Gaussian 09 GINC-KIMIK2023 CBGUSER 000190772 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.1675999999998 0 1 AuxInfo=1/0/N:19,21,22,15,10,14,18,11,12,8,9,16,17,20,13,7,3,5,6,2,1,4/CRV:4.3,7.3,9.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:42OO1O1OOO1CCCCCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s2s7;s9;s10s12;s3s8;s4s13;s16s17;s12;s5s6s14;s1;s4;s8;s9;s10;s10;s11;s11;s14;s14;s15;s18;s19;s19;s19;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32352.inp" -scrdir="/scratch/" chk=000190772.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190772 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R43 1 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 17 18 19 19 19 21 21 21 22 22 22 11 21 13 16 17 22 20 39 20 8 9 11 13 10 16 23 12 14 24 15 25 26 27 28 15 19 17 20 29 30 31 18 18 32 33 34 35 36 37 38 40 41 42 1.4491 1.4398 1.2056 1.2119 1.3548 1.4595 1.3806 0.9934 1.2083 1.5494 1.5573 1.5515 1.5391 1.5392 1.5377 1.1233 1.5194 1.5415 1.1269 1.4949 1.1129 1.1131 1.1042 1.1041 1.3412 1.4939 1.5237 1.4965 1.1126 1.1199 1.0906 1.4686 1.3497 1.0934 1.0982 1.1029 1.0992 1.0943 1.094 1.0977 1.0965 1.0966 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 11 17 20 8 8 8 9 9 11 7 7 7 10 10 16 7 7 7 12 12 14 8 8 8 15 15 25 1 1 1 7 7 27 9 9 15 2 2 7 9 9 9 20 20 29 10 10 12 3 3 8 4 4 13 16 16 17 12 12 12 33 33 34 5 5 6 1 1 1 36 36 37 4 4 4 40 40 41 1 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 39 9 11 13 11 13 13 10 16 23 16 23 23 12 14 24 14 24 24 15 25 26 25 26 26 7 27 28 27 28 28 15 19 19 7 17 17 20 29 30 29 30 30 12 31 31 8 18 18 13 18 18 17 32 32 33 34 35 34 35 35 6 14 14 36 37 38 37 38 38 40 41 42 41 42 42 113.4997 117.6788 112.799 109.7288 110.8892 107.6705 108.7261 113.1759 106.6265 111.1628 113.7969 107.7615 110.0942 107.8512 105.841 109.8128 113.277 106.7851 108.8268 109.7895 108.2922 113.8862 108.8223 109.982 110.2336 109.1205 104.3678 103.9521 109.6811 109.1014 112.0632 112.3747 109.4952 122.1619 116.4418 121.3949 125.8566 121.5597 112.4537 112.0556 111.0693 110.947 110.1003 106.9244 105.4624 124.6583 114.1618 121.1619 120.4871 122.3262 117.1842 122.4956 117.3097 120.1736 123.0226 115.6291 121.3284 111.6951 113.0027 111.4437 106.6908 107.0795 106.5604 119.2384 109.1711 131.5801 110.5802 110.5763 102.4804 111.4056 110.5036 110.9677 101.3876 109.9175 110.0946 111.7304 111.8209 111.4506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 21 21 21 11 11 11 22 22 17 17 17 39 39 9 9 9 11 11 11 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 11 11 7 7 7 16 16 16 23 23 23 7 7 10 10 23 23 7 7 14 14 24 24 7 7 7 12 12 12 24 24 24 8 8 25 25 26 26 9 9 19 19 9 9 9 15 15 15 2 2 7 7 9 9 29 29 30 30 3 3 8 8 4 4 13 13 1 1 1 1 1 1 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 11 11 11 21 21 21 17 17 22 22 22 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 18 7 27 28 36 37 38 13 18 40 41 42 6 14 10 16 23 10 16 23 10 16 23 12 14 24 12 14 24 12 14 24 1 27 28 1 27 28 1 27 28 2 17 2 17 2 17 15 25 26 15 25 26 15 25 26 3 18 3 18 3 18 15 19 15 19 15 19 20 29 30 20 29 30 20 29 30 12 31 12 31 12 31 10 31 10 31 33 34 35 33 34 35 4 18 4 18 5 6 5 6 5 6 17 32 17 32 16 32 16 32 -177.8495 -57.8546 62.076 60.8702 -63.0039 178.665 -5.9892 175.6796 -176.1567 65.5046 -57.6388 -1.1513 177.8049 59.7259 -175.2891 -58.2548 -60.4015 64.5835 -178.3823 -176.6977 -51.7127 65.3216 -53.4289 68.4681 -172.412 68.0066 -170.0964 -50.9765 -173.7141 -51.8172 67.3027 -160.4632 81.1685 -42.6292 78.8138 -39.5545 -163.3521 -43.5242 -161.8925 74.3098 -120.6668 55.2184 0.7841 176.6693 120.2763 -63.8386 -36.1148 -159.5207 86.7197 -163.1528 73.4412 -40.3184 81.8116 -41.5943 -155.3539 -154.3611 26.1994 -28.8073 151.7533 87.4948 -91.9446 26.2625 -154.1526 -98.2523 81.3326 143.3821 -37.033 161.2868 -75.1091 41.8531 -76.2667 47.3374 164.2996 43.0375 166.6416 -76.3963 7.9511 -173.5834 130.5868 -50.9477 -115.3532 63.1123 -3.1732 178.463 177.2622 -1.1016 127.6046 7.2929 -112.6688 -52.8071 -173.1187 66.9195 -36.4052 141.8795 147.5083 -34.2069 157.7535 -23.4642 33.6072 -147.6105 -80.4787 98.3036 178.7256 0.3287 -1.8461 179.757 -175.6792 2.6287 5.949 -175.7431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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= 14878 NPrTT= 75988 LenC2= 13494 LenP2D= 43431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.51D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00206 0.00261 0.00306 0.00383 0.00567 0.00717 0.01028 0.01059 0.01090 0.01148 0.01341 0.01609 0.01676 0.01746 0.01925 0.01949 0.02131 0.02675 0.03041 0.03246 0.03350 0.03907 0.04278 0.04532 0.04586 0.04903 0.05020 0.05119 0.05422 0.05661 0.05745 0.05801 0.05946 0.06655 0.07099 0.07241 0.07685 0.09477 0.09669 0.09984 0.10125 0.10513 0.10542 0.10691 0.11187 0.12204 0.13281 0.13540 0.14364 0.15188 0.15675 0.15902 0.15981 0.16002 0.16002 0.16010 0.16030 0.16072 0.16190 0.16303 0.16438 0.16671 0.19321 0.20303 0.22479 0.22924 0.23028 0.23420 0.24028 0.24219 0.24709 0.24965 0.25204 0.25648 0.25709 0.26686 0.27240 0.27499 0.27748 0.28401 0.28589 0.29768 0.30903 0.31104 0.31533 0.31987 0.32142 0.32277 0.32350 0.32381 0.32651 0.33174 0.33313 0.33319 0.33476 0.33870 0.33949 0.33959 0.34002 0.34130 0.34223 0.34309 0.34342 0.34423 0.34571 0.34809 0.34961 0.36773 0.38433 0.40127 0.44625 0.48683 0.48815 0.52723 0.54432 0.61310 0.75295 0.99099 1.00905 RFO step: Lambda=-1.36449649D-08. 1 2 3 0.00131327 0.00000138 0.00000000 0.00000070 0.00000009 0.00000009 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 R43 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 A73 A74 A75 A76 A77 A78 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 D103 D104 D105 D106 D107 D108 D109 D110 2.77522 2.76639 2.38439 2.40532 2.60052 2.81342 2.65623 1.88198 2.36218 2.95793 2.95444 2.95145 2.91277 2.92619 2.91110 2.10018 2.90389 2.94971 2.09406 2.86152 2.08979 2.09753 2.09336 2.09957 2.57567 2.86592 2.84973 2.86522 2.08789 2.08710 2.07758 2.77099 2.61139 2.07014 2.08636 2.09120 2.09175 2.09685 2.09750 2.08048 2.07893 2.07815 2.08446 1.96150 2.10306 1.90097 1.91294 1.90985 1.92022 1.91865 1.96798 1.83233 1.94240 1.97922 1.85912 1.94790 1.88523 1.84246 1.92493 1.98808 1.87427 1.90272 1.90878 1.86279 1.97067 1.90027 1.91526 1.92973 1.92043 1.82154 1.86727 1.92647 1.91286 1.92378 1.92958 1.90381 2.11878 2.04002 2.12390 2.16691 2.10923 2.00702 1.97341 1.95141 1.94007 1.88988 1.83584 1.86649 2.18574 2.02398 2.07314 2.10755 2.11183 2.06380 2.12457 2.06035 2.09555 2.14831 2.04474 2.09001 1.94316 1.93990 1.95214 1.89765 1.88049 1.84666 2.12248 1.92817 2.23227 1.93570 1.94577 1.85588 1.90245 1.90978 1.91366 1.81283 1.92180 1.92664 1.94512 1.93951 1.91597 -3.01906 -0.92574 1.17146 1.04530 -1.07814 3.12005 -0.34892 2.87193 -2.80417 1.39443 -0.72381 -0.02944 3.08905 1.06709 -3.00271 -0.98373 -1.03809 1.17530 -3.08891 -3.04268 -0.82929 1.18969 -0.92544 1.22047 -3.00400 1.17439 -2.96288 -0.90417 -3.07084 -0.92492 1.13379 -2.76782 1.42032 -0.68592 1.41367 -0.68138 -2.78762 -0.70750 -2.80255 1.37440 -2.28294 0.85082 -0.14161 2.99215 1.94696 -1.20247 -0.66232 -2.81256 1.48693 -2.89274 1.24020 -0.74349 1.37260 -0.77764 -2.76134 -2.68456 0.46036 -0.47407 2.67085 1.56982 -1.56845 0.43566 -2.73888 -1.75936 1.34929 2.49309 -0.68144 2.56285 -1.58189 0.50262 -1.56234 0.57609 2.66061 0.49756 2.63600 -1.56267 0.15769 -3.01165 2.29150 -0.87784 -1.98868 1.12516 -0.04420 3.12586 3.13193 0.01879 3.08249 0.96407 -1.09574 -0.09215 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2.92622 2.91105 2.10018 2.90385 2.94983 2.09406 2.86153 2.08977 2.09755 2.09335 2.09955 2.57567 2.86591 2.84974 2.86520 2.08791 2.08705 2.07758 2.77093 2.61144 2.07014 2.08636 2.09122 2.09176 2.09685 2.09749 2.08049 2.07892 2.07814 2.08444 1.96148 2.10310 1.90098 1.91296 1.90982 1.92023 1.91861 1.96802 1.83234 1.94230 1.97929 1.85915 1.94792 1.88513 1.84254 1.92499 1.98820 1.87427 1.90260 1.90874 1.86278 1.97058 1.90025 1.91525 1.92987 1.92039 1.82155 1.86721 1.92643 1.91282 1.92380 1.92961 1.90388 2.11889 2.03985 2.12395 2.16691 2.10926 2.00699 1.97338 1.95125 1.94022 1.88982 1.83607 1.86639 2.18567 2.02403 2.07316 2.10748 2.11184 2.06386 2.12461 2.06036 2.09549 2.14833 2.04477 2.08997 1.94321 1.93984 1.95212 1.89762 1.88053 1.84667 2.12253 1.92815 2.23224 1.93571 1.94577 1.85586 1.90247 1.90976 1.91367 1.81277 1.92173 1.92659 1.94516 1.93957 1.91605 -3.01911 -0.92581 1.17143 1.04504 -1.07843 3.11977 -0.34834 2.87241 -2.80437 1.39426 -0.72399 -0.02938 3.08935 1.06730 -3.00250 -0.98338 -1.03782 1.17556 -3.08850 -3.04240 -0.82901 1.19011 -0.92511 1.22077 -3.00365 1.17467 -2.96264 -0.90388 -3.07055 -0.92467 1.13409 -2.76763 1.42058 -0.68579 1.41389 -0.68109 -2.78746 -0.70731 -2.80229 1.37452 -2.28274 0.85096 -0.14136 2.99234 1.94720 -1.20229 -0.66298 -2.81332 1.48616 -2.89342 1.23942 -0.74429 1.37188 -0.77847 -2.76217 -2.68512 0.45971 -0.47469 2.67013 1.56914 -1.56923 0.43526 -2.73955 -1.75986 1.34851 2.49271 -0.68211 2.56063 -1.58434 0.50003 -1.56450 0.57372 2.65808 0.49528 2.63350 -1.56532 0.15835 -3.01087 2.29218 -0.87704 -1.98793 1.12604 -0.04430 3.12563 3.13212 0.01887 3.08312 0.96473 -1.09504 -0.09180 -2.21019 2.01322 -0.41685 2.64402 2.73235 -0.48997 2.91570 -0.25057 0.74360 -2.42267 -1.24707 1.86984 3.07885 -0.04589 -0.06598 3.09246 3.13844 -0.02042 0.07464 -3.08422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.007866 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.125083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 17 18 19 19 19 21 21 21 22 22 22 11 21 13 16 17 22 20 39 20 8 9 11 13 10 16 23 12 14 24 15 25 26 27 28 15 19 17 20 29 30 31 18 18 32 33 34 35 36 37 38 40 41 42 1.4686 1.4639 1.2618 1.2728 1.3761 1.4888 1.4056 0.9959 1.25 1.5653 1.5634 1.5618 1.5414 1.5485 1.5405 1.1114 1.5367 1.5609 1.1081 1.5143 1.1059 1.11 1.1078 1.111 1.363 1.5166 1.508 1.5162 1.1049 1.1044 1.0994 1.4663 1.3819 1.0955 1.1041 1.1066 1.1069 1.1096 1.1099 1.1009 1.1001 1.0997 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 11 17 20 8 8 8 9 9 11 7 7 7 10 10 16 7 7 7 12 12 14 8 8 8 15 15 25 1 1 1 7 7 27 9 9 15 2 2 7 9 9 9 20 20 29 10 10 12 3 3 8 4 4 13 16 16 17 12 12 12 33 33 34 5 5 6 1 1 1 36 36 37 4 4 4 40 40 41 1 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 39 9 11 13 11 13 13 10 16 23 16 23 23 12 14 24 14 24 24 15 25 26 25 26 26 7 27 28 27 28 28 15 19 19 7 17 17 20 29 30 29 30 30 12 31 31 8 18 18 13 18 18 17 32 32 33 34 35 34 35 35 6 14 14 36 37 38 37 38 38 40 41 42 41 42 42 112.3858 120.4965 108.9173 109.6036 109.4266 110.0206 109.9305 112.7568 104.9849 111.2911 113.401 106.5195 111.6067 108.0155 105.5653 110.2903 113.9083 107.3878 109.0179 109.3649 106.7302 112.911 108.8776 109.7362 110.5655 110.0323 104.3665 106.9864 110.3783 109.5985 110.2243 110.5569 109.0804 121.397 116.8847 121.6905 124.1549 120.8497 114.9938 113.0678 111.8076 111.1581 108.2823 105.1861 106.9423 125.2339 115.9656 118.782 120.7538 120.9989 118.247 121.7287 118.0492 120.066 123.0892 117.1547 119.7489 111.3348 111.1478 111.8492 108.7273 107.744 105.8055 121.6089 110.476 127.8996 110.9074 111.4843 106.334 109.0023 109.4224 109.6449 103.8678 110.111 110.3883 111.4474 111.1255 109.7771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 21 21 21 11 11 11 22 22 17 17 17 39 39 9 9 9 11 11 11 13 13 13 8 8 8 11 11 11 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 11 11 7 7 7 16 16 16 23 23 23 7 7 10 10 23 23 7 7 14 14 24 24 7 7 7 12 12 12 24 24 24 8 8 25 25 26 26 9 9 19 19 9 9 9 15 15 15 2 2 7 7 9 9 29 29 30 30 3 3 8 8 4 4 13 1 1 1 1 1 1 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 11 11 11 21 21 21 17 17 22 22 22 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 7 27 28 36 37 38 13 18 40 41 42 6 14 10 16 23 10 16 23 10 16 23 12 14 24 12 14 24 12 14 24 1 27 28 1 27 28 1 27 28 2 17 2 17 2 17 15 25 26 15 25 26 15 25 26 3 18 3 18 3 18 15 19 15 19 15 19 20 29 30 20 29 30 20 29 30 12 31 12 31 12 31 10 31 10 31 33 34 35 33 34 35 4 18 4 18 5 6 5 6 5 6 17 32 17 32 16 32 16 -172.9795 -53.0409 67.1198 59.8913 -61.7728 178.7658 -19.9917 164.5494 -160.6673 79.8949 -41.4713 -1.6865 176.9894 61.1396 -172.0424 -56.3638 -59.4781 67.3399 -176.9815 -174.3327 -47.5146 68.164 -53.0238 69.928 -172.1166 67.2876 -169.7607 -51.8052 -175.946 -52.9942 64.9613 -158.5844 81.3782 -39.3005 80.9971 -39.0402 -159.719 -40.5368 -160.5741 78.7471 -130.8028 48.7482 -8.1137 171.4374 111.5526 -68.8963 -37.9482 -161.1479 85.1946 -165.7418 71.0584 -42.5991 78.6444 -44.5553 -158.2129 -153.814 26.3765 -27.1621 153.0284 89.9439 -89.8656 24.9614 -156.9261 -100.804 77.3086 142.8438 -39.0436 146.8407 -90.6359 28.798 -89.5157 33.0078 152.4417 28.508 151.0315 -89.5346 9.035 -172.5548 131.2932 -50.2965 -113.9432 64.467 -2.5323 179.0984 179.4461 1.0769 176.6137 55.2369 -62.7811 -5.2797 -126.6565 115.3255 -23.8633 151.5058 156.5694 -28.0615 166.9513 -14.4777 42.4838 -138.9453 -71.5754 106.9956 176.3742 -2.6477 -3.8168 177.1613 179.825 -1.1774 4.2877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 288.1675999999998 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0.81427 0.72157 0.74345 0.89014 0.94913 0.91541 0.16534 0.26258 0.23135 1.17461 0.81383 0.81134 0.21556 0.87349 0.76581 0.81770 0.14064 0.15490 0.06956 1.17433 0.81428 0.75252 0.65381 0.95057 0.96106 0.74235 0.17946 0.19913 0.07219 1.17433 0.81424 0.75299 0.69569 0.98355 0.78209 0.88301 0.18797 0.10560 0.15145 0.50687 0.21571 0.50143 0.20696 0.50737 0.25053 0.50857 0.26183 0.51543 0.23426 0.51794 0.25344 0.50474 0.23035 0.49491 0.19599 0.51941 0.25451 0.50652 0.21364 0.51236 0.25536 0.50775 0.21942 0.51078 0.26286 0.51787 0.26438 0.51837 0.26912 0.51514 0.25217 0.47338 0.15212 0.51583 0.24953 0.51036 0.22644 0.51431 0.23948 -0.3530 0.3907 -2.9601 3.0066 -128.3283 -132.2549 -126.7574 10.0812 -15.2826 9.1723 0.7852 -3.1413 2.3561 10.0812 -15.2826 9.1723 -28.5136 45.8057 -106.6793 -13.4246 45.0508 -15.9257 9.8764 16.1688 -39.7506 -4.8749 -3987.0605 -2048.8957 -1540.2018 -42.4213 -97.5390 117.1419 176.4362 75.4347 140.7810 -956.0069 -994.0977 -653.4417 143.7999 -95.0267 62.1961 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 0 288.1675999999998 AuxInfo=1/0/N:19,21,22,15,10,14,18,11,12,8,9,16,17,20,13,7,3,5,6,2,1,4/CRV:4.3,7.3,9.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:42OO1O1OOO1CCCCCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s2s7;s9;s10s12;s3s8;s4s13;s16s17;s12;s5s6s14;s1;s4;s8;s9;s10;s10;s11;s11;s14;s14;s15;s18;s19;s19;s19;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111063 0.000000 5.305213 5.402649 0.000000 3.869282 2.917449 4.749969 0.000000 6.493968 4.579848 7.769007 7.329356 0.000000 5.019738 3.988174 7.814166 6.870579 2.319499 0.000000 2.436443 2.480260 3.740766 3.825433 4.994049 4.319586 0.000000 3.784115 3.608307 2.449193 4.333148 5.512139 5.379681 1.565270 0.000000 3.139507 2.887308 4.986411 5.092520 3.787180 2.945697 1.563421 2.556651 0.000000 4.446272 4.938533 2.844843 5.755007 6.063205 5.847208 2.570609 1.548475 3.038580 0.000000 1.468582 3.400811 4.092286 4.105017 6.275223 5.139303 1.561839 2.552571 2.558975 3.016485 0.000000 3.988659 4.406924 5.167533 6.355438 4.397774 3.643311 2.543992 2.926966 1.536675 2.555796 3.083692 0.000000 2.592358 1.261767 4.213057 2.520032 5.153674 4.594273 1.541371 2.545169 2.585428 3.922728 2.461725 3.928687 0.000000 4.430732 2.954877 5.553317 5.481577 2.401187 2.487952 2.618929 3.189219 1.560917 3.862102 3.969909 2.522118 3.067842 0.000000 4.505917 5.133065 4.349329 6.576419 5.400455 4.962636 2.861554 2.552720 2.530098 1.514251 3.254944 1.362988 4.369459 3.430322 0.000000 4.244696 4.134320 1.272843 3.738266 6.799130 6.719947 2.595865 1.540488 3.948557 2.554927 3.136109 4.417264 2.940462 4.530476 3.897094 0.000000 3.234824 2.411966 3.650394 1.376136 6.498566 6.096453 2.571797 2.957749 3.948485 4.389017 3.054188 5.106506 1.508011 4.430736 5.235960 2.504454 0.000000 3.988387 3.603929 2.385956 2.364699 7.133084 6.934517 2.926575 2.580969 4.422346 3.862918 3.340662 5.266504 2.504350 4.948032 5.033967 1.466342 1.381888 0.000000 4.877372 5.391471 6.660293 7.628373 4.397746 3.361151 3.908064 4.440434 2.601744 3.948158 4.257961 1.516581 5.159258 3.254124 2.515861 5.932966 6.457248 6.738756 0.000000 5.170398 3.662837 7.062506 6.494869 1.405614 1.250014 3.886308 4.672556 2.567097 5.219145 5.020101 3.327960 4.167111 1.516211 4.491695 6.016229 5.618787 6.322788 3.396490 0.000000 1.463911 4.507679 6.192649 4.861628 7.762107 6.059195 3.773458 4.969380 4.376900 5.359696 2.436656 4.926042 4.022282 5.768752 5.347795 5.296471 4.424685 5.043125 5.604844 6.391563 0.000000 3.772358 2.820587 6.083097 1.488796 7.340030 6.593801 4.359275 5.269052 5.351794 6.649359 4.500025 6.736298 2.958443 5.735737 7.212737 4.979638 2.487915 3.726344 7.814328 6.450332 4.631690 0.000000 4.568295 3.616975 2.922054 4.639154 4.856663 5.174409 2.162055 1.111367 2.711811 2.167346 3.493245 3.176231 2.808543 2.748775 2.939511 2.127686 3.327850 3.036902 4.597146 4.259787 5.866968 5.571558 0.000000 2.753374 2.836835 5.852186 5.229306 3.951523 2.458489 2.169720 3.498119 1.108127 3.982008 2.691500 2.172229 2.840846 2.158761 3.349499 4.751956 4.277521 4.994968 2.726471 2.567299 3.878491 5.184174 3.748616 0.000000 5.515172 5.698941 2.781760 6.398690 6.409120 6.539673 3.497746 2.174583 3.889525 1.105867 4.088537 3.326227 4.705966 4.399642 2.166187 2.879525 5.040689 4.317904 4.602934 5.769698 6.444380 7.419311 2.387114 4.913190 0.000000 4.380425 5.462877 2.726514 5.871627 7.064387 6.617963 3.028472 2.188745 3.741368 1.109964 2.916762 3.233552 4.336981 4.796019 2.162514 2.672597 4.572902 3.919467 4.534276 6.119485 5.041834 6.791145 3.065700 4.521170 1.750455 0.000000 2.125289 4.255950 4.566022 5.212608 6.409748 5.145190 2.205149 2.979538 2.646998 2.877384 1.107760 2.617180 3.421679 4.188017 2.728346 3.795388 4.132288 4.287584 3.604424 5.123537 2.652790 5.561058 3.913555 2.746586 3.974925 2.682740 0.000000 2.117960 3.987625 3.451495 3.891379 7.173634 6.199227 2.211875 2.645415 3.505091 3.095205 1.111042 3.920338 2.866981 4.806784 3.751564 2.671296 2.888187 2.821710 5.187438 5.986717 2.753208 4.533398 3.703270 3.772514 4.056594 2.696205 1.807265 0.000000 5.253609 3.869851 5.404900 6.129539 2.518080 3.248777 3.148575 3.192986 2.222280 3.619354 4.539776 2.602832 3.790989 1.104862 3.198447 4.566960 4.982423 5.235941 3.338940 2.137904 6.567493 6.575592 2.519216 3.054335 3.899015 4.674245 4.650400 5.261441 0.000000 4.487057 2.275619 5.403567 4.746099 2.694464 3.057115 2.692231 3.240173 2.213764 4.284427 4.158623 3.446417 2.575615 1.104445 4.199969 4.305875 3.827305 4.460084 4.321898 2.096669 5.917182 5.014796 2.678638 2.713136 4.778338 5.182350 4.638727 4.871747 1.775304 0.000000 5.395600 6.218048 5.007537 7.632481 6.065005 5.652718 3.944355 3.543879 3.525353 2.226982 4.153772 2.123538 5.463057 4.340427 1.099410 4.767482 6.289268 5.995109 2.708910 5.243224 6.063025 8.279826 3.891233 4.241289 2.534817 2.611596 3.440851 4.575708 3.978588 5.189764 0.000000 4.821581 4.509980 2.624863 2.586104 8.144502 8.002866 4.009586 3.563560 5.516595 4.713644 4.258223 6.320514 3.503422 6.012292 5.991574 2.194643 2.147552 1.095470 7.802723 7.382905 5.716458 4.047052 3.976142 6.068946 5.043601 4.634057 5.191426 3.560639 6.261513 5.466919 6.896387 0.000000 5.634597 6.401469 6.981002 8.476682 5.276469 4.402629 4.681519 4.977438 3.546641 4.152743 4.878976 2.176533 6.051468 4.214118 2.639465 6.424498 7.253158 7.379716 1.104054 4.410273 6.208934 8.748046 5.182412 3.760541 4.672965 4.625030 4.062236 5.692647 4.103224 5.287264 2.361735 8.405540 0.000000 4.515959 5.366734 7.209429 7.636649 4.768858 3.193803 4.120813 4.966851 2.854180 4.618093 4.199767 2.176138 5.244623 3.695154 3.281169 6.388687 6.579086 7.021320 1.106615 3.611527 5.066481 7.633408 5.249833 2.535896 5.418610 5.054760 3.517726 5.209723 4.060894 4.682437 3.534256 8.083682 1.796681 0.000000 5.561083 5.514926 7.215464 7.995947 3.566445 2.832097 4.403920 4.911577 2.920310 4.584943 5.031470 2.185128 5.479154 3.017436 3.227017 6.446962 6.859111 7.214018 1.106909 2.792172 6.416270 8.134175 4.825624 3.046839 5.107009 5.333432 4.531269 5.992899 3.004462 4.113167 3.442435 8.296327 1.785800 1.765536 0.000000 2.129223 5.154152 6.571551 5.841262 7.815324 5.994900 4.087114 5.226185 4.404619 5.317928 2.712677 4.636374 4.666760 5.886028 5.059775 5.754874 5.245767 5.753135 5.094943 6.417201 1.109604 5.662659 6.137558 3.872591 6.409148 4.966635 2.451831 3.166347 6.618306 6.231186 5.618123 6.489072 5.570412 4.473058 5.989846 0.000000 2.136638 5.074276 5.907670 4.806370 8.597017 7.035565 4.185293 5.131395 5.066334 5.489902 2.736335 5.543383 4.400789 6.470721 5.724186 5.161098 4.443651 4.850065 6.367550 7.255621 1.109948 4.762080 6.118443 4.746447 6.518314 4.985204 3.027710 2.587800 7.188579 6.551751 6.403730 5.349905 6.883159 5.933916 7.236150 1.806998 0.000000 2.064375 4.682977 7.101371 5.054684 8.043246 6.212233 4.496583 5.819921 4.983614 6.341863 3.357211 5.691636 4.460181 6.245899 6.271638 6.133693 4.874382 5.693182 6.241888 6.683593 1.100945 4.499855 6.632320 4.307139 7.429821 6.097192 3.649983 3.723957 7.150006 6.314806 7.013892 6.324625 6.922772 5.581311 6.959124 1.804369 1.807127 0.000000 7.064317 5.209089 8.730122 8.036744 0.995899 2.386968 5.798597 6.435451 4.520088 6.954252 6.984565 5.093167 5.908694 3.268082 6.185040 7.733455 7.288443 8.011533 4.851318 1.968562 8.260315 7.899021 5.827653 4.491208 7.336331 7.928637 7.077805 7.937338 3.472169 3.559214 6.792471 9.025563 5.711697 5.082446 3.933359 8.274266 9.162935 8.445098 0.000000 4.588768 3.914717 6.725853 2.052293 8.401550 7.646199 5.372100 6.200464 6.426488 7.563278 5.368346 7.780396 4.011378 6.833038 8.203339 5.726252 3.308095 4.363926 8.865512 7.534545 5.219336 1.100121 6.537367 6.239781 8.312782 7.614615 6.426419 5.261507 7.658732 6.092397 9.256089 4.435558 9.781482 8.651366 9.214829 6.303357 5.195738 4.981214 8.938178 0.000000 4.273425 2.492683 6.564835 2.133489 6.723279 6.135853 4.558311 5.506669 5.310458 6.946833 4.989050 6.792826 3.056817 5.414896 7.399956 5.402898 2.936569 4.243658 7.787788 5.966985 5.280646 1.099709 5.611335 5.116659 7.676596 7.250015 6.013312 5.200431 6.280724 4.589680 8.489216 4.662866 8.786791 7.626601 7.959629 6.236140 5.584024 5.097115 7.221186 1.817789 0.000000 2.879256 2.723988 6.164431 2.139500 7.205313 6.136416 3.991488 5.124800 4.899300 6.361714 3.855384 6.221676 2.813860 5.516317 6.771164 5.025912 2.692607 3.948391 7.202942 6.159161 3.619974 1.103048 5.573977 4.571277 7.245797 6.435329 4.844775 4.004913 6.431048 4.976037 7.803047 4.422322 8.120586 6.906108 7.602433 4.650809 3.852823 3.412121 7.724518 1.817055 1.801933 0.000000 0.3503679 0.2313910 0.1999283 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= 254 254 254 254 254 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 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= 14878 NPrTT= 75988 LenC2= 13448 LenP2D= 43126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.61D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1071.17033585388 -1071.20875338569 -0.038417531809 -1069.48178042213 1.726972963557 -1071.43084942000 -1.949068997867 -1071.51015983098 -0.079310410984 -1071.40789068645 0.102269144530 -1071.61328373526 -0.205393048805 -1071.62657733054 -0.013293595284 -1071.62674078901 -0.000163458464 -1071.62687763286 -0.000136843850 -1071.62693476130 -0.000057128442 -1071.62699719200 -0.000062430699 -1071.62706170476 -0.000064512757 -1071.62706890026 -0.000007195503 -1071.62726043785 -0.000191537594 -1071.62726113151 -0.000000693658 -1071.62726104670 0.000000084812 -1071.62726137031 -0.000000323613 -1071.62726141035 -0.000000040032 -1071.62726141225 -0.000000001900 -1071.62726141280 -0.000000000551 -1071.62726141285 -0.000000000056 -1071.62726141279 0.000000000058 -1071.62726141 23 1.067899033525e+03 -6.474151757806e+03 2.350650575738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38899453e-01 1.53724527e-01 -1.16460627e+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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001602320 0.010157406 0.006577396 -0.025439773 0.075934701 0.001583680 0.025471041 -0.070600664 0.040249134 0.006860458 0.004274062 0.002319061 -0.006324058 0.003934073 0.030262853 -0.016920053 0.011120576 -0.066297312 -0.003196907 -0.001101907 0.000326542 -0.005009051 -0.000510894 0.007786791 0.009274763 0.005183562 -0.010415496 0.005073715 -0.008654165 0.007861765 -0.000589945 0.001800844 0.003422319 -0.001890457 0.011005823 -0.009194420 0.029420698 -0.075254367 -0.002205934 0.012371483 0.001682889 0.008140578 0.007037696 -0.011268320 0.008701443 -0.021517661 0.066978474 -0.034216680 -0.011606258 0.004766168 -0.006647861 0.004059534 -0.024928350 0.014506399 -0.015794977 0.003200773 -0.009490294 0.011082635 -0.004944926 0.050292896 -0.001061001 0.013671333 -0.001452735 0.012216503 0.010173518 -0.002007727 0.002855876 -0.002621553 -0.006290229 -0.000015857 -0.004839968 0.010204986 0.001460324 0.000878265 -0.003545775 0.000272599 0.000962309 0.001677034 -0.001886102 -0.002580156 0.002233111 0.002628150 -0.003551158 0.002907764 -0.003714750 0.003305228 -0.005354859 -0.007772652 -0.004724903 -0.004438394 -0.006095372 -0.003134536 -0.002850490 0.002298064 0.001686548 -0.000870527 -0.000791257 -0.005426072 -0.002051570 0.001667445 -0.001102045 0.001047082 -0.005019406 -0.000875398 0.002415558 -0.004195065 -0.006706025 -0.005993481 0.007992253 -0.005847144 -0.003729085 0.002578310 -0.001991436 -0.008755028 0.001179143 -0.000161028 -0.004686909 -0.000771277 0.005846901 -0.005119947 -0.001107118 0.003399996 -0.002460000 -0.003479376 0.000861565 -0.004441638 0.075934701 0.017591390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1071.65381924618 -1071.65384877718 -0.000029530997 -1071.65384752633 0.000001250856 -1071.65413743491 -0.000289908580 -1071.65413658950 0.000000845401 -1071.65413764931 -0.000001059801 -1071.65413863648 -0.000000987172 -1071.65413870781 -0.000000071332 -1071.65413871396 -0.000000006153 -1071.65413871471 -0.000000000749 -1071.65413871474 -0.000000000030 -1071.65413871472 0.000000000022 -1071.65413871 12 1.066632384371e+03 -6.421026782235e+03 2.324903134010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.818594 -18.810965 -18.784362 -18.780190 -18.768641 -18.751557 -10.039996 -10.013053 -9.998465 -9.990554 -9.960934 -9.953642 -9.951234 -9.945069 -9.929623 -9.923573 -9.920007 -9.918205 -9.913216 -9.907042 -9.900213 -9.889137 -1.017371 -0.999034 -0.970875 -0.951063 -0.944517 -0.937311 -0.800433 -0.756466 -0.720614 -0.714137 -0.688716 -0.660614 -0.646080 -0.625829 -0.620404 -0.597393 -0.571926 -0.550978 -0.541819 -0.522319 -0.478457 -0.471030 -0.465269 -0.457671 -0.443936 -0.439239 -0.432779 -0.426080 -0.421715 -0.415611 -0.410708 -0.405504 -0.400376 -0.390142 -0.385786 -0.379594 -0.375704 -0.369907 -0.366400 -0.355915 -0.355519 -0.351843 -0.343911 -0.341232 -0.332284 -0.327847 -0.320719 -0.315688 -0.305381 -0.299996 -0.291438 -0.287095 -0.283162 -0.277064 -0.236370 -0.227951 -0.225145 -0.219170 -0.208265 -0.202711 -0.125722 -0.061514 -0.051722 -0.019623 0.014765 0.031109 0.032041 0.037134 0.074575 0.079954 0.084096 0.090035 0.098103 0.104673 0.112873 0.114901 0.120848 0.125623 0.129814 0.138986 0.142152 0.144059 0.148914 0.151894 0.155468 0.160558 0.165582 0.166617 0.167961 0.173096 0.178246 0.184515 0.192458 0.194674 0.198726 0.206902 0.208778 0.214415 0.218086 0.225410 0.233875 0.242499 0.246513 0.256610 0.258274 0.261338 0.267488 0.276396 0.286095 0.289257 0.299849 0.309476 0.313184 0.320550 0.325940 0.329315 0.331552 0.340019 0.344776 0.350894 0.362700 0.366984 0.376807 0.382118 0.391119 0.395545 0.400923 0.405099 0.414953 0.423518 0.429394 0.441326 0.449352 0.458813 0.461928 0.480106 0.486923 0.491561 0.502202 0.503390 0.517516 0.520671 0.536512 0.538848 0.545470 0.566275 0.570942 0.584886 0.593593 0.611589 0.619838 0.627804 0.633184 0.656839 0.682793 0.689494 0.705141 0.732240 0.740654 0.754700 0.764362 0.779482 0.789299 0.799787 0.813365 0.823966 0.838508 0.852527 0.858000 0.863084 0.869197 0.881380 0.904444 0.910112 0.920231 0.930890 0.943650 0.960240 0.969335 0.977503 0.983699 0.999913 1.019630 1.024188 1.041965 1.044111 1.050968 1.069218 1.088177 1.099375 1.111216 1.116404 1.117273 1.129428 1.135398 1.150100 1.154399 1.188613 1.208151 1.210800 1.239871 1.247646 1.271499 1.295803 1.336878 1.357251 1.369077 1.395015 1.504801 1.535422 1.602633 1.685911 1.709318 1.745015 1.757668 1.784433 22.336831 22.416489 22.479813 22.504995 22.513938 22.521183 22.556921 22.608777 22.609015 22.634884 22.655796 22.674172 22.686818 22.706460 22.748844 22.759843 41.458577 41.520675 41.525701 41.532730 41.552891 41.572687 29.116252 29.116056 29.118098 29.116053 29.116931 29.117110 15.957513 15.953685 15.954723 15.955751 15.957378 15.958124 15.958529 15.956203 15.955796 15.952260 15.956800 15.954498 15.956277 15.956688 15.955457 15.955712 2.509652 2.502262 2.691560 2.506314 2.603305 2.857226 1.453602 1.572829 1.519828 1.580809 1.549347 1.603577 1.636059 1.614204 1.637720 1.619943 1.578701 1.502533 1.741606 1.578232 1.529587 1.443125 1.299907 1.360966 1.549142 1.276466 1.699718 1.263439 1.364017 1.629548 1.764556 1.538063 1.294039 1.353279 1.219584 1.485743 1.563457 1.619576 1.418509 1.525225 1.355278 1.550742 1.634875 1.478941 1.896571 1.363801 1.470396 1.891405 1.739710 1.892021 1.491390 1.729169 1.926318 2.395642 2.414458 2.042074 2.025063 2.227547 1.396141 2.341501 2.038856 2.087405 2.253485 1.420714 1.867924 1.783353 1.904841 1.592511 1.448607 1.388412 1.402889 1.245094 1.410764 1.205522 1.568831 1.328847 1.460147 1.580123 1.663410 1.412602 1.399187 1.402295 1.519968 1.832460 1.411024 1.501376 1.519457 1.464470 1.379550 1.280063 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2.763119 2.891575 2.857721 2.936322 3.097619 3.128855 3.062009 3.429934 3.199470 4.798229 5.185860 5.160578 5.184127 5.264572 5.323060 57.412476 57.402752 57.405660 57.388709 57.391887 57.403190 57.396853 57.411440 57.403904 57.389377 57.405532 57.398005 57.395367 57.386579 57.403070 57.391778 105.853966 105.845883 105.842689 105.842064 105.841821 105.839578 1.066632384371D+03 PT11940.500S 2017-10-18T02:29:16.000+02:00 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.281353 -0.152169 -0.168062 -0.222482 -0.417453 -0.217424 0.175238 -0.297470 -0.252329 -0.466775 -0.415068 0.390633 0.050433 -0.577681 -0.381557 0.088191 0.247811 -0.479596 -0.867364 0.162557 -0.499713 -0.530907 0.277424 0.291607 0.242102 0.229596 0.250310 0.228619 0.264903 0.309100 0.226075 0.279843 0.232280 0.272827 0.226355 0.217756 0.212507 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0.85910 0.97573 0.88592 1.30417 1.10109 0.95942 0.39450 0.22674 0.34343 1.13255 0.85913 0.97684 0.86988 1.30936 1.07479 0.97596 0.40925 0.27437 0.32993 1.13232 0.85937 0.94616 0.89923 1.18092 1.07901 1.16921 0.36916 0.24965 0.36176 1.13238 0.85935 0.95533 0.89000 1.12421 1.15494 1.16236 0.35015 0.38836 0.39589 1.13254 0.85915 0.97668 0.85674 1.16382 1.12570 1.08636 0.39402 0.38560 0.25135 1.17433 0.81374 0.71286 0.63688 0.87473 0.86168 0.85363 0.02884 -0.03146 -0.08091 1.17430 0.81391 0.71771 0.63550 0.87640 0.87744 0.87890 0.06438 0.08350 0.14349 1.17429 0.81391 0.71418 0.69558 0.84186 0.88449 0.90498 -0.01122 0.03061 0.14863 1.17424 0.81418 0.72318 0.65519 0.87818 0.87693 0.92695 0.09876 0.11840 0.20431 1.17442 0.81398 0.73672 0.70043 0.96215 0.81094 0.80671 0.23589 0.09435 0.05425 1.17445 0.81398 0.75137 0.39596 0.87037 0.89451 0.78800 -0.07680 -0.15184 0.13155 1.17462 0.81355 0.78617 0.41058 0.90361 0.88443 0.67089 0.09220 0.03724 0.18365 1.17422 0.81405 0.72337 0.68723 0.89533 0.89715 0.90225 0.15809 0.16054 0.15875 1.17440 0.81406 0.74199 0.56729 0.87400 0.92490 0.79765 0.16921 0.12838 0.22904 1.17460 0.81380 0.78676 0.36415 0.91446 0.83934 0.71790 0.06768 0.05575 0.16209 1.17451 0.81376 0.77915 0.34504 0.85204 0.84381 0.81720 0.01080 -0.03972 0.14907 1.17435 0.81394 0.74843 0.59507 0.94242 0.86476 0.82052 0.17382 0.11157 0.20844 1.17420 0.81428 0.72247 0.74632 0.88084 0.93451 0.91510 0.16778 0.24540 0.23137 1.17471 0.81388 0.81068 0.24786 0.81401 0.78527 0.81092 0.15734 0.15905 0.06704 1.17437 0.81431 0.74878 0.66633 0.94802 0.94548 0.73692 0.18708 0.20174 0.07632 1.17438 0.81427 0.75289 0.69735 0.98342 0.80966 0.83116 0.18826 0.12398 0.13725 0.51067 0.20616 0.50605 0.20496 0.50917 0.24375 0.50932 0.25638 0.51322 0.24206 0.51477 0.25921 0.50684 0.22645 0.50373 0.19914 0.51553 0.26643 0.50477 0.21661 0.51105 0.26568 0.50752 0.25953 0.50942 0.25433 0.51183 0.27284 0.51214 0.27787 0.51332 0.25059 0.47350 0.14915 0.51353 0.25341 0.50945 0.22902 0.50977 0.23988 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.286284 -0.182636 -0.212075 -0.246775 -0.412974 -0.231958 0.155667 -0.265531 -0.197312 -0.470320 -0.389836 0.408435 0.043060 -0.570987 -0.420932 0.103464 0.254341 -0.453317 -0.832252 0.159245 -0.499336 -0.512624 0.283167 0.288987 0.247080 0.234303 0.244715 0.226023 0.266707 0.297129 0.218034 0.278625 0.223274 0.232946 0.236249 0.215326 0.209991 0.236089 0.377343 0.233064 0.261534 0.250351 0.00000 -2.41134126e-01 1.25646657e-01 -1.17173373e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6129 0.3194 -2.9782 3.0574 -127.8741 -132.2523 -126.7422 10.5777 -15.6041 9.6181 1.0821 -3.2961 2.2140 10.5777 -15.6041 9.6181 -25.3435 52.6854 -113.6206 -23.3312 50.8090 -29.5750 12.4800 11.9871 -38.9675 -5.7311 -3936.6328 -2244.5257 -1526.3984 -32.0119 -83.9992 107.5333 168.5760 47.8295 111.6618 -956.5039 -1003.5547 -705.7855 129.2892 -129.4691 66.4746 0 -1071.6541387 8.341E-9 1.267E-5 0.8045246,-2.4505656,1.646041,7.8642952,-11.6012801,7.1508257 C01 [X(C16H20O6)] -0.2411341 0.1256467 -1.1717337 @ 0.000002283 0.000018994 -0.000006019 -0.000004866 0.000003274 -0.000001285 0.000009200 -0.000025025 0.000015020 -0.000021797 -0.000047211 0.000007934 0.000004822 -0.000003692 -0.000017499 0.000013119 -0.000007006 0.000002714 -0.000016627 0.000015980 0.000001726 0.000022522 -0.000003981 0.000010464 0.000012812 -0.000019373 -0.000023028 -0.000009678 0.000000233 0.000013123 0.000000171 -0.000029740 0.000007198 0.000012831 0.000008517 -0.000001779 0.000012391 -0.000006394 -0.000012962 -0.000021144 0.000031187 0.000021203 -0.000005122 -0.000007791 -0.000004646 -0.000012491 0.000043656 -0.000006294 0.000023297 0.000052728 -0.000003360 -0.000007415 -0.000032560 0.000005556 0.000001735 0.000001133 0.000012268 -0.000018972 0.000014005 0.000010663 0.000000240 -0.000008867 -0.000000493 -0.000007741 0.000025960 -0.000025808 -0.000004790 -0.000002599 -0.000002509 -0.000001917 -0.000001573 0.000001842 0.000008370 0.000000160 -0.000000594 0.000002960 -0.000000425 -0.000003647 -0.000001670 0.000003406 0.000002050 -0.000000908 0.000004054 0.000001368 0.000002207 -0.000003571 -0.000003694 0.000003178 -0.000008230 -0.000007132 -0.000001544 0.000001022 0.000008186 0.000004508 0.000005152 -0.000004326 -0.000001226 -0.000004093 0.000002679 0.000001402 -0.000000059 -0.000001656 -0.000002105 -0.000001933 0.000001619 -0.000002611 -0.000003410 -0.000001207 0.000000586 -0.000001555 0.000000111 -0.000002009 -0.000001385 -0.000002177 0.000004343 -0.000002959 0.000002457 0.000001024 -0.000002068 0.000000317 -0.000000430 -0.000001311 0.000000845 0.000001065 -0.000002651 0.000000774 288.1675999999998 AuxInfo=1/0/N:19,21,22,15,10,14,18,11,12,8,9,16,17,20,13,7,3,5,6,2,1,4/CRV:4.3,7.3,9.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:42OO1O1OOO1CCCCCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s2s7;s9;s10s12;s3s8;s4s13;s16s17;s12;s5s6s14;s1;s4;s8;s9;s10;s10;s11;s11;s14;s14;s15;s18;s19;s19;s19;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000190772 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:19,21,22,15,10,14,18,11,12,8,9,16,17,20,13,7,3,5,6,2,1,4/CRV:4.3,7.3,9.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:42OO1O1OOO1CCCCCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s2s7;s9;s10s12;s3s8;s4s13;s16s17;s12;s5s6s14;s1;s4;s8;s9;s10;s10;s11;s11;s14;s14;s15;s18;s19;s19;s19;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1081.inp" -scrdir="/scratch/" chk=000190772-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190772 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000381 0.000078 0.121347 0.026704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.911525e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.8371252651 260 608 260 82 82 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 0 288.1675999999998 AuxInfo=1/0/N:19,21,22,15,10,14,18,11,12,8,9,16,17,20,13,7,3,5,6,2,1,4/CRV:4.3,7.3,9.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:42OO1O1OOO1CCCCCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s2s7;s9;s10s12;s3s8;s4s13;s16s17;s12;s5s6s14;s1;s4;s8;s9;s10;s10;s11;s11;s14;s14;s15;s18;s19;s19;s19;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111064 0.000000 5.305212 5.402649 0.000000 3.869282 2.917450 4.749969 0.000000 6.493967 4.579848 7.769006 7.329355 0.000000 5.019738 3.988173 7.814165 6.870579 2.319499 0.000000 2.436443 2.480260 3.740766 3.825433 4.994049 4.319586 0.000000 3.784115 3.608307 2.449192 4.333148 5.512139 5.379681 1.565270 0.000000 3.139508 2.887308 4.986411 5.092521 3.787179 2.945697 1.563421 2.556651 0.000000 4.446273 4.938533 2.844843 5.755008 6.063204 5.847208 2.570609 1.548476 3.038581 0.000000 1.468582 3.400811 4.092285 4.105017 6.275222 5.139303 1.561839 2.552571 2.558976 3.016486 0.000000 3.988658 4.406923 5.167533 6.355439 4.397773 3.643311 2.543992 2.926967 1.536674 2.555796 3.083692 0.000000 2.592359 1.261767 4.213057 2.520032 5.153673 4.594272 1.541371 2.545168 2.585428 3.922728 2.461725 3.928686 0.000000 4.430733 2.954877 5.553316 5.481578 2.401186 2.487952 2.618929 3.189220 1.560917 3.862102 3.969909 2.522118 3.067842 0.000000 4.505918 5.133065 4.349329 6.576420 5.400455 4.962636 2.861555 2.552720 2.530099 1.514251 3.254945 1.362989 4.369459 3.430323 0.000000 4.244696 4.134320 1.272843 3.738266 6.799129 6.719946 2.595865 1.540488 3.948556 2.554928 3.136109 4.417263 2.940462 4.530475 3.897094 0.000000 3.234824 2.411966 3.650393 1.376136 6.498565 6.096453 2.571797 2.957748 3.948486 4.389018 3.054188 5.106506 1.508011 4.430736 5.235960 2.504454 0.000000 3.988387 3.603929 2.385956 2.364700 7.133084 6.934518 2.926575 2.580969 4.422347 3.862918 3.340662 5.266504 2.504350 4.948033 5.033968 1.466342 1.381888 0.000000 4.877373 5.391471 6.660292 7.628373 4.397745 3.361150 3.908064 4.440434 2.601743 3.948158 4.257961 1.516581 5.159258 3.254124 2.515861 5.932965 6.457248 6.738756 0.000000 5.170398 3.662836 7.062506 6.494869 1.405613 1.250014 3.886308 4.672556 2.567097 5.219145 5.020101 3.327959 4.167111 1.516211 4.491695 6.016229 5.618786 6.322788 3.396489 0.000000 1.463911 4.507679 6.192649 4.861629 7.762106 6.059195 3.773459 4.969379 4.376901 5.359696 2.436655 4.926041 4.022283 5.768752 5.347795 5.296471 4.424686 5.043125 5.604844 6.391563 0.000000 3.772358 2.820588 6.083097 1.488796 7.340030 6.593802 4.359275 5.269052 5.351795 6.649360 4.500025 6.736298 2.958444 5.735738 7.212738 4.979638 2.487915 3.726344 7.814328 6.450333 4.631691 0.000000 4.568295 3.616975 2.922053 4.639154 4.856663 5.174409 2.162055 1.111367 2.711811 2.167346 3.493245 3.176231 2.808542 2.748776 2.939512 2.127686 3.327850 3.036902 4.597146 4.259787 5.866968 5.571558 0.000000 2.753375 2.836835 5.852186 5.229306 3.951522 2.458489 2.169720 3.498119 1.108128 3.982009 2.691500 2.172228 2.840846 2.158761 3.349499 4.751956 4.277521 4.994969 2.726471 2.567299 3.878491 5.184174 3.748616 0.000000 5.515173 5.698942 2.781760 6.398691 6.409120 6.539673 3.497746 2.174583 3.889525 1.105867 4.088538 3.326228 4.705966 4.399643 2.166188 2.879525 5.040689 4.317904 4.602934 5.769698 6.444380 7.419312 2.387115 4.913191 0.000000 4.380426 5.462877 2.726514 5.871628 7.064386 6.617963 3.028472 2.188745 3.741368 1.109964 2.916763 3.233552 4.336982 4.796019 2.162514 2.672597 4.572902 3.919468 4.534275 6.119485 5.041834 6.791146 3.065700 4.521170 1.750454 0.000000 2.125289 4.255950 4.566022 5.212609 6.409747 5.145190 2.205149 2.979538 2.646999 2.877385 1.107761 2.617180 3.421680 4.188017 2.728346 3.795389 4.132288 4.287584 3.604424 5.123537 2.652789 5.561058 3.913554 2.746585 3.974926 2.682740 0.000000 2.117960 3.987625 3.451494 3.891379 7.173633 6.199227 2.211875 2.645414 3.505092 3.095205 1.111042 3.920338 2.866982 4.806784 3.751564 2.671296 2.888186 2.821709 5.187439 5.986717 2.753209 4.533398 3.703270 3.772514 4.056594 2.696205 1.807266 0.000000 5.253610 3.869851 5.404899 6.129540 2.518080 3.248777 3.148575 3.192986 2.222279 3.619354 4.539776 2.602832 3.790989 1.104863 3.198447 4.566959 4.982423 5.235942 3.338939 2.137905 6.567494 6.575593 2.519216 3.054336 3.899015 4.674245 4.650401 5.261441 0.000000 4.487057 2.275619 5.403566 4.746099 2.694464 3.057115 2.692230 3.240172 2.213763 4.284427 4.158623 3.446417 2.575614 1.104445 4.199969 4.305874 3.827305 4.460083 4.321897 2.096669 5.917182 5.014797 2.678637 2.713136 4.778337 5.182350 4.638726 4.871746 1.775304 0.000000 5.395600 6.218048 5.007537 7.632482 6.065004 5.652718 3.944355 3.543880 3.525353 2.226982 4.153772 2.123538 5.463057 4.340427 1.099410 4.767482 6.289268 5.995109 2.708910 5.243223 6.063025 8.279826 3.891233 4.241289 2.534817 2.611596 3.440851 4.575708 3.978588 5.189763 0.000000 4.821581 4.509981 2.624862 2.586105 8.144502 8.002866 4.009586 3.563559 5.516596 4.713645 4.258222 6.320514 3.503423 6.012293 5.991575 2.194643 2.147553 1.095470 7.802723 7.382905 5.716458 4.047053 3.976142 6.068946 5.043601 4.634057 5.191426 3.560639 6.261514 5.466919 6.896386 0.000000 5.634597 6.401469 6.981001 8.476682 5.276469 4.402629 4.681519 4.977438 3.546641 4.152742 4.878976 2.176533 6.051468 4.214118 2.639465 6.424497 7.253158 7.379716 1.104055 4.410273 6.208933 8.748046 5.182412 3.760541 4.672965 4.625029 4.062236 5.692647 4.103223 5.287264 2.361735 8.405540 0.000000 4.515959 5.366733 7.209428 7.636649 4.768858 3.193803 4.120813 4.966851 2.854180 4.618093 4.199767 2.176137 5.244623 3.695154 3.281169 6.388686 6.579086 7.021320 1.106615 3.611527 5.066481 7.633408 5.249833 2.535895 5.418610 5.054759 3.517725 5.209723 4.060894 4.682437 3.534255 8.083682 1.796681 0.000000 5.561083 5.514925 7.215463 7.995947 3.566444 2.832096 4.403920 4.911576 2.920309 4.584942 5.031469 2.185127 5.479153 3.017435 3.227017 6.446961 6.859110 7.214017 1.106909 2.792171 6.416269 8.134175 4.825623 3.046839 5.107009 5.333432 4.531269 5.992899 3.004461 4.113167 3.442435 8.296326 1.785800 1.765536 0.000000 2.129223 5.154153 6.571550 5.841263 7.815324 5.994901 4.087114 5.226185 4.404620 5.317928 2.712677 4.636373 4.666761 5.886028 5.059775 5.754875 5.245767 5.753136 5.094943 6.417202 1.109604 5.662659 6.137558 3.872592 6.409148 4.966635 2.451831 3.166347 6.618307 6.231187 5.618123 6.489072 5.570412 4.473058 5.989846 0.000000 2.136637 5.074276 5.907670 4.806370 8.597016 7.035564 4.185293 5.131394 5.066334 5.489902 2.736335 5.543383 4.400790 6.470721 5.724186 5.161098 4.443651 4.850065 6.367550 7.255620 1.109948 4.762080 6.118442 4.746447 6.518314 4.985204 3.027710 2.587800 7.188579 6.551751 6.403730 5.349905 6.883159 5.933916 7.236149 1.806998 0.000000 2.064374 4.682976 7.101370 5.054684 8.043245 6.212233 4.496583 5.819921 4.983614 6.341863 3.357211 5.691635 4.460181 6.245898 6.271638 6.133693 4.874381 5.693181 6.241888 6.683592 1.100945 4.499855 6.632319 4.307139 7.429821 6.097192 3.649983 3.723957 7.150007 6.314805 7.013892 6.324626 6.922772 5.581311 6.959123 1.804370 1.807127 0.000000 7.064317 5.209088 8.730121 8.036744 0.995899 2.386968 5.798597 6.435451 4.520088 6.954252 6.984564 5.093167 5.908693 3.268082 6.185040 7.733454 7.288443 8.011533 4.851317 1.968561 8.260315 7.899021 5.827652 4.491208 7.336331 7.928637 7.077805 7.937338 3.472169 3.559215 6.792471 9.025563 5.711697 5.082446 3.933358 8.274266 9.162935 8.445097 0.000000 4.588768 3.914717 6.725852 2.052293 8.401549 7.646199 5.372100 6.200464 6.426489 7.563278 5.368346 7.780396 4.011379 6.833039 8.203340 5.726252 3.308095 4.363926 8.865512 7.534545 5.219337 1.100121 6.537367 6.239781 8.312782 7.614616 6.426419 5.261507 7.658733 6.092397 9.256089 4.435559 9.781482 8.651366 9.214829 6.303358 5.195738 4.981214 8.938178 0.000000 4.273425 2.492684 6.564835 2.133489 6.723279 6.135854 4.558311 5.506668 5.310458 6.946833 4.989050 6.792826 3.056817 5.414896 7.399956 5.402897 2.936569 4.243658 7.787788 5.966985 5.280647 1.099709 5.611335 5.116659 7.676596 7.250015 6.013312 5.200431 6.280725 4.589680 8.489216 4.662866 8.786791 7.626601 7.959629 6.236141 5.584024 5.097114 7.221186 1.817789 0.000000 2.879256 2.723989 6.164431 2.139500 7.205312 6.136416 3.991489 5.124800 4.899301 6.361714 3.855384 6.221675 2.813861 5.516317 6.771164 5.025912 2.692607 3.948391 7.202942 6.159161 3.619975 1.103048 5.573977 4.571278 7.245797 6.435330 4.844775 4.004913 6.431049 4.976037 7.803047 4.422323 8.120586 6.906109 7.602433 4.650810 3.852823 3.412121 7.724518 1.817056 1.801933 0.000000 C16H20O6 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 0 288.1675999999998 AuxInfo=1/0/N:19,21,22,15,10,14,18,11,12,8,9,16,17,20,13,7,3,5,6,2,1,4/CRV:4.3,7.3,9.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:42OO1O1OOO1CCCCCC3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s2s7;s9;s10s12;s3s8;s4s13;s16s17;s12;s5s6s14;s1;s4;s8;s9;s10;s10;s11;s11;s14;s14;s15;s18;s19;s19;s19;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3503679 0.2313910 0.1999283 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= 14878 NPrTT= 75988 LenC2= 13448 LenP2D= 43126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.61D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1071.19719395633 -1071.22746442367 -0.030270467348 -1069.90828542750 1.319178996172 -1071.40261542341 -1.494329995906 -1071.43355993078 -0.030944507371 -1071.53900551487 -0.105445584094 -1071.60977358161 -0.070768066733 -1071.65247639497 -0.042702813367 -1071.65333787611 -0.000861481133 -1071.65394276284 -0.000604886729 -1071.65397805546 -0.000035292621 -1071.65398735039 -0.000009294931 -1071.65405593597 -0.000068585581 -1071.65405536980 0.000000566165 -1071.65405641189 -0.000001042091 -1071.65405667416 -0.000000262263 -1071.65405671861 -0.000000044448 -1071.65405672470 -0.000000006095 -1071.65405672530 -0.000000000598 -1071.65405672535 -0.000000000047 -1071.65405672535 -0.000000000004 -1071.65405673 21 1.066632769179e+03 -6.421026868780e+03 2.324902917611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541427. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 6.61D+02 1.58D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.77D+02 3.92D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.25D+00 8.55D-02. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 7.66D-04 1.79D-03. 84 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 6.38D-08 2.40D-05. 8 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 7.26D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.09D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 598 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.272 5.560 218.240 -7.585 -13.460 157.618 301.811 56.120 526.667 -20.417 -65.551 282.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5011.800S 2017-10-18T02:50:19.000+02:00 -18.81860 -18.81096 -18.78439 -18.78018 -18.76864 -18.75156 -10.04000 -10.01305 -9.99848 -9.99056 -9.96094 -9.95364 -9.95124 -9.94505 -9.92961 -9.92359 -9.91999 -9.91821 -9.91321 -9.90703 -9.90021 -9.88914 -1.01737 -0.99904 -0.97087 -0.95107 -0.94452 -0.93731 -0.80042 -0.75647 -0.72061 -0.71414 -0.68872 -0.66062 -0.64608 -0.62583 -0.62041 -0.59740 -0.57193 -0.55098 -0.54182 -0.52232 -0.47845 -0.47103 -0.46527 -0.45767 -0.44394 -0.43924 -0.43278 -0.42608 -0.42172 -0.41561 -0.41071 -0.40550 -0.40038 -0.39014 -0.38579 -0.37959 -0.37570 -0.36991 -0.36640 -0.35592 -0.35552 -0.35185 -0.34391 -0.34123 -0.33229 -0.32785 -0.32072 -0.31569 -0.30538 -0.30000 -0.29144 -0.28710 -0.28317 -0.27707 -0.23637 -0.22796 -0.22515 -0.21917 -0.20827 -0.20271 -0.12573 -0.06152 -0.05172 -0.01963 0.01476 0.03109 0.03203 0.03713 0.07459 0.07995 0.08409 0.09003 0.09810 0.10469 0.11288 0.11490 0.12084 0.12563 0.12982 0.13899 0.14215 0.14406 0.14891 0.15190 0.15547 0.16056 0.16557 0.16660 0.16796 0.17309 0.17825 0.18452 0.19245 0.19468 0.19873 0.20688 0.20877 0.21441 0.21808 0.22540 0.23387 0.24250 0.24650 0.25660 0.25828 0.26134 0.26747 0.27640 0.28610 0.28923 0.29984 0.30949 0.31318 0.32055 0.32593 0.32933 0.33156 0.34002 0.34476 0.35091 0.36267 0.36698 0.37682 0.38211 0.39109 0.39556 0.40093 0.40510 0.41494 0.42351 0.42938 0.44134 0.44934 0.45881 0.46194 0.48010 0.48693 0.49155 0.50222 0.50339 0.51753 0.52068 0.53652 0.53882 0.54551 0.56630 0.57093 0.58488 0.59359 0.61161 0.61984 0.62784 0.63320 0.65684 0.68279 0.68950 0.70515 0.73224 0.74066 0.75469 0.76434 0.77948 0.78929 0.79980 0.81337 0.82397 0.83851 0.85252 0.85799 0.86309 0.86919 0.88139 0.90445 0.91010 0.92023 0.93088 0.94367 0.96024 0.96932 0.97748 0.98371 0.99992 1.01963 1.02418 1.04196 1.04412 1.05097 1.06918 1.08817 1.09936 1.11121 1.11641 1.11724 1.12941 1.13541 1.15009 1.15440 1.18860 1.20814 1.21077 1.23986 1.24763 1.27149 1.29580 1.33689 1.35723 1.36908 1.39500 1.50481 1.53542 1.60265 1.68590 1.70931 1.74500 1.75766 1.78444 22.33683 22.41649 22.47981 22.50499 22.51393 22.52118 22.55692 22.60878 22.60902 22.63488 22.65580 22.67418 22.68682 22.70646 22.74885 22.75985 41.45858 41.52066 41.52570 41.53273 41.55289 41.57269 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.286247 -0.182688 -0.212075 -0.246643 -0.412976 -0.231959 0.155909 -0.265338 -0.197022 -0.470264 -0.390068 0.408387 0.043319 -0.570995 -0.421155 0.103376 0.253862 -0.453022 -0.832298 0.159202 -0.499339 -0.512635 0.283071 0.288876 0.247043 0.234272 0.244738 0.226058 0.266672 0.297077 0.218095 0.278570 0.223285 0.232951 0.236253 0.215331 0.209990 0.236087 0.377346 0.233073 0.261521 0.250359 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 O O O O O O C C C C C C C C C C C C C C C C -0.286247 -0.182688 -0.212075 -0.246643 -0.035630 -0.231959 0.155909 0.017734 0.091854 0.011051 0.080728 0.408387 0.043319 -0.007246 -0.203060 0.103376 0.253862 -0.174452 -0.139809 0.159202 0.162069 0.232319 0.00000 -1.52726407e-01 -3.82853944e-01 1.12993784e+00 1.95272342e+02 5.55984669e+00 2.18240384e+02 -7.58498457e+00 -1.34600278e+01 1.57618461e+02 -9.8149 -5.2285 -0.0008 -0.0005 -0.0004 8.4069 12.5021 36.2215 42.1564 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 10.2957 36.1486 42.1505 53.0493 57.8229 65.5321 91.9183 101.7390 110.3200 153.1245 158.7933 163.3293 176.0800 181.3460 189.4982 201.9429 223.6486 243.7774 255.2908 268.9833 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