8962 124.9645 127.1771 4.8322 -119.3071 -107.5496 130.1055 5.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 19306 NPrTT= 95839 LenC2= 16570 LenP2D= 49821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.16D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00248 0.00331 0.00355 0.00688 0.00857 0.00942 0.01102 0.01160 0.01284 0.01562 0.01885 0.02263 0.02440 0.02540 0.02664 0.03123 0.03375 0.03820 0.04276 0.04378 0.04560 0.04711 0.04970 0.05015 0.05646 0.06041 0.06142 0.06747 0.07088 0.07243 0.07717 0.08025 0.08173 0.08379 0.09687 0.10449 0.10723 0.11248 0.11504 0.11790 0.12427 0.12718 0.13001 0.13528 0.13588 0.14374 0.15199 0.15620 0.15682 0.15881 0.15991 0.16005 0.16111 0.16484 0.16577 0.16732 0.16968 0.17229 0.17974 0.18297 0.19005 0.19446 0.19907 0.20190 0.21128 0.21188 0.22393 0.22827 0.23509 0.24399 0.25616 0.26550 0.27203 0.27589 0.28534 0.28649 0.29806 0.30400 0.31061 0.31378 0.31682 0.31947 0.32156 0.32232 0.33029 0.33829 0.33945 0.34781 0.35029 0.36447 0.37213 0.37871 0.38209 0.40085 0.40629 0.41469 0.41600 0.42234 0.43515 0.44192 0.45286 0.46641 0.47165 0.47692 0.47844 0.48185 0.48524 0.49504 0.49720 0.51004 0.51418 0.56122 0.60197 0.61936 0.69996 0.83544 0.86253 1.59911 5.23077 RFO step: Lambda=-2.12546522D-06. 1 2 3 0.00175335 0.00000494 0.00000000 0.00000183 0.00000073 0.00000073 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 R40 R41 R42 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 A69 A70 A71 A72 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 D95 D96 D97 D98 D99 D100 D101 D102 3.30664 3.19022 3.28327 2.98366 3.28547 3.22058 3.17643 3.03563 3.28329 3.16831 3.16418 3.04790 2.80221 2.77675 2.81707 2.78403 1.86956 2.78350 1.90371 2.77518 1.88603 2.83605 1.87389 1.87241 2.03440 1.93668 1.94801 2.88727 2.94090 2.09267 2.89502 2.09207 2.91858 2.95269 2.08656 2.08877 2.96430 2.08278 2.07802 2.07748 2.07933 2.08522 1.77859 1.70711 2.03719 1.88258 2.00559 2.01621 1.63937 1.84603 2.12544 1.81884 1.97172 2.00825 1.85637 1.72245 1.91614 1.88517 2.01767 2.03568 2.17719 2.09129 2.07280 1.91656 1.83238 1.87816 2.13371 1.99056 1.97582 2.02292 1.88063 1.87726 1.97787 1.89211 1.87578 1.95106 1.87134 1.89248 1.81081 1.90748 1.93602 1.95798 1.93641 1.91324 1.89686 1.86280 1.91768 1.97926 1.89479 1.91193 1.91813 1.79565 1.96207 1.98394 1.90196 1.90161 1.89692 1.91384 1.88380 1.92519 1.92072 1.92271 1.93605 1.89180 1.86099 1.96447 1.89761 1.91001 1.80485 1.92215 1.93101 1.93994 1.93202 1.93053 2.82407 0.90066 -1.25960 -1.00947 0.77686 3.05362 -2.73225 1.71402 -0.55684 -3.10822 1.32547 -1.01068 2.64545 -1.76391 0.42807 -1.80581 2.76109 0.59243 -1.56355 2.76887 0.63124 0.74150 2.57639 -1.39017 -0.87720 -2.80489 1.17133 -0.53786 -2.71456 1.52644 -2.59161 1.60005 -0.51143 -1.74661 2.39598 0.32437 1.37609 -2.78849 -0.74555 -1.86187 0.24387 2.33862 0.41391 -1.75119 2.47728 -2.81564 1.39329 -0.74641 1.31368 -2.91271 -0.76624 -2.82504 -0.76825 1.37822 -0.75319 1.30361 -2.83311 -2.34492 1.93665 -0.18774 1.74575 -0.25585 -2.38025 -0.31350 -2.31510 1.84369 -1.04529 3.13918 1.01416 -3.04372 1.14075 -0.98427 1.07999 -1.01872 3.13944 3.08434 -1.12565 0.99895 -1.13027 0.94292 3.06751 0.99901 3.07220 -1.08639 -0.60053 1.52253 -2.64156 -2.68865 -0.56559 1.55351 1.47483 -2.68530 -0.56620 -0.36564 -2.51366 1.65751 1.72286 -0.42515 -2.53717 -2.43648 1.69869 -0.41333 -0.00002 -0.00014 0.00004 0.00007 0.00013 0.00003 -0.00010 0.00002 0.00028 -0.00002 0.00004 -0.00011 0.00009 -0.00006 -0.00010 -0.00009 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00024 0.00017 0.00025 0.00004 0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00011 0.00000 0.00001 -0.00003 0.00005 0.00005 -0.00018 0.00009 0.00008 -0.00007 -0.00007 0.00009 -0.00007 0.00005 0.00002 0.00002 -0.00006 0.00005 0.00088 0.00013 0.00013 0.00002 -0.00001 0.00002 -0.00014 -0.00001 0.00000 -0.00008 -0.00003 -0.00017 0.00058 -0.00042 -0.00003 -0.00008 -0.00006 0.00001 0.00024 -0.00020 0.00002 -0.00013 0.00011 -0.00004 -0.00004 0.00015 0.00000 -0.00010 0.00001 -0.00002 0.00004 -0.00010 0.00002 0.00010 -0.00008 0.00002 -0.00002 -0.00007 0.00000 0.00005 0.00000 0.00003 0.00006 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00003 -0.00001 0.00007 -0.00006 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0.00165 0.00158 0.00186 0.00068 0.00065 0.00069 0.00063 0.00060 0.00064 0.00058 0.00055 0.00059 -0.00098 -0.00101 -0.00101 -0.00087 -0.00089 -0.00089 -0.00096 -0.00098 -0.00098 0.00006 0.00002 0.00000 0.00017 0.00012 0.00011 0.00020 0.00016 0.00014 0.00058 0.00053 0.00054 0.00062 0.00057 0.00058 0.00046 0.00041 0.00042 0.00026 0.00026 0.00019 0.00015 0.00015 0.00008 0.00043 0.00043 0.00035 -0.00039 -0.00043 -0.00043 -0.00035 -0.00038 -0.00039 -0.00031 -0.00034 -0.00035 -0.00009 -0.00003 0.00017 0.00000 0.00109 0.00013 0.00009 -0.00011 0.00021 0.00003 0.00037 -0.00041 -0.00023 -0.00032 -0.00057 0.00006 0.00000 0.00028 0.00009 -0.00003 -0.00002 0.00010 0.00002 0.00007 0.00051 0.00067 0.00007 0.00010 -0.00023 0.00004 -0.00002 0.00008 0.00013 0.00011 0.00002 -0.00001 0.00004 -0.00004 -0.00002 0.00001 0.00000 -0.00004 -0.00005 -0.00043 0.00020 0.00035 -0.00041 0.00032 -0.00029 -0.00080 0.00048 0.00034 0.00012 0.00010 0.00014 -0.00055 0.00009 0.00086 -0.00058 0.00005 -0.00039 0.00000 0.00062 -0.00001 -0.00028 0.00020 0.00001 0.00010 -0.00021 -0.00069 -0.00051 -0.00059 -0.00033 -0.00018 0.00046 -0.00006 -0.00004 0.00019 -0.00017 0.00019 0.00014 0.00023 -0.00048 0.00009 0.00023 0.00027 0.00022 -0.00033 -0.00030 -0.00006 -0.00005 -0.00003 0.00002 -0.00006 0.00017 -0.00007 0.00015 -0.00024 -0.00018 0.00001 0.00020 0.00005 0.00020 -0.00006 0.00015 -0.00010 -0.00007 -0.00011 0.00005 -0.00023 0.00003 -0.00010 0.00013 0.00010 -0.00049 -0.00073 -0.00093 0.00018 -0.00021 0.00021 -0.00381 -0.00367 -0.00369 0.00348 0.00335 0.00363 -0.00083 -0.00170 -0.00126 -0.00088 -0.00043 -0.00090 0.00202 0.00126 0.00146 -0.00161 -0.00182 -0.00145 -0.00052 -0.00069 -0.00074 -0.00371 -0.00327 -0.00365 0.00016 -0.00011 -0.00043 0.00067 0.00077 0.00057 -0.00014 -0.00025 -0.00033 0.00143 0.00139 0.00120 -0.00073 -0.00069 -0.00062 0.00204 0.00224 0.00224 0.00202 0.00226 0.00219 0.00149 0.00173 0.00166 0.00167 0.00191 0.00184 -0.00296 -0.00286 -0.00285 -0.00236 -0.00226 -0.00225 -0.00240 -0.00231 -0.00230 -0.00020 -0.00001 -0.00021 -0.00024 -0.00005 -0.00025 0.00015 0.00034 0.00014 0.00108 0.00098 0.00110 0.00138 0.00128 0.00140 0.00086 0.00076 0.00088 0.00075 0.00075 0.00050 0.00048 0.00047 0.00022 0.00114 0.00113 0.00088 -0.00077 -0.00091 -0.00068 -0.00072 -0.00086 -0.00063 -0.00043 -0.00058 -0.00034 3.30655 3.19019 3.28344 2.98366 3.28656 3.22071 3.17652 3.03552 3.28350 3.16834 3.16455 3.04749 2.80198 2.77643 2.81651 2.78410 1.86956 2.78378 1.90380 2.77515 1.88601 2.83615 1.87391 1.87249 2.03491 1.93734 1.94808 2.88737 2.94067 2.09271 2.89500 2.09216 2.91872 2.95280 2.08658 2.08876 2.96434 2.08274 2.07800 2.07749 2.07933 2.08518 1.77854 1.70668 2.03739 1.88293 2.00518 2.01653 1.63908 1.84523 2.12592 1.81918 1.97184 2.00835 1.85651 1.72191 1.91623 1.88603 2.01709 2.03573 2.17680 2.09129 2.07342 1.91655 1.83210 1.87837 2.13372 1.99066 1.97561 2.02223 1.88011 1.87667 1.97754 1.89194 1.87624 1.95100 1.87130 1.89268 1.81064 1.90768 1.93616 1.95821 1.93593 1.91333 1.89709 1.86307 1.91790 1.97893 1.89449 1.91187 1.91808 1.79562 1.96209 1.98388 1.90213 1.90154 1.89708 1.91360 1.88362 1.92520 1.92092 1.92276 1.93625 1.89174 1.86114 1.96437 1.89754 1.90991 1.80491 1.92192 1.93104 1.93984 1.93215 1.93064 2.82358 0.89993 -1.26053 -1.00930 0.77665 3.05384 -2.73605 1.71035 -0.56054 -3.10474 1.32881 -1.00705 2.64462 -1.76561 0.42681 -1.80669 2.76067 0.59153 -1.56153 2.77013 0.63269 0.73989 2.57457 -1.39162 -0.87771 -2.80558 1.17058 -0.54157 -2.71783 1.52279 -2.59146 1.59994 -0.51187 -1.74594 2.39675 0.32494 1.37596 -2.78873 -0.74588 -1.86044 0.24526 2.33982 0.41317 -1.75189 2.47666 -2.81359 1.39553 -0.74417 1.31569 -2.91045 -0.76406 -2.82355 -0.76651 1.37988 -0.75152 1.30552 -2.83127 -2.34788 1.93380 -0.19059 1.74339 -0.25812 -2.38250 -0.31590 -2.31741 1.84139 -1.04550 3.13917 1.01395 -3.04396 1.14070 -0.98452 1.08014 -1.01838 3.13959 3.08543 -1.12467 1.00005 -1.12889 0.94420 3.06891 0.99987 3.07296 -1.08550 -0.59978 1.52328 -2.64106 -2.68817 -0.56512 1.55373 1.47596 -2.68417 -0.56532 -0.36641 -2.51457 1.65683 1.72214 -0.42601 -2.53780 -2.43692 1.69811 -0.41367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000883 0.000123 0.006637 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.677453e-06 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 R40 R41 R42 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 19 19 19 20 20 21 21 21 22 23 23 24 25 25 25 6 10 11 16 4 12 13 17 5 14 15 18 19 20 21 22 32 23 33 24 34 25 35 36 37 38 39 20 22 26 23 27 22 24 28 29 24 30 31 40 41 42 1.7498 1.6882 1.7374 1.5789 1.7386 1.7043 1.6809 1.6064 1.7374 1.6766 1.6744 1.6129 1.4829 1.4694 1.4907 1.4732 0.9893 1.473 1.0074 1.4686 0.998 1.5008 0.9916 0.9908 1.0766 1.0248 1.0308 1.5279 1.5563 1.1074 1.532 1.1071 1.5444 1.5625 1.1042 1.1053 1.5686 1.1022 1.0996 1.0994 1.1003 1.1034 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 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 A69 A70 A71 A72 6 6 6 10 10 11 4 4 4 12 12 13 5 5 5 14 14 15 2 3 1 22 23 24 1 1 2 2 3 3 4 4 4 20 20 22 5 5 5 19 19 23 6 6 6 22 22 24 7 7 7 19 19 21 8 8 8 20 20 24 9 9 9 21 21 23 10 10 10 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 16 11 16 16 12 13 17 13 17 17 14 15 18 15 18 18 19 20 21 32 33 34 25 35 36 37 38 39 20 22 26 22 26 26 19 23 27 23 27 27 22 24 28 24 28 28 19 21 29 21 29 29 20 24 30 24 30 30 21 23 31 23 31 31 40 41 42 41 42 42 101.9058 97.8105 116.7226 107.8637 114.9117 115.5202 93.9291 105.77 121.7787 104.2118 112.9712 115.0645 106.3623 98.6893 109.787 108.0125 115.604 116.636 124.744 119.8222 118.7626 109.8106 104.9876 107.6108 122.2526 114.0507 113.2064 115.9048 107.7519 107.5588 113.3238 108.41 107.4744 111.7872 107.2197 108.4314 103.7518 109.2907 110.926 112.1841 110.9478 109.6205 108.6821 106.7305 109.875 113.4031 108.5637 109.5456 109.9008 102.8832 112.4181 113.6716 108.9745 108.954 108.6857 109.6548 107.9336 110.3052 110.0491 110.1634 110.9273 108.3919 106.6268 112.5558 108.7253 109.4356 103.4105 110.1309 110.6387 111.1504 110.6965 110.6114 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 10 11 16 6 11 16 6 10 16 12 13 17 4 13 17 4 12 17 14 15 18 5 15 18 5 14 18 2 2 2 3 3 3 1 1 1 32 32 32 33 33 33 34 34 34 1 1 1 4 4 4 22 22 22 26 26 26 4 4 4 20 20 20 26 26 26 5 5 5 19 19 19 27 27 27 6 6 6 24 24 24 28 28 28 6 6 6 22 22 22 28 28 28 8 8 8 20 20 20 30 30 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 6 6 6 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 21 21 21 25 25 25 35 35 35 19 19 19 36 36 36 37 37 37 20 20 20 38 38 38 39 39 39 20 22 26 19 23 27 22 24 28 19 21 29 20 24 30 21 23 31 40 41 42 5 23 27 5 23 27 5 23 27 7 21 29 7 21 29 7 21 29 8 24 30 8 24 30 8 24 30 7 19 29 7 19 29 7 19 29 9 23 31 9 23 31 9 23 31 9 21 31 9 21 31 9 21 161.8075 51.6041 -72.17 -57.8385 44.5107 174.9598 -156.5462 98.2062 -31.9047 -178.088 75.9436 -57.9077 151.573 -101.0647 24.5268 -103.4653 158.1991 33.9435 -89.5848 158.6446 36.1672 42.4848 147.6164 -79.6509 -50.2597 -160.7081 67.1122 -30.8169 -155.5326 87.4585 -148.4886 91.676 -29.303 -100.0735 137.2793 18.585 78.8444 -159.7684 -42.7168 -106.6771 13.9726 133.9929 23.715 -100.336 141.9376 -161.3241 79.8294 -42.7663 75.2681 -166.8861 -43.9025 -161.8631 -44.0173 78.9662 -43.1548 74.6911 -162.3254 -134.3543 110.9622 -10.7568 100.0242 -14.6593 -136.3783 -17.962 -132.6455 105.6355 -59.8909 179.8617 58.1071 -174.3923 65.3603 -56.3943 61.8789 -58.3685 179.8769 176.7199 -64.4948 57.2355 -64.7599 54.0253 175.7556 57.2391 176.0243 -62.2454 -34.4078 87.2345 -151.35 -154.0483 -32.406 89.0094 84.5013 -153.8565 -32.441 -20.9499 -144.022 94.9681 98.7129 -24.3592 -145.3691 -139.6002 97.3277 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 0 0 0 416.98718299999985 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5.321212 2.516597 4.690556 5.236987 6.034214 6.979778 7.306058 5.248676 5.400555 0.000000 4.937764 1.680892 3.414934 2.727010 3.357331 3.990669 5.876960 5.049983 5.492122 4.268812 5.350634 2.671418 0.000000 7.705788 5.261416 1.676595 5.618913 2.733298 6.043045 6.565128 2.730943 5.132059 7.817138 8.438903 6.954405 4.956811 0.000000 8.158227 3.806991 1.674414 4.771527 2.588704 6.628601 6.878446 4.698396 6.759950 7.978867 8.513428 5.322438 4.049137 2.711239 0.000000 1.578887 7.044719 7.978039 6.016779 7.207210 2.835369 5.607439 6.388163 4.062790 2.754702 2.806291 7.385301 6.350043 8.566442 9.384825 0.000000 7.025909 1.606385 3.255398 2.923155 2.929758 5.808569 6.006644 5.687556 6.972598 6.725866 6.953156 2.760766 2.773743 4.840546 2.715514 8.494428 0.000000 6.174008 3.471924 1.612879 4.311628 2.741782 4.815489 6.516675 3.713654 5.014695 5.771625 6.980185 4.957443 2.515259 2.783799 2.797595 7.264071 3.575005 0.000000 4.489413 2.856603 3.944718 1.482865 2.358154 3.049236 2.480578 3.812899 4.208339 5.062293 4.287058 3.976083 3.519765 4.938018 4.720886 5.754905 3.652966 4.302301 0.000000 4.670849 3.169332 2.777962 2.515421 1.469393 2.974556 3.392005 2.441817 3.344408 5.115930 5.015731 4.652711 3.240014 3.581878 3.962299 5.778243 3.752619 3.144826 1.527876 0.000000 2.791841 4.905594 5.457208 3.521156 4.211671 1.490732 2.360173 3.786785 2.497454 4.057637 3.030492 5.769253 4.829147 6.009785 6.721138 3.558352 6.018470 5.410487 2.595626 2.767143 0.000000 3.643186 4.105345 5.284477 2.465452 3.751206 2.466285 1.473247 4.311819 3.831386 4.664090 3.214028 4.864669 4.551102 6.077222 6.228598 4.732494 5.130382 5.473186 1.556258 2.553706 1.544446 0.000000 4.989909 4.698823 3.543088 3.857938 2.448146 3.265354 3.218336 1.472963 2.463934 5.778172 5.474467 6.146782 4.660115 3.644009 4.869636 5.740244 5.176044 4.075027 2.539481 1.531979 2.604293 2.890646 0.000000 3.963181 5.443824 4.900469 4.313253 3.838107 2.450456 2.929210 2.486878 1.468562 5.081662 4.547591 6.639747 5.243522 5.035835 6.308153 4.431770 6.264118 5.063938 3.077343 2.544690 1.562497 2.596871 1.568639 0.000000 2.794002 4.096119 6.300074 3.924337 5.824581 3.217422 6.115783 6.585456 5.604177 1.500775 3.238031 3.904954 3.267879 7.565914 7.232106 4.151029 5.656935 5.256561 4.699183 4.900736 4.515460 4.667480 5.916583 5.575808 0.000000 5.523101 3.301186 4.133339 2.100334 2.411495 4.092169 2.460017 4.133245 4.924558 6.154221 5.162936 4.413819 4.282579 5.013503 4.624975 6.737048 3.668854 4.845334 1.107396 2.136000 3.391323 2.176701 2.874715 3.655826 5.737794 0.000000 4.077147 3.050324 2.840687 2.682984 2.132311 2.463042 4.095175 2.703021 3.125821 4.270274 4.708040 4.451796 2.568070 3.773437 4.193575 5.209881 3.902302 2.599379 2.183917 1.107078 2.828145 2.973524 2.170619 2.763267 4.078917 3.056321 0.000000 2.783051 5.871490 6.549042 4.386349 5.277910 2.135563 2.545468 4.644138 2.953782 4.335994 2.826556 6.566125 5.818875 7.024693 7.810451 3.172128 7.033848 6.487289 3.529607 3.851962 1.104158 2.165706 3.508095 2.194299 5.013771 4.211860 3.918847 0.000000 3.356205 4.110520 5.988235 2.421940 4.509418 2.675492 2.152730 5.318486 4.614923 4.295852 2.469340 4.472395 4.623610 6.957300 6.827823 4.574306 5.320546 6.004440 2.182272 3.378826 2.171645 1.105329 3.941051 3.536946 4.197341 2.814606 3.593631 2.500857 0.000000 5.802186 5.143841 3.974334 4.201171 2.686152 4.125563 2.951663 2.093833 3.320489 6.700650 6.046856 6.578184 5.406513 3.929719 5.044532 6.537819 5.412701 4.829151 2.763318 2.172425 3.166263 3.106367 1.102160 2.206191 6.781072 2.668477 3.086153 3.920108 4.202267 0.000000 4.659015 6.359007 5.717976 5.105581 4.577766 3.351061 2.871427 3.025460 2.071242 5.960209 5.078277 7.528412 6.294299 5.656631 7.059692 4.896485 7.098276 6.050683 3.763879 3.416654 2.180318 3.072167 2.194943 1.099641 6.537547 4.116255 3.810258 2.357769 4.018062 2.353168 0.000000 5.397107 5.354092 6.504672 3.694756 4.788874 4.434344 0.989327 5.489027 5.329505 6.546109 4.545973 5.963016 6.225188 7.146643 7.150026 6.298300 6.036375 7.061498 2.819252 3.996949 3.224567 2.034004 4.032100 3.902643 6.495001 2.542351 4.746086 3.352850 2.342246 3.653291 3.839965 0.000000 5.395597 5.875655 3.874763 5.381634 3.651021 3.845605 4.992225 1.007398 1.862339 6.011838 6.401863 7.364961 5.289282 3.428838 5.475768 5.789766 6.350129 4.023491 4.299898 2.968348 3.682715 4.544415 1.987951 2.334905 6.408895 4.796355 2.923074 4.432505 5.490711 2.785825 2.901818 5.893791 0.000000 3.142619 5.750447 5.219629 4.971841 4.691658 2.019229 4.625108 3.148622 0.998044 3.937248 4.433800 6.826796 4.967939 5.425344 6.809399 3.356648 6.783389 4.772826 4.190967 3.404659 2.432109 3.811675 2.959891 2.009889 4.739097 5.072621 2.891636 2.925000 4.409088 3.941166 2.818044 5.556001 2.451215 0.000000 2.325140 6.357682 8.455608 5.071918 7.301529 3.516641 4.866533 7.485238 5.738677 3.299954 0.991618 6.164204 6.276458 9.409979 9.498623 2.936330 7.874378 7.950726 5.213843 5.984507 3.833855 4.045474 6.364031 5.328644 3.882321 6.032287 5.689087 3.401037 3.252802 6.895836 5.742583 5.119145 7.246552 5.172758 0.000000 6.756063 2.284086 5.687003 3.393681 5.240754 6.191416 6.911695 7.685148 8.185720 6.086927 6.358006 0.990839 3.215720 7.352909 5.423736 8.328623 2.823692 5.344862 4.813369 5.416431 6.730839 5.798500 6.934389 7.536608 4.677120 5.132684 5.233095 7.546680 5.428183 7.328753 8.428932 6.788069 8.116936 7.713571 7.091506 0.000000 5.397630 2.359134 2.583798 3.372794 2.986633 4.252752 6.161305 4.456317 5.225434 4.805957 6.030596 3.638826 1.076560 4.053728 3.409944 6.675685 2.955660 1.455402 3.801681 3.084123 5.034357 4.927199 4.366035 5.124581 4.032050 4.496897 2.376611 6.082953 5.213401 5.150096 6.178937 6.607704 4.710405 4.787505 6.983000 4.081123 0.000000 7.164155 5.464662 2.215639 5.523241 2.734043 5.478852 5.976463 1.784293 4.256758 7.452845 7.945404 7.154808 5.122022 1.024846 3.521006 7.902924 5.288658 3.126203 4.633078 3.203624 5.333718 5.568863 2.893338 4.204654 7.380659 4.767310 3.439866 6.289429 6.520313 3.219546 4.757057 6.648773 2.491386 4.664838 8.890872 7.672611 4.288495 0.000000 7.887246 3.033143 2.215344 4.144273 2.609685 6.449871 6.621232 5.149753 6.971609 7.653587 8.076798 4.433973 3.580672 3.568673 1.030843 9.220565 1.739738 3.046015 4.354416 3.901734 6.574189 5.903444 5.044529 6.398765 6.765636 4.248796 4.132688 7.651831 6.367180 5.217988 7.184112 6.786878 5.911656 6.936311 9.045082 4.473596 3.192547 4.250728 0.000000 3.623880 4.772812 6.999812 4.863306 6.707535 4.240250 7.210028 7.490408 6.509452 2.055777 4.103869 4.364572 3.820232 8.294985 7.860201 4.781666 6.267172 5.804925 5.740067 5.883573 5.586743 5.763420 6.925989 6.603683 1.099357 6.759701 5.003115 6.047140 5.258220 7.819837 7.577238 7.566196 7.275150 5.595676 4.589977 4.977016 4.560104 8.177458 7.380836 0.000000 3.211746 3.279527 5.242839 3.369737 4.900806 3.030869 5.880937 5.797317 5.180943 2.144702 3.797030 3.439797 2.222194 6.543224 6.176254 4.609858 4.770433 4.168522 4.122695 4.112858 4.305999 4.408323 5.237829 5.146637 1.100336 5.151943 3.227084 5.016644 4.152599 6.126395 6.182275 6.303031 5.699278 4.373457 4.597790 4.199471 2.933686 6.426301 5.752133 1.814458 0.000000 2.954252 3.942645 6.629691 3.527374 5.910859 3.414022 5.706112 6.933018 5.999893 2.153448 2.754669 3.459176 3.578529 7.964848 7.425774 4.414932 5.541071 5.790808 4.446964 4.990910 4.458847 4.313796 6.058127 5.715294 1.103449 5.403700 4.367106 4.878556 3.630036 6.793702 6.598080 5.939172 6.858722 5.224860 3.359608 4.281709 4.493608 7.778969 6.847792 1.812081 1.811954 0.000000 0.2480637 0.1462000 0.1201718 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= 292 292 292 293 294 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 95839 LenC2= 16294 LenP2D= 48555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.06D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 290 290 290 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2426.00745689488 -2425.96354002457 0.043916870315 -2426.81262132594 -0.849081301374 -2426.97174164806 -0.159120322119 -2427.08670657181 -0.114964923754 -2427.09095504860 -0.004248476785 -2427.09234764044 -0.001392591840 -2427.09259122327 -0.000243582826 -2427.09260256860 -0.000011345337 -2427.09264278643 -0.000040217825 -2427.09264350698 -0.000000720551 -2427.09264368984 -0.000000182865 -2427.09264491718 -0.000001227341 -2427.09264496561 -0.000000048422 -2427.09264496718 -0.000000001577 -2427.09264496744 -0.000000000252 -2427.09264496737 0.000000000061 -2427.09264497 17 2.420825630376e+03 -1.288110454559e+04 4.461141996621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. -3.13536932e-01 7.68202455e-01 -1.69409686e+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 40 41 42 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054536067 0.038224089 -0.025551652 0.050853542 0.029407492 -0.005515726 -0.044346719 -0.030066339 0.007471376 0.016327776 -0.006335152 0.000722580 -0.004495839 -0.022082987 -0.005242875 -0.019384711 -0.005553902 0.009902498 -0.001193858 -0.020906818 -0.018986371 -0.009216402 0.001795884 0.025755519 0.019987315 -0.019494838 0.019158190 0.000270679 0.020601124 0.024391081 0.007138621 0.014437358 -0.035099585 0.007343631 0.019481356 -0.039543283 0.012230469 0.048696231 0.038567934 -0.013368222 -0.007713163 0.041515752 -0.052547573 0.013261680 -0.031378685 0.109959703 -0.071278025 0.041700164 -0.087376050 -0.025496573 -0.040101988 0.061411810 0.054350393 0.040719589 0.015968267 -0.012249264 0.010260115 0.007779272 -0.021248804 -0.012415071 -0.016035137 -0.009142012 -0.015314098 0.006574098 -0.001248807 -0.003999563 -0.001576921 0.004534810 -0.004043399 0.001998423 -0.008346999 -0.024497176 -0.010620702 0.018711182 0.014655879 0.005540240 -0.000097196 0.006693036 -0.011339261 -0.011125629 -0.012073125 -0.005247958 0.003374679 0.000512700 -0.008412706 -0.008143217 0.009091032 0.006489845 0.005661563 -0.005451247 0.001054132 0.011752752 0.004052031 -0.000865117 0.001687613 -0.004392767 -0.000603937 0.001581570 -0.003010653 -0.001346330 -0.001150971 -0.005884740 -0.001562252 0.000241931 0.001362703 -0.005539466 -0.006408022 0.000934539 0.003011548 -0.007320387 -0.026523439 0.007390613 0.004871486 -0.001043576 0.008283935 -0.007272342 0.025346081 -0.004989347 0.002789909 -0.001317557 0.006527607 0.007902495 -0.000289375 -0.001536949 -0.000684150 -0.001136845 0.109959703 0.024107095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2427.22894993679 -2427.22897778035 -0.000027843553 -2427.22897177959 0.000006000754 -2427.22882190192 0.000149877672 -2427.22882200558 -0.000000103661 -2427.22882321154 -0.000001205955 -2427.22882375759 -0.000000546053 -2427.22882388462 -0.000000127032 -2427.22882388897 -0.000000004351 -2427.22882388944 -0.000000000465 -2427.22882388963 -0.000000000193 -2427.22882388961 0.000000000016 -2427.22882389 12 2.418026095519e+03 -1.259099555674e+04 4.317016237246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 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 -76.557565 -76.556774 -76.556244 -18.842930 -18.835883 -18.827977 -18.824013 -18.823999 -18.821198 -18.811611 -18.809042 -18.808815 -18.806835 -18.805217 -18.796028 -18.784999 -18.781136 -18.779303 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272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74228 1.22728 0.95433 1.02694 1.05304 0.20571 1.82909 1.83085 1.82809 0.16560 0.16472 0.16602 0.54679 0.57434 0.53516 0.27822 0.22758 0.25573 0.74223 1.22736 0.95351 1.02788 1.04596 0.20745 1.83016 1.82867 1.82897 0.16490 0.16592 0.16584 0.56735 0.53951 0.54363 0.16968 0.32016 0.26325 0.74224 1.22735 0.95350 1.02807 1.03791 0.22876 1.82918 1.83075 1.82883 0.16549 0.16504 0.16576 0.55164 0.56903 0.54435 0.21728 0.25525 0.25546 1.13242 0.85933 0.93806 0.95816 1.18904 0.95173 1.26025 0.46967 0.26558 0.49289 1.13244 0.85929 0.93582 0.97015 1.03297 1.25141 1.12056 0.30887 0.48338 0.43654 1.13243 0.85938 0.93112 0.97881 1.04868 1.15653 1.19333 0.40782 0.41826 0.46899 1.13234 0.85947 0.94210 0.92784 1.33978 1.10025 1.00077 0.52313 0.39565 0.23462 1.13225 0.85960 0.92891 0.93247 1.14023 1.32767 0.99139 0.42247 0.54619 0.25935 1.13233 0.85948 0.94171 0.92141 1.23494 1.19541 1.01351 0.46275 0.40260 0.30661 1.13245 0.85935 0.94261 0.94943 1.23851 0.96848 1.19053 0.47643 0.26822 0.47108 1.13237 0.85950 0.93685 0.95573 1.08953 1.30214 1.04222 0.37825 0.57347 0.41536 1.13236 0.85948 0.94076 0.95464 1.15117 1.02976 1.25951 0.48852 0.31595 0.52937 1.13236 0.85947 0.93238 0.96981 1.19584 1.25659 0.98460 0.51183 0.55455 0.30136 1.13238 0.85940 0.94328 0.96381 1.16522 1.01310 1.25644 0.47180 0.32051 0.51448 1.13238 0.85941 0.94273 0.96421 1.12214 1.16812 1.14404 0.45758 0.42965 0.42404 1.13277 0.85896 0.97395 1.00222 1.08753 1.07396 1.14096 0.42667 0.41740 0.45056 1.13262 0.85922 0.95131 1.00413 0.94474 1.18895 1.20578 0.33906 0.51971 0.52640 1.13257 0.85923 0.94744 1.00138 1.08448 1.14655 1.13101 0.42732 0.45391 0.47586 1.17447 0.81390 0.74558 0.56551 0.92520 0.68610 0.92967 0.07810 -0.01883 0.08747 1.17439 0.81388 0.74263 0.55940 0.72313 0.90842 0.93933 0.00929 0.17272 0.16423 1.17449 0.81390 0.74525 0.62614 0.92365 0.78822 0.81745 0.16161 0.03479 0.04632 1.17444 0.81396 0.74082 0.63056 0.91007 0.80921 0.82834 0.08360 0.04866 0.10420 1.17441 0.81396 0.73938 0.56958 0.86526 0.90127 0.78790 0.10535 0.07440 0.08110 1.17443 0.81401 0.74110 0.57786 0.86456 0.96465 0.71891 0.02435 0.23859 0.02386 1.17440 0.81427 0.75407 0.70794 0.93207 0.74881 0.93537 0.17398 0.10006 0.16221 0.50858 0.22882 0.50583 0.14568 0.51232 0.19964 0.50646 0.18875 0.51386 0.19792 0.51549 0.20526 0.48334 0.15267 0.45126 0.14566 0.46578 0.14003 0.46511 0.12758 0.46664 0.12758 0.40840 0.16561 0.43009 0.12833 0.42537 0.13032 0.51053 0.24629 0.50402 0.17710 0.50947 0.24636 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 40 41 42 P P P O O O O O O O O O O O O O O O C C C C C C C H H H H H H H H H H H H H H H H H 1.388224 1.407572 1.404117 -0.517125 -0.531428 -0.595353 -0.455941 -0.540521 -0.470756 -0.497100 -0.685418 -0.661531 -0.698788 -0.640419 -0.644305 -0.564975 -0.671916 -0.659745 0.012815 -0.207421 -0.131834 -0.143872 -0.112626 -0.142328 -0.503179 0.262600 0.348494 0.288042 0.304788 0.288221 0.279247 0.363988 0.403076 0.394185 0.407314 0.405779 0.425997 0.441572 0.444318 0.243175 0.318881 0.244175 0.00000 1.76416587e+00 -1.31382080e-01 -2.39874916e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4841 -0.3339 -6.0970 7.5757 -196.6418 -161.4438 -171.4028 10.6631 -8.7382 1.8263 -20.1457 15.0523 5.0933 10.6631 -8.7382 1.8263 190.1127 -11.2161 -157.2473 5.0154 -20.9257 -142.4017 18.4718 -55.3872 -69.1295 27.6461 -7019.6729 -3071.7689 -1709.6074 647.6014 -132.0074 418.9184 72.1530 139.2065 216.2622 -1713.4081 -1522.2215 -887.4086 136.3845 64.5894 170.9268 0 -2427.2288239 6.447E-9 9.234E-5 -14.9778214,11.1910453,3.7867761,7.9277598,-6.4966578,1.3578425 C01 [X(C7H17O15P3)] 1.7641659 -0.1313821 -2.3987492 @ 0.000050825 0.000153336 0.000028358 -0.000228161 0.000005142 0.000084441 -0.000170539 -0.000016558 0.000236527 0.000435106 -0.000163172 0.000053550 0.000278452 -0.000007814 -0.000069383 -0.000003166 -0.000016759 -0.000106818 0.000023749 0.000081106 0.000040272 -0.000035253 -0.000030649 -0.000056924 -0.000003693 -0.000071679 -0.000039119 -0.000011587 -0.000104914 -0.000008695 -0.000035572 0.000027331 -0.000038842 0.000052243 0.000017292 0.000045283 0.000186588 0.000003274 -0.000120942 -0.000119070 0.000191608 0.000034018 -0.000233396 -0.000054929 0.000110059 0.000001054 -0.000059789 0.000065659 -0.000003681 0.000075092 -0.000041416 -0.000074889 -0.000105897 -0.000016139 -0.000285048 0.000206676 -0.000026029 -0.000052614 -0.000001079 0.000015413 -0.000014082 0.000085824 0.000159039 -0.000021197 -0.000143917 -0.000120157 0.000009869 0.000055102 -0.000006760 0.000071700 -0.000049127 0.000064230 0.000040648 -0.000010456 -0.000051503 0.000012491 -0.000029995 -0.000013382 0.000004167 0.000011380 -0.000023012 0.000009616 -0.000003856 -0.000015852 0.000008439 -0.000003557 0.000009295 -0.000007745 -0.000002307 -0.000021783 -0.000037120 0.000017494 0.000019001 0.000002901 -0.000016357 0.000011879 0.000026958 0.000018309 0.000027114 -0.000014113 0.000029061 0.000026494 0.000015723 0.000001481 0.000009674 -0.000037577 -0.000016378 -0.000094780 -0.000067211 0.000081080 -0.000028126 0.000147465 -0.000186088 -0.000041630 0.000156109 0.000046274 -0.000107625 -0.000019635 -0.000015633 -0.000003125 -0.000029753 0.000004742 0.000012706 -0.000029002 -0.000000690 -0.000000970 416.98718299999985 AuxInfo=1/0/N:25,24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,11,16,10,5,4,6,3,2,1/E:(11,12)(14,15)/CRV:13.1,16.1,18.1,23.4,24.4,25.4/rA:42P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s10;s19;s20;s21;s22;s23;s24;s7;s8;s9;s11;s12;s13;s14;s15;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000195047 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C7H17O15P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 416.98718299999985 0 1 AuxInfo=1/0/N:25,24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,11,16,10,5,4,6,3,2,1/E:(11,12)(14,15)/CRV:13.1,16.1,18.1,23.4,24.4,25.4/rA:42P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s10;s19;s20;s21;s22;s23;s24;s7;s8;s9;s11;s12;s13;s14;s15;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4725.inp" -scrdir="/scratch/" chk=000195047-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 000195047 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000453 0.000133 0.079719 0.026571 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.925484e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3428.7243565453 308 704 308 112 112 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 42 42 42 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 0 0 0 416.98718299999985 AuxInfo=1/0/N:25,24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,11,16,10,5,4,6,3,2,1/E:(11,12)(14,15)/CRV:13.1,16.1,18.1,23.4,24.4,25.4/rA:42P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s10;s19;s20;s21;s22;s23;s24;s7;s8;s9;s11;s12;s13;s14;s15;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531159 0.000000 6.881944 3.647636 0.000000 4.535810 1.738596 4.270547 0.000000 6.045792 3.024278 1.737443 2.995919 0.000000 1.749798 4.493956 5.297547 3.457441 4.391356 0.000000 4.791446 5.246806 6.029284 3.606189 4.376137 3.692016 0.000000 5.797627 5.405097 3.199314 4.954246 2.850533 4.116431 4.670214 0.000000 3.924803 6.100440 5.172473 5.236524 4.560746 2.649442 4.355056 2.577500 0.000000 1.688193 5.183418 6.800153 4.688895 6.281240 2.670324 6.015617 6.391590 4.871766 0.000000 1.737434 5.444969 7.464897 4.160302 6.324875 2.628073 4.219609 6.593475 5.008564 2.769145 0.000000 5.808706 1.704256 5.321213 2.516597 4.690557 5.236987 6.034215 6.979779 7.306058 5.248676 5.400555 0.000000 4.937764 1.680893 3.414934 2.727011 3.357331 3.990669 5.876960 5.049982 5.492122 4.268813 5.350634 2.671419 0.000000 7.705788 5.261416 1.676595 5.618912 2.733297 6.043045 6.565128 2.730944 5.132059 7.817138 8.438903 6.954405 4.956811 0.000000 8.158227 3.806991 1.674413 4.771527 2.588704 6.628601 6.878446 4.698396 6.759949 7.978867 8.513428 5.322439 4.049136 2.711238 0.000000 1.578886 7.044719 7.978039 6.016779 7.207210 2.835369 5.607438 6.388162 4.062791 2.754702 2.806290 7.385301 6.350043 8.566442 9.384824 0.000000 7.025909 1.606385 3.255398 2.923155 2.929759 5.808568 6.006645 5.687556 6.972598 6.725866 6.953156 2.760766 2.773743 4.840545 2.715515 8.494428 0.000000 6.174007 3.471924 1.612880 4.311628 2.741782 4.815488 6.516675 3.713655 5.014695 5.771625 6.980185 4.957443 2.515258 2.783800 2.797595 7.264071 3.575005 0.000000 4.489413 2.856603 3.944718 1.482865 2.358154 3.049236 2.480579 3.812899 4.208339 5.062293 4.287058 3.976083 3.519764 4.938018 4.720886 5.754905 3.652966 4.302301 0.000000 4.670849 3.169331 2.777963 2.515421 1.469393 2.974555 3.392005 2.441817 3.344408 5.115930 5.015731 4.652711 3.240014 3.581878 3.962299 5.778243 3.752619 3.144826 1.527875 0.000000 2.791841 4.905594 5.457208 3.521156 4.211672 1.490732 2.360174 3.786785 2.497454 4.057637 3.030492 5.769254 4.829147 6.009786 6.721138 3.558352 6.018470 5.410487 2.595627 2.767143 0.000000 3.643185 4.105345 5.284478 2.465452 3.751207 2.466285 1.473248 4.311819 3.831386 4.664090 3.214029 4.864670 4.551102 6.077222 6.228598 4.732494 5.130383 5.473186 1.556258 2.553705 1.544446 0.000000 4.989908 4.698823 3.543089 3.857938 2.448146 3.265354 3.218336 1.472963 2.463934 5.778172 5.474467 6.146782 4.660115 3.644010 4.869636 5.740244 5.176044 4.075028 2.539481 1.531979 2.604293 2.890645 0.000000 3.963181 5.443825 4.900470 4.313253 3.838107 2.450456 2.929210 2.486878 1.468563 5.081663 4.547591 6.639747 5.243522 5.035836 6.308153 4.431770 6.264118 5.063938 3.077343 2.544690 1.562497 2.596871 1.568638 0.000000 2.794002 4.096120 6.300075 3.924337 5.824582 3.217422 6.115783 6.585457 5.604177 1.500775 3.238030 3.904954 3.267880 7.565914 7.232106 4.151029 5.656936 5.256561 4.699182 4.900736 4.515460 4.667480 5.916583 5.575808 0.000000 5.523100 3.301187 4.133340 2.100334 2.411496 4.092169 2.460017 4.133246 4.924558 6.154221 5.162936 4.413819 4.282579 5.013504 4.624976 6.737048 3.668854 4.845335 1.107396 2.136000 3.391323 2.176702 2.874715 3.655826 5.737794 0.000000 4.077147 3.050324 2.840688 2.682984 2.132311 2.463041 4.095175 2.703021 3.125821 4.270275 4.708040 4.451795 2.568070 3.773437 4.193575 5.209881 3.902301 2.599379 2.183916 1.107078 2.828144 2.973524 2.170619 2.763267 4.078917 3.056321 0.000000 2.783051 5.871491 6.549043 4.386348 5.277910 2.135563 2.545468 4.644139 2.953783 4.335995 2.826557 6.566126 5.818876 7.024693 7.810451 3.172128 7.033848 6.487290 3.529607 3.851962 1.104158 2.165705 3.508095 2.194299 5.013771 4.211860 3.918848 0.000000 3.356204 4.110521 5.988236 2.421940 4.509419 2.675492 2.152730 5.318487 4.614924 4.295852 2.469340 4.472396 4.623611 6.957300 6.827823 4.574305 5.320547 6.004441 2.182273 3.378826 2.171645 1.105330 3.941051 3.536946 4.197340 2.814606 3.593631 2.500856 0.000000 5.802186 5.143841 3.974334 4.201171 2.686151 4.125563 2.951664 2.093833 3.320489 6.700651 6.046856 6.578184 5.406512 3.929718 5.044531 6.537819 5.412701 4.829151 2.763318 2.172425 3.166264 3.106367 1.102160 2.206191 6.781073 2.668477 3.086153 3.920109 4.202267 0.000000 4.659015 6.359008 5.717977 5.105580 4.577766 3.351061 2.871427 3.025460 2.071242 5.960209 5.078278 7.528412 6.294299 5.656631 7.059691 4.896485 7.098276 6.050683 3.763879 3.416654 2.180318 3.072166 2.194942 1.099641 6.537547 4.116255 3.810258 2.357769 4.018062 2.353168 0.000000 5.397107 5.354092 6.504673 3.694756 4.788874 4.434344 0.989328 5.489028 5.329505 6.546109 4.545974 5.963016 6.225189 7.146643 7.150026 6.298301 6.036375 7.061498 2.819253 3.996949 3.224567 2.034004 4.032099 3.902644 6.495001 2.542350 4.746086 3.352850 2.342246 3.653291 3.839965 0.000000 5.395597 5.875656 3.874763 5.381634 3.651021 3.845605 4.992225 1.007398 1.862338 6.011838 6.401864 7.364961 5.289282 3.428839 5.475768 5.789766 6.350129 4.023492 4.299898 2.968349 3.682715 4.544415 1.987952 2.334905 6.408895 4.796356 2.923074 4.432506 5.490712 2.785825 2.901818 5.893791 0.000000 3.142619 5.750448 5.219629 4.971841 4.691658 2.019228 4.625108 3.148622 0.998045 3.937248 4.433800 6.826797 4.967939 5.425345 6.809399 3.356648 6.783389 4.772826 4.190967 3.404659 2.432109 3.811675 2.959892 2.009890 4.739097 5.072622 2.891637 2.925001 4.409088 3.941166 2.818045 5.556001 2.451215 0.000000 2.325140 6.357682 8.455609 5.071918 7.301530 3.516642 4.866533 7.485238 5.738678 3.299954 0.991619 6.164204 6.276458 9.409980 9.498623 2.936329 7.874379 7.950726 5.213843 5.984507 3.833856 4.045475 6.364030 5.328644 3.882320 6.032287 5.689087 3.401037 3.252802 6.895837 5.742584 5.119146 7.246553 5.172759 0.000000 6.756063 2.284085 5.687003 3.393681 5.240754 6.191415 6.911695 7.685147 8.185720 6.086928 6.358006 0.990839 3.215720 7.352908 5.423736 8.328623 2.823691 5.344862 4.813368 5.416430 6.730839 5.798500 6.934389 7.536608 4.677120 5.132684 5.233094 7.546680 5.428183 7.328752 8.428932 6.788069 8.116936 7.713570 7.091506 0.000000 5.397629 2.359134 2.583798 3.372794 2.986633 4.252751 6.161305 4.456317 5.225434 4.805958 6.030596 3.638827 1.076560 4.053728 3.409943 6.675685 2.955659 1.455401 3.801681 3.084122 5.034357 4.927198 4.366035 5.124581 4.032051 4.496897 2.376611 6.082953 5.213402 5.150095 6.178937 6.607704 4.710405 4.787505 6.983000 4.081123 0.000000 7.164155 5.464662 2.215640 5.523241 2.734042 5.478851 5.976463 1.784292 4.256757 7.452845 7.945404 7.154808 5.122021 1.024847 3.521006 7.902923 5.288658 3.126204 4.633078 3.203625 5.333717 5.568863 2.893338 4.204654 7.380659 4.767311 3.439867 6.289429 6.520313 3.219545 4.757057 6.648773 2.491386 4.664838 8.890872 7.672610 4.288495 0.000000 7.887246 3.033143 2.215345 4.144274 2.609685 6.449871 6.621233 5.149754 6.971609 7.653588 8.076799 4.433973 3.580672 3.568673 1.030844 9.220565 1.739738 3.046015 4.354415 3.901734 6.574189 5.903444 5.044529 6.398765 6.765636 4.248796 4.132689 7.651832 6.367181 5.217988 7.184112 6.786878 5.911657 6.936312 9.045082 4.473596 3.192547 4.250728 0.000000 3.623880 4.772813 6.999813 4.863306 6.707536 4.240251 7.210028 7.490408 6.509453 2.055777 4.103868 4.364571 3.820233 8.294986 7.860202 4.781666 6.267173 5.804924 5.740067 5.883573 5.586743 5.763420 6.925989 6.603684 1.099357 6.759701 5.003116 6.047141 5.258221 7.819837 7.577239 7.566197 7.275151 5.595676 4.589977 4.977016 4.560105 8.177458 7.380837 0.000000 3.211745 3.279528 5.242840 3.369737 4.900806 3.030869 5.880938 5.797317 5.180943 2.144702 3.797029 3.439797 2.222195 6.543224 6.176254 4.609857 4.770433 4.168522 4.122695 4.112857 4.305998 4.408322 5.237829 5.146637 1.100336 5.151943 3.227084 5.016644 4.152599 6.126395 6.182275 6.303032 5.699278 4.373457 4.597789 4.199471 2.933687 6.426301 5.752134 1.814458 0.000000 2.954252 3.942646 6.629691 3.527375 5.910860 3.414023 5.706113 6.933019 5.999894 2.153448 2.754670 3.459176 3.578530 7.964848 7.425774 4.414932 5.541071 5.790807 4.446964 4.990909 4.458847 4.313796 6.058127 5.715294 1.103449 5.403700 4.367105 4.878556 3.630037 6.793703 6.598080 5.939173 6.858722 5.224860 3.359608 4.281709 4.493608 7.778969 6.847792 1.812081 1.811954 0.000000 C7H17O15P3 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 0 0 0 416.98718299999985 AuxInfo=1/0/N:25,24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,11,16,10,5,4,6,3,2,1/E:(11,12)(14,15)/CRV:13.1,16.1,18.1,23.4,24.4,25.4/rA:42P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s10;s19;s20;s21;s22;s23;s24;s7;s8;s9;s11;s12;s13;s14;s15;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2480637 0.1462000 0.1201718 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= 19306 NPrTT= 95839 LenC2= 16294 LenP2D= 48555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.06D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 285 286 286 287 287 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2426.09953833058 -2425.56360743112 0.535930899452 -2426.44920840289 -0.885600971764 -2423.55998457839 2.889223824502 -2427.04716128297 -3.487176704589 -2427.14975955365 -0.102598270677 -2427.22491840732 -0.075158853664 -2427.22710016983 -0.002181762510 -2427.22861299552 -0.001512825699 -2427.22875744869 -0.000144453164 -2427.22877716454 -0.000019715855 -2427.22863031007 0.000146854471 -2427.22862264761 0.000007662460 -2427.22863275389 -0.000010106279 -2427.22863254935 0.000000204544 -2427.22863288571 -0.000000336363 -2427.22863291478 -0.000000029071 -2427.22863291680 -0.000000002020 -2427.22863291686 -0.000000000061 -2427.22863291703 -0.000000000167 -2427.22863292 20 2.418027017313e+03 -1.259099620644e+04 4.317016199665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 402653184 MDV= 402457571 LenX= 402457571 LenY= 402362266 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652452 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= 750000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 2.66D+02 3.46D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.29D+02 1.73D+00. 126 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.80D-01 6.67D-02. 126 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 3.84D-04 1.78D-03. 110 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 9.50D-08 2.58D-05. 16 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 6.30D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.45D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 633 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.957 0.264 197.632 -2.764 -0.863 162.786 367.197 4.661 334.441 12.836 2.400 322.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10147.200S Thu Nov 2 09:30:59 2017 -76.55757 -76.55678 -76.55622 -18.84296 -18.83589 -18.82798 -18.82400 -18.82395 -18.82120 -18.81161 -18.80905 -18.80881 -18.80683 -18.80522 -18.79605 -18.78498 -18.78111 -18.77933 -10.01557 -10.00682 -10.00304 -10.00280 -9.99973 -9.99549 -9.95999 -6.52619 -6.52450 -6.52352 -4.74282 -4.74245 -4.74183 -4.74146 -4.74056 -4.74023 -4.74013 -4.73981 -4.73941 -1.02764 -1.02483 -1.01104 -0.99682 -0.98093 -0.97494 -0.96994 -0.96780 -0.95983 -0.95825 -0.95072 -0.94818 -0.91865 -0.91492 -0.90120 -0.78895 -0.72361 -0.70893 -0.67033 -0.63836 -0.62733 -0.60765 -0.59833 -0.58185 -0.55396 -0.54230 -0.53097 -0.51829 -0.50763 -0.50017 -0.49305 -0.48948 -0.48266 -0.47315 -0.46811 -0.46151 -0.44722 -0.44093 -0.43818 -0.42858 -0.41710 -0.41583 -0.40951 -0.40421 -0.39292 -0.38770 -0.37817 -0.37337 -0.36514 -0.35871 -0.34826 -0.34538 -0.34054 -0.33799 -0.33518 -0.32546 -0.32262 -0.32013 -0.31733 -0.31289 -0.30903 -0.30736 -0.30181 -0.29659 -0.29014 -0.28538 -0.28094 -0.27997 -0.27862 -0.27495 -0.27326 -0.26881 -0.26679 -0.26314 -0.25503 -0.10253 -0.09199 -0.06738 -0.04408 -0.02542 -0.01711 -0.01383 -0.00587 0.00707 0.01341 0.02008 0.02828 0.03333 0.03949 0.04733 0.05438 0.06178 0.06516 0.07292 0.07614 0.08501 0.09339 0.09828 0.10213 0.10600 0.11117 0.12239 0.12585 0.12954 0.13735 0.15007 0.16064 0.16201 0.16758 0.17126 0.17667 0.18210 0.18493 0.20343 0.21810 0.22432 0.23315 0.24390 0.25966 0.28458 0.29600 0.31076 0.32271 0.32692 0.32893 0.33816 0.34756 0.35204 0.35988 0.37311 0.37950 0.38959 0.39153 0.40002 0.41031 0.41445 0.41804 0.42035 0.42795 0.43282 0.45589 0.46396 0.47023 0.48424 0.49566 0.49672 0.52945 0.53649 0.55280 0.55582 0.56867 0.57915 0.58789 0.59503 0.60477 0.61060 0.61540 0.61949 0.62922 0.64022 0.64932 0.65356 0.65967 0.66388 0.68108 0.69236 0.69856 0.71590 0.71731 0.73483 0.74112 0.76048 0.76255 0.77631 0.77722 0.79450 0.80131 0.80863 0.81123 0.81751 0.83108 0.84834 0.85583 0.86735 0.87146 0.87952 0.88717 0.89518 0.90737 0.90970 0.92968 0.93222 0.95249 0.96298 0.97089 0.97690 0.98097 0.99376 1.00787 1.01879 1.02415 1.03249 1.03912 1.06567 1.08018 1.09333 1.10570 1.10842 1.11883 1.13351 1.14793 1.15243 1.17136 1.19722 1.23316 1.25169 1.28857 1.36407 1.37238 1.41203 1.47049 1.48708 1.52198 1.52751 1.54309 1.57338 1.61760 1.63939 1.67720 1.73399 1.74923 1.77315 1.83029 1.86336 4.56997 4.58490 4.61262 4.62145 4.62825 4.63886 4.67168 4.67777 4.70351 6.10841 6.15467 6.20821 22.37024 22.50059 22.51798 22.54246 22.56414 22.61646 22.64996 41.36088 41.39575 41.40675 41.41947 41.42832 41.44255 41.44666 41.45477 41.45886 41.47632 41.50649 41.52219 41.52487 41.55170 41.58521 166.44371 166.50209 166.54521 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 40 41 42 P P P O O O O O O O O O O O O O O O C C C C C C C H H H H H H H H H H H H H H H H H 1.387920 1.407981 1.404625 -0.517171 -0.531652 -0.595268 -0.455919 -0.540549 -0.470817 -0.497003 -0.685306 -0.661604 -0.698966 -0.640456 -0.644336 -0.564996 -0.671882 -0.659934 0.012527 -0.207046 -0.131784 -0.143973 -0.112625 -0.142050 -0.503083 0.262598 0.348357 0.287990 0.304829 0.288173 0.279139 0.363991 0.403066 0.394155 0.407310 0.405783 0.425953 0.441538 0.444292 0.243154 0.318866 0.244172 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 20 21 22 23 24 25 P P P O O O O O O O O O O O O O O O C C C C C C C 1.387920 1.407981 1.404625 -0.517171 -0.531652 -0.595268 -0.091928 -0.137483 -0.076661 -0.497003 -0.277996 -0.255821 -0.273013 -0.198918 -0.200044 -0.564996 -0.671882 -0.659934 0.275125 0.141311 0.156206 0.160856 0.175548 0.137089 0.303109 0.00000 -1.83384106e+00 9.69809210e-01 2.14048530e+00 2.12956721e+02 2.63946474e-01 1.97631889e+02 -2.76368305e+00 -8.62527935e-01 1.62786355e+02 -10.8732 -9.6720 -4.8041 -0.0017 0.0002 0.0013 16.7620 27.2592 43.0667 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2728 26.9559 42.9896 52.7705 70.2718 74.8558 93.5093 101.6322 111.1257 121.8919 123.8824 132.4647 136.0913 147.0355 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