Gaussian 09 GINC-KIMIK2042 LMORAN Bitartekari zentralaren dobletea base handiagoa erabiliz: EM64L-G09RevD.01 30-Nov-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 114 C1[X(C18H15Cl5PZr)] C1[X(C18H15Cl5PZr)] RB3LYP GenECP FOpt #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) opt guess=always freq 5D 7F scf=nosym empiricaldispersion=gd3 515.6553609999997 -1 1 AuxInfo=1/1/N:9,20,31,5,7,16,18,27,29,3,4,14,15,25,26,2,13,24,1;36;37;38;39;40;35/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;;;;;;/rA:40P4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHZrClClClClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s1;s35;s35;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11403.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) opt guess=always freq 5 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,8=11,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 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 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 90 35 35 35 35 35 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 89.9043000 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 3 3 3 3 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 35 35 35 2 13 24 35 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 1.853 1.8532 1.8532 2.5 1.4042 1.4062 1.3988 1.0862 1.3967 1.0883 1.3979 1.0874 1.399 1.0873 1.0871 1.4042 1.4061 1.3987 1.0862 1.3968 1.0883 1.398 1.0874 1.399 1.0873 1.0871 1.4043 1.4061 1.3987 1.0862 1.3968 1.0883 1.398 1.0875 1.399 1.0873 1.0871 2.44 2.44 2.44 2.44 2.44 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 13 13 24 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 1 36 36 36 36 37 37 38 38 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 35 35 35 35 35 35 35 35 35 13 24 35 24 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 37 38 39 40 37 38 39 40 39 40 39 40 101.7132 101.7109 116.4292 101.6907 116.4271 116.4268 124.3158 117.0508 118.6331 120.5514 119.9436 119.5051 120.8414 119.6334 119.5251 120.3029 119.6164 120.0802 120.0337 119.8003 120.1633 119.6291 120.1937 120.1764 124.2923 117.0616 118.646 120.5489 119.9382 119.5129 120.832 119.6356 119.5322 120.2991 119.619 120.0815 120.0331 119.7971 120.1674 119.633 120.1918 120.1744 124.3107 117.051 118.6381 120.5489 119.9675 119.4835 120.8393 119.6287 119.5319 120.3021 119.6119 120.0857 120.0319 119.8015 120.1642 119.6314 120.1922 120.1754 90.0 89.9998 90.0002 90.0 90.0002 90.0 90.0 89.9998 89.9998 90.0 90.0 90.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 1 37 39 1 37 39 35 35 35 35 35 35 36 38 40 36 38 40 37 1 1 37 1 1 -1 -1 -1 -2 -2 -2 180.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9998 180.0002 179.9998 179.9998 180.0002 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 13 13 24 24 35 35 2 2 24 24 35 35 2 2 13 13 35 35 2 2 2 2 13 13 13 13 24 24 24 24 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 35 35 35 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 3 4 3 4 3 4 14 15 14 15 14 15 25 26 25 26 25 26 37 38 39 40 37 38 39 40 37 38 39 40 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -11.4422 168.3766 93.2907 -86.8904 -139.0768 40.7421 93.1469 -86.9924 -11.6019 168.2588 -139.2172 40.6435 -11.6203 168.2086 93.1303 -87.0407 -139.2543 40.5747 77.8537 -102.1461 -12.1461 167.8538 -42.1586 137.8416 -132.1584 47.8414 -162.1373 17.8629 107.8629 -72.1373 -179.841 0.1408 0.3427 -179.6754 179.1666 -0.6892 -1.0038 179.1403 0.3601 -179.8868 -179.6218 0.1313 0.9616 -179.6308 -179.1824 0.2252 -0.413 179.9111 179.835 0.1591 -0.2425 179.4334 -179.648 0.028 -179.7808 0.1543 0.3605 -179.7043 179.1435 -0.6988 -0.9876 179.17 0.3368 -179.8885 -179.5986 0.1761 0.9168 -179.6513 -179.2406 0.1912 -0.4182 179.9176 179.8082 0.1439 -0.2037 179.4606 -179.6334 0.031 -179.8024 0.1786 0.3712 -179.6478 179.1523 -0.704 -1.0087 179.135 0.3447 -179.87 -179.6364 0.1489 0.9297 -179.6379 -179.2138 0.2185 -0.4346 179.9225 179.7811 0.1382 -0.1975 179.4455 -179.6278 0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 240 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= 14535 NPrTT= 82793 LenC2= 13193 LenP2D= 44586. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 522 RedAO= T EigKep= 1.03D-06 NBF= 522 NBsUse= 519 1.00D-06 EigRej= 9.63D-07 NBFU= 519 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00478 0.01040 0.01403 0.01581 0.01686 0.01737 0.01975 0.02027 0.02064 0.02071 0.02084 0.02092 0.02098 0.02104 0.02107 0.02109 0.02110 0.02111 0.02114 0.02115 0.02118 0.02120 0.02127 0.02133 0.02146 0.02159 0.02195 0.02239 0.02316 0.02442 0.02722 0.03517 0.05525 0.06128 0.06600 0.08728 0.09586 0.11014 0.11166 0.11265 0.11462 0.11793 0.12713 0.14519 0.14869 0.15837 0.15897 0.15982 0.15987 0.15996 0.15998 0.16002 0.16012 0.16022 0.16027 0.16058 0.16088 0.16163 0.16252 0.16434 0.17626 0.19396 0.19899 0.21996 0.22010 0.22025 0.22059 0.22098 0.22180 0.22767 0.22988 0.23179 0.23699 0.24201 0.26229 0.26719 0.29021 0.33847 0.34315 0.34696 0.35109 0.35110 0.35114 0.35131 0.35134 0.35136 0.35147 0.35148 0.35150 0.35303 0.35518 0.35757 0.37153 0.38957 0.41479 0.41658 0.41682 0.41988 0.42502 0.42799 0.44397 0.45052 0.45270 0.45462 0.45609 0.45898 0.46014 0.46029 0.46074 0.46290 0.46604 0.47165 0.57751 RFO step: Lambda=-1.06286176D-10. 1 2 0.00005892 0.00000000 0.00000000 0.00000000 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 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 3.47726 3.50003 3.49785 5.66964 2.64963 2.65685 2.64318 2.05133 2.63487 2.05279 2.63979 2.05550 2.64428 2.05464 2.05551 2.65803 2.64774 2.63584 2.05332 2.64582 2.04570 2.64695 2.05588 2.63819 2.05464 2.05605 2.65177 2.65396 2.64220 2.05249 2.63856 2.05074 2.64189 2.05614 2.64248 2.05474 2.05590 4.55819 4.69658 4.68290 4.66278 4.73383 1.81063 1.81227 1.93831 1.74441 2.09869 2.02509 2.13789 2.06384 2.07630 2.10150 2.09649 2.08516 2.10333 2.09095 2.08873 2.09906 2.08577 2.09834 2.09818 2.08580 2.09892 2.08752 2.09819 2.09736 2.10202 2.10246 2.07821 2.10667 2.09145 2.08507 2.09698 2.09561 2.09059 2.09297 2.09085 2.09936 2.10252 2.08119 2.09948 2.08897 2.09564 2.09857 2.15836 2.04568 2.07807 2.10304 2.09748 2.08264 2.09992 2.09119 2.09199 2.09678 2.08763 2.09877 2.10087 2.08329 2.09888 2.08765 2.09711 2.09840 1.41260 1.41716 1.48360 1.40831 1.72572 1.72911 1.70832 1.68297 1.53972 1.56744 1.53948 1.55891 3.13833 2.82976 2.89192 3.09059 3.10569 3.13652 0.43356 -2.81824 2.25019 -1.00160 -1.84458 1.18681 0.94598 -2.22971 -0.92199 2.18550 3.12420 -0.05148 -0.30880 2.88328 1.55786 -1.53325 -2.44064 0.75144 1.37665 -1.72903 -0.17651 2.97016 -0.73998 2.43751 -2.29314 0.85352 -2.84283 0.33467 1.88720 -1.24932 3.05569 -0.07716 0.02505 -3.10779 -3.07039 0.05073 -0.03502 3.08610 -0.00076 -3.13564 3.13214 -0.00273 0.02067 3.13706 -3.10047 0.01591 -0.01398 -3.13882 3.12085 -0.00399 0.00406 3.12890 -3.11214 0.01271 3.11898 -0.02029 0.01101 -3.12826 -3.11536 0.02303 -0.00740 3.13099 -0.00650 3.13965 3.13278 -0.00426 -0.00066 3.13995 -3.13906 0.00155 -0.00170 -3.13853 3.13532 -0.00151 0.00526 -3.14110 -3.13534 0.00149 -3.08811 0.06172 0.00212 -3.13124 3.08494 -0.07105 -0.00859 3.11861 0.00375 -3.13602 3.13718 -0.00260 0.00924 3.13278 -3.11795 0.00559 -0.00318 -3.13729 3.13658 0.00247 -0.00329 3.13081 -3.12667 0.00744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.47726 3.50002 3.49785 5.66965 2.64964 2.65685 2.64318 2.05133 2.63487 2.05279 2.63979 2.05550 2.64428 2.05464 2.05551 2.65803 2.64774 2.63584 2.05332 2.64582 2.04570 2.64695 2.05588 2.63819 2.05464 2.05605 2.65177 2.65396 2.64220 2.05249 2.63856 2.05074 2.64189 2.05614 2.64248 2.05474 2.05590 4.55819 4.69657 4.68291 4.66278 4.73383 1.81063 1.81228 1.93829 1.74442 2.09870 2.02509 2.13788 2.06385 2.07630 2.10150 2.09649 2.08516 2.10333 2.09095 2.08873 2.09906 2.08577 2.09834 2.09818 2.08580 2.09892 2.08752 2.09819 2.09736 2.10203 2.10245 2.07821 2.10667 2.09145 2.08507 2.09698 2.09561 2.09059 2.09297 2.09085 2.09936 2.10251 2.08119 2.09948 2.08897 2.09564 2.09857 2.15835 2.04568 2.07807 2.10304 2.09748 2.08264 2.09992 2.09119 2.09199 2.09678 2.08763 2.09877 2.10087 2.08329 2.09888 2.08765 2.09711 2.09840 1.41260 1.41716 1.48361 1.40832 1.72573 1.72910 1.70831 1.68297 1.53973 1.56744 1.53948 1.55891 3.13833 2.82976 2.89193 3.09059 3.10569 3.13651 0.43363 -2.81818 2.25028 -1.00154 -1.84450 1.18687 0.94594 -2.22976 -0.92204 2.18544 3.12415 -0.05155 -0.30884 2.88324 1.55782 -1.53329 -2.44066 0.75142 1.37668 -1.72901 -0.17649 2.97018 -0.73995 2.43754 -2.29312 0.85355 -2.84281 0.33468 1.88720 -1.24931 3.05567 -0.07718 0.02505 -3.10779 -3.07036 0.05075 -0.03502 3.08610 -0.00076 -3.13564 3.13214 -0.00274 0.02067 3.13705 -3.10047 0.01591 -0.01398 -3.13882 3.12085 -0.00400 0.00405 3.12891 -3.11214 0.01272 3.11896 -0.02031 0.01101 -3.12826 -3.11535 0.02304 -0.00740 3.13099 -0.00650 3.13965 3.13278 -0.00426 -0.00066 3.13995 -3.13906 0.00155 -0.00170 -3.13853 3.13532 -0.00151 0.00527 -3.14110 -3.13533 0.00148 -3.08811 0.06172 0.00212 -3.13124 3.08494 -0.07105 -0.00859 3.11861 0.00375 -3.13602 3.13718 -0.00260 0.00924 3.13278 -3.11795 0.00558 -0.00318 -3.13729 3.13658 0.00247 -0.00330 3.13081 -3.12667 0.00744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000287 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.571421e-10 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 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 35 35 35 2 13 24 35 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 1.8401 1.8521 1.851 3.0002 1.4021 1.4059 1.3987 1.0855 1.3943 1.0863 1.3969 1.0877 1.3993 1.0873 1.0877 1.4066 1.4011 1.3948 1.0866 1.4001 1.0825 1.4007 1.0879 1.3961 1.0873 1.088 1.4033 1.4044 1.3982 1.0861 1.3963 1.0852 1.398 1.0881 1.3983 1.0873 1.0879 2.4121 2.4853 2.4781 2.4674 2.505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 13 13 24 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 1 36 36 36 36 37 37 38 38 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 35 35 35 35 35 35 35 35 35 13 24 35 24 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 37 38 39 40 37 38 39 40 39 40 39 40 103.7412 103.8355 111.0568 99.9475 120.2463 116.0289 122.4922 118.2491 118.963 120.407 120.1201 119.471 120.5117 119.8026 119.6753 120.2671 119.5058 120.226 120.217 119.5078 120.2594 119.6058 120.2176 120.1696 120.4368 120.4622 119.0726 120.7033 119.831 119.4656 120.1484 120.0696 119.7818 119.9185 119.7967 120.2843 120.4652 119.2435 120.2912 119.6891 120.0712 120.2391 123.6647 117.2087 119.0647 120.4951 120.1768 119.3264 120.3164 119.8165 119.862 120.1369 119.6122 120.2508 120.3712 119.3638 120.2569 119.6134 120.1557 120.2295 80.9363 81.1973 85.0042 80.6904 98.8767 99.0704 97.8795 96.427 88.2196 89.8077 88.2057 89.319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 1 37 39 1 37 35 35 35 35 35 36 38 40 36 38 37 1 1 37 1 -1 -1 -1 -2 -2 179.8129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.1336 165.6946 177.0777 177.9427 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 13 13 24 24 35 35 2 2 24 24 35 35 2 2 13 13 35 35 2 2 2 2 13 13 13 13 24 24 24 24 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 35 35 35 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 3 4 3 4 3 4 14 15 14 15 14 15 25 26 25 26 25 26 37 38 39 40 37 38 39 40 37 38 39 40 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 24.8409 -161.4734 128.9267 -57.3876 -105.6866 67.9992 54.2008 -127.7527 -52.8264 125.2201 179.0037 -2.9498 -17.6928 165.1995 89.2587 -87.849 -139.8382 43.0542 78.8764 -99.0663 -10.113 170.1775 -42.398 139.6593 -131.3875 48.9031 -162.8822 19.1751 108.1284 -71.581 175.078 -4.421 1.4355 -178.0635 -175.9202 2.9065 -2.0065 176.8203 -0.0437 -179.6589 179.4585 -0.1567 1.1845 179.7401 -177.6437 0.9119 -0.8009 -179.8412 178.8115 -0.2288 0.2324 179.273 -178.3123 0.7284 178.7042 -1.1627 0.6309 -179.2361 -178.497 1.3196 -0.4242 179.3925 -0.3722 179.8886 179.4953 -0.244 -0.0376 179.9061 -179.8548 0.089 -0.0972 -179.8244 179.6408 -0.0865 0.3016 -179.9716 -179.6415 0.0853 -176.9355 3.5364 0.1216 -179.4066 176.7538 -4.071 -0.4922 178.683 0.215 -179.6809 179.7472 -0.1487 0.5295 179.4949 -178.6453 0.3201 -0.1825 -179.7536 179.7127 0.1416 -0.1886 179.3822 -179.1447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 6 8 10 11 12 17 19 21 22 23 28 30 32 33 34 2 3 4 5 7 9 13 14 15 16 18 20 24 25 26 27 29 31 1 36 37 38 39 40 6-31+g* 35 sdd 1 15 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 40 12 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3.407324 3.875092 2.151697 3.406921 4.961616 1.087266 2.468973 2.159260 4.310382 0.000000 5.751485 6.459159 6.058971 7.815633 7.123768 5.112710 8.661091 8.339933 8.360969 7.134255 9.704957 9.222728 3.899667 3.406267 3.413465 2.161716 4.299600 2.159330 4.302746 1.088016 2.494512 2.492419 0.000000 1.850983 2.905347 4.064082 3.325121 5.196410 4.350264 4.635612 3.034120 5.433117 6.118722 5.256294 6.474442 2.835663 3.231512 3.953394 4.511748 2.963237 5.052718 4.249095 5.287250 5.134006 5.963311 6.317185 0.000000 2.876613 3.162013 4.194230 3.286405 5.075339 4.630876 4.347059 3.067954 5.139833 5.988543 4.864832 6.084474 3.651352 3.538460 4.946295 4.770083 2.845036 5.889229 5.421797 5.822808 5.122747 6.890989 6.790790 1.403254 0.000000 2.788498 4.203675 5.369248 4.575867 6.555907 5.549111 5.918368 4.090023 6.791255 7.468378 6.451240 7.834023 3.553931 4.074034 4.328997 5.160526 4.007574 5.362171 4.463735 5.723716 5.818784 6.133578 6.692944 1.404415 2.419973 0.000000 4.169414 4.545840 5.550208 4.509020 6.347694 5.969756 5.451820 4.133389 6.304483 7.237667 5.796012 7.168240 4.806508 4.545891 6.022126 5.596711 3.824633 6.848148 6.514827 6.672388 5.791468 7.828146 7.553788 2.432156 1.398195 2.795143 0.000000 3.036405 2.672953 3.519539 2.718914 4.207456 4.077219 3.555816 2.793725 4.222271 5.099684 4.126212 5.119773 3.759932 3.476860 5.145293 4.718279 2.597206 6.052938 5.690718 5.883019 4.978231 7.098370 6.839723 2.163577 1.086133 3.408559 2.149937 0.000000 4.106080 5.320470 6.480144 5.518834 7.580374 6.702383 6.770403 4.940137 7.708146 8.498840 7.179529 8.700506 4.727189 4.967046 5.520882 5.925194 4.746376 6.394114 5.737962 6.578610 6.407164 7.164376 7.458202 2.429320 2.791011 1.396265 2.416995 3.877078 0.000000 2.879284 4.554995 5.687313 5.035966 6.949757 5.765065 6.423842 4.554222 7.267736 7.836126 6.990852 8.334728 3.589926 4.401662 4.035502 5.405910 4.577429 5.110433 3.937874 5.712792 6.198463 5.732645 6.672359 2.160014 3.405042 1.085204 3.880195 4.309001 2.153167 0.000000 4.660257 5.465247 6.562022 5.496508 7.497110 6.886955 6.576604 4.962802 7.503936 8.404381 6.898804 8.413788 5.257922 5.173972 6.269916 6.125810 4.676764 7.073360 6.652140 7.016769 6.400447 7.952205 7.863790 2.812206 2.423270 2.424711 1.398030 3.402364 1.398339 3.405879 0.000000 5.030550 5.097594 5.976693 4.923027 6.585773 6.456096 5.637118 4.622856 6.432462 7.428436 5.880391 7.182622 5.601907 5.144058 6.877232 6.113776 4.275385 7.627843 7.443712 7.302916 6.136300 8.643943 8.128969 3.414082 2.154593 3.883169 1.088060 2.467806 3.406044 4.968189 2.161255 0.000000 4.936294 6.292670 7.461011 6.500270 8.600805 7.632209 7.775931 5.862900 8.741462 9.516712 8.156130 9.741844 5.482895 5.800793 6.084419 6.648048 5.692214 6.894176 6.202050 7.155266 7.150338 7.553018 7.976377 3.409743 3.878249 2.149585 3.405310 4.964314 1.087321 2.469786 2.160985 4.309314 0.000000 5.747894 6.511401 7.588022 6.468985 8.470519 7.919458 7.476134 5.900351 8.420484 9.366326 7.715432 9.283853 6.284521 6.112433 7.262570 6.961272 5.586372 7.987415 7.658245 7.859068 7.135557 8.845133 8.639095 3.900131 3.409727 3.410663 2.160142 4.299793 2.161204 4.303905 1.087936 2.492708 2.493964 0.000000 3.000243 4.044069 4.950434 4.429069 5.996061 5.114631 5.577139 4.157176 6.273280 6.810909 6.139803 7.244195 4.246179 5.575576 4.303414 6.667371 5.920499 5.649159 3.570181 6.700425 7.662811 6.028329 7.715507 4.159511 5.386196 4.291972 6.457695 5.701815 5.578654 3.682022 6.543189 7.411034 6.001741 7.543528 0.000000 5.410628 6.341753 7.154045 6.542313 8.052929 7.298154 7.520696 6.170460 8.227264 8.799394 7.910083 9.084670 6.520649 7.896500 6.283959 8.883754 8.313099 7.490047 5.337999 8.707114 9.921287 7.597799 9.640045 6.433738 7.666285 6.297702 8.616428 8.032704 7.427567 5.509630 8.515213 9.583690 7.601037 9.420807 2.412089 0.000000 3.581756 4.247132 4.438932 5.122189 5.446104 4.175987 6.020116 5.374761 6.166644 5.918898 6.834413 7.070070 3.914998 5.214966 3.483006 5.978564 5.833255 4.550149 2.690947 5.700879 7.010230 4.724376 6.586417 5.319354 6.452878 5.761097 7.722312 6.504604 7.152634 5.213724 8.028741 8.606795 7.678373 9.093505 2.485323 3.720900 0.000000 3.587035 4.587345 5.892811 4.416673 6.842215 6.341678 5.622977 3.604769 6.734525 7.847576 5.870498 7.680486 5.211604 6.263848 5.703576 7.514219 6.276240 7.055588 5.248615 7.860946 8.361362 7.613857 8.912741 3.585607 4.589730 3.351721 5.256489 5.155574 4.223063 2.995856 5.104716 6.179552 4.545613 5.947613 2.478086 3.720717 4.902413 0.000000 3.714885 3.543783 4.313139 3.331718 4.834316 4.878674 3.992629 3.207902 4.704403 5.678688 4.353032 5.482827 5.256279 6.326044 5.710533 7.555441 6.368922 7.051830 5.239216 7.873283 8.412459 7.591203 8.917614 4.929052 5.697768 5.579019 6.876555 5.613304 6.779701 5.383929 7.355736 7.595709 7.434534 8.357480 2.467436 3.679434 3.447321 3.441838 0.000000 3.583994 5.294130 6.133775 6.021050 7.436353 5.963998 7.343475 5.741652 7.971983 8.172306 8.019107 9.029129 3.989687 5.281839 3.572274 6.056909 5.883134 4.641700 2.777881 5.789704 7.083982 4.814370 6.676008 4.229486 5.632472 3.730620 6.442100 6.260023 4.867156 2.727048 6.125556 7.512963 4.968159 7.025577 2.505033 3.666892 3.522816 3.502646 4.933758 0.000000 C18H15Cl5PZr(1-) 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 0 515.6553609999997 AuxInfo=1/1/N:9,20,31,5,7,16,18,27,29,3,4,14,15,25,26,2,13,24,1;36;37;38;39;40;35/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;;;;;;/rA:40PC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHZrClClClClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;;s35;s35;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1560006 0.1122207 0.1092831 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 543 543 543 543 MxSgAt= 40 MxSgA2= 40. Grimme-D3 -0.0658040493 Grimme-D3 -0.0635386154 Grimme-D3 -0.0639211666 Grimme-D3 -0.0635513027 Grimme-D3 -0.0635439092 Grimme-D3 -0.0634152825 Grimme-D3 -0.0634910470 Grimme-D3 -0.0638235876 Grimme-D3 -0.0637354881 Grimme-D3 -0.0639292625 Grimme-D3 -0.0642048359 Grimme-D3 -0.0645693678 Grimme-D3 -0.0646662506 Grimme-D3 -0.0648607791 Grimme-D3 -0.0648439178 Grimme-D3 -0.0650135645 Grimme-D3 -0.0649278602 Grimme-D3 -0.0648548541 Grimme-D3 -0.0649795635 Grimme-D3 -0.0650458582 Grimme-D3 -0.0651437261 Grimme-D3 -0.0654744310 Grimme-D3 -0.0652016045 Grimme-D3 -0.0652962597 Grimme-D3 -0.0652286835 Grimme-D3 -0.0652361070 Grimme-D3 -0.0652596175 Grimme-D3 -0.0652285853 Grimme-D3 -0.0652291927 Grimme-D3 -0.0652419342 Grimme-D3 -0.0652530509 Grimme-D3 -0.0652615992 Grimme-D3 -0.0652609314 Grimme-D3 -0.0652621032 Grimme-D3 -0.0652626434 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= 14535 NPrTT= 82793 LenC2= 13105 LenP2D= 44172. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 522 RedAO= T EigKep= 1.07D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 8.54D-07 NBFU= 520 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3384.31561509889 -3384.48499961872 -0.169384519825 -3384.70173960554 -0.216739986828 -3384.79050121631 -0.088761610768 -3384.81884628327 -0.028345066953 -3384.82037543817 -0.001529154905 -3384.82071167508 -0.000336236904 -3384.82072963039 -0.000017955314 -3384.82073149094 -0.000001860553 -3384.82073178315 -0.000000292204 -3384.82073179507 -0.000000011918 -3384.82073179776 -0.000000002692 -3384.82073179771 0.000000000049 -3384.82073179751 0.000000000201 -3384.82073179770 -0.000000000192 -3384.82073179752 0.000000000183 -3384.82073179807 -0.000000000558 -3384.82073180 17 3.343515042630e+03 -1.488098275926e+04 4.720079995508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 930113 IEndB= 930113 NGot= 419430400 MDV= 418818878 LenX= 418818878 LenY= 418516928 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. 5.36123894e+00 1.96373937e-03 -3.56281142e-02 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 15 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 40 17 17 17 17 17 -0.000280891 -0.000265223 0.085085735 -0.006030368 -0.005220467 -0.003585431 0.002415420 0.003518641 -0.001129184 0.007481158 -0.008244596 0.012562557 0.000706030 -0.000284933 0.000699265 -0.000436133 0.000352007 -0.000176837 -0.000258127 0.002000167 0.003120165 -0.001609346 -0.002865254 0.016127383 0.000314835 0.000198049 -0.001879162 0.000104809 0.000525501 0.000097773 0.000577496 0.000202630 -0.000615271 -0.000604487 -0.000112488 0.000396950 -0.001778605 0.009158734 -0.004436906 0.001877281 -0.004422943 -0.000551072 -0.003250305 0.002143065 0.009457273 -0.000884303 -0.000668500 -0.000019423 0.000581610 0.000234819 -0.000155995 0.003024303 -0.001257773 0.003518594 0.004135405 0.005343791 0.012587809 -0.000404131 0.000176372 -0.001189806 0.000382879 -0.000373868 0.000142128 -0.000116162 -0.000490155 -0.000754452 0.000284039 0.000626163 0.000539512 0.007172980 -0.001676019 -0.003173547 -0.004146691 0.001679747 -0.001333200 0.002120397 0.004229021 -0.000327706 0.000579303 0.000740660 0.000022554 -0.000119890 -0.000454324 -0.000318471 -0.001693175 -0.000075149 0.001923832 0.001129175 -0.001546271 0.002882107 -0.000796944 0.000410818 -0.000811963 -0.000465698 -0.000177510 0.000083875 -0.000616062 0.000044986 -0.000675413 0.000324978 -0.000400840 0.000260551 0.003722710 -0.002268263 -0.092594605 -0.000078314 0.000172857 -0.012233065 -0.016305305 0.001343744 -0.015664361 0.006363527 -0.010460612 0.005149716 -0.011937045 -0.001530433 -0.022625965 0.008513647 0.009693852 0.009594054 0.092594605 0.012534739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3384.36236464507 -3384.52850976220 -0.166145117139 -3384.72981915635 -0.201309394146 -3384.84003596553 -0.110216809180 -3384.88288896971 -0.042853004183 -3384.88387330792 -0.000984338209 -3384.88433483427 -0.000461526350 -3384.88437086681 -0.000036032540 -3384.88437306466 -0.000002197846 -3384.88437339918 -0.000000334519 -3384.88437342764 -0.000000028463 -3384.88437343050 -0.000000002859 -3384.88437343065 -0.000000000155 -3384.88437343080 -0.000000000147 -3384.88437343067 0.000000000131 -3384.88437343056 0.000000000108 -3384.88437343085 -0.000000000295 -3384.88437343 17 3.342814525921e+03 -1.473676643606e+04 4.648243100422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 930113 IEndB= 930113 NGot= 419430400 MDV= 418818878 LenX= 418818878 LenY= 418516928 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. (Enter /mnt/data/applications/G09/g09/l716.exe) PT241488.900S Sat Dec 1 05:24:06 2018 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 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Zr Cl Cl Cl Cl Cl 0.959592 -0.232988 0.072638 -0.040206 -0.124780 0.205133 -0.232399 0.206699 -0.192785 0.164764 0.176107 0.163387 -0.383821 0.008230 0.054057 -0.129696 0.203492 -0.193346 0.158185 -0.229291 0.164392 0.176427 0.163464 -0.056638 0.153737 0.168741 -0.388583 0.209537 -0.652535 0.255202 -0.236136 0.165106 0.177204 0.164563 0.219099 -0.497862 -0.438737 -0.454483 -0.407676 -0.497792 -1.00000 -101.37785 -101.36915 -101.36818 -101.36698 -101.36417 -77.01305 -10.12163 -10.12146 -10.11969 -10.11964 -10.11944 -10.11912 -10.11784 -10.11684 -10.11683 -10.11568 -10.11521 -10.11440 -10.11417 -10.11318 -10.11186 -10.11183 -10.10897 -10.10722 -9.30869 -9.29877 -9.29810 -9.29695 -9.29461 -7.06705 -7.06461 -7.06454 -7.05720 -7.05658 -7.05545 -7.05500 -7.05462 -7.05435 -7.05380 -7.05317 -7.05306 -7.05264 -7.05087 -7.05021 -6.49074 -4.65280 -4.65269 -4.64856 -2.06433 -1.19451 -1.19350 -1.19344 -0.78692 -0.77928 -0.77754 -0.70056 -0.67441 -0.67423 -0.67153 -0.66889 -0.66771 -0.66298 -0.65660 -0.65012 -0.64546 -0.64421 -0.57913 -0.53528 -0.53418 -0.52861 -0.52336 -0.52092 -0.48595 -0.44440 -0.44284 -0.42559 -0.38471 -0.38158 -0.38035 -0.37521 -0.37223 -0.37086 -0.35010 -0.34800 -0.34617 -0.33911 -0.33192 -0.30282 -0.29644 -0.29038 -0.28956 -0.27463 -0.27201 -0.27116 -0.25494 -0.25145 -0.25000 -0.23907 -0.23853 -0.22129 -0.21838 -0.21400 -0.21354 -0.20770 -0.20742 -0.19331 -0.18543 -0.18299 -0.17986 -0.17830 -0.17320 -0.17018 -0.16900 -0.16845 -0.16523 -0.16261 -0.15206 -0.14686 0.03617 0.03989 0.04198 0.04364 0.05251 0.05707 0.06178 0.06387 0.06671 0.07440 0.07510 0.07714 0.08394 0.09510 0.09698 0.09919 0.10066 0.10700 0.11070 0.11518 0.11907 0.12180 0.12462 0.12615 0.13198 0.13331 0.14088 0.14149 0.14609 0.14798 0.15014 0.15491 0.15577 0.15752 0.16435 0.16672 0.17372 0.17598 0.17653 0.17888 0.18302 0.18481 0.18610 0.18955 0.19264 0.19362 0.19783 0.20146 0.20661 0.20765 0.21357 0.21655 0.21851 0.22168 0.22270 0.22531 0.22585 0.23008 0.23339 0.23516 0.23863 0.24042 0.24544 0.24604 0.25047 0.25149 0.25339 0.25787 0.25890 0.26054 0.26146 0.26523 0.26685 0.26781 0.27115 0.27500 0.27559 0.27794 0.28168 0.28358 0.28519 0.28591 0.28896 0.29014 0.29304 0.29321 0.29667 0.29970 0.30139 0.30423 0.30721 0.30826 0.31089 0.31256 0.31348 0.31666 0.31911 0.32425 0.32587 0.32884 0.33250 0.33428 0.33637 0.33865 0.33976 0.34349 0.34494 0.34826 0.35260 0.35422 0.35805 0.36223 0.36306 0.36375 0.36712 0.37062 0.37561 0.37586 0.37830 0.38088 0.38455 0.38555 0.39081 0.39266 0.39498 0.39791 0.39967 0.40434 0.41092 0.41261 0.41528 0.41747 0.42363 0.42395 0.42898 0.43570 0.44140 0.44310 0.44609 0.44984 0.45297 0.46124 0.46472 0.47270 0.47507 0.48070 0.48715 0.49233 0.49686 0.51103 0.51240 0.52720 0.52903 0.53375 0.54338 0.54805 0.59825 0.61602 0.64204 0.64705 0.65770 0.65878 0.68982 0.69207 0.70330 0.71350 0.72648 0.73973 0.75077 0.76181 0.76987 0.77239 0.77858 0.77983 0.78718 0.79547 0.79802 0.80461 0.81143 0.81339 0.81749 0.82195 0.82428 0.82886 0.83092 0.83643 0.83893 0.84378 0.84828 0.84990 0.85474 0.85586 0.86321 0.86454 0.87286 0.87313 0.87683 0.88017 0.88179 0.88867 0.89384 0.90185 0.90355 0.90751 0.91377 0.92175 0.92467 0.93151 0.93291 0.93706 0.94043 0.94474 0.95359 0.96214 0.96992 0.97073 0.97643 0.98034 0.98423 0.98720 0.99421 0.99468 0.99693 1.00314 1.00647 1.01155 1.01216 1.01515 1.01563 1.01874 1.02330 1.02512 1.02760 1.03053 1.03280 1.03443 1.03741 1.04153 1.04950 1.05291 1.05366 1.05720 1.06590 1.07190 1.07572 1.08455 1.08920 1.09917 1.10544 1.11173 1.11259 1.12692 1.13058 1.13579 1.15156 1.15802 1.16000 1.16808 1.17243 1.17542 1.17842 1.19008 1.19476 1.20441 1.21240 1.22310 1.22906 1.23329 1.24013 1.24726 1.25947 1.26555 1.27791 1.28210 1.28467 1.29637 1.30181 1.31010 1.31517 1.32089 1.32137 1.32750 1.33316 1.33735 1.34869 1.35355 1.35831 1.36712 1.36816 1.38348 1.39422 1.39738 1.41551 1.44344 1.44629 1.45517 1.48506 1.50888 1.51758 1.52862 1.53144 1.54439 1.54949 1.55250 1.55877 1.56345 1.56537 1.57067 1.57267 1.57834 1.58431 1.59229 1.59482 1.61393 1.61668 1.62606 1.64777 1.66516 1.69733 1.71821 1.73335 1.79132 1.86341 1.87011 1.89973 1.92721 1.95596 1.96179 1.96907 1.98064 1.99416 2.00202 2.04611 2.05359 2.06266 2.09099 2.10081 2.10397 2.11099 2.12815 2.15696 2.19944 2.20502 2.21148 2.21311 2.22759 2.23199 2.23375 2.23603 2.23895 2.24872 2.25006 2.26008 2.26262 2.26561 2.28137 2.29336 2.31036 2.32357 2.37329 2.37567 2.37847 2.38714 2.39044 2.39569 2.40715 2.41057 2.42956 2.66520 2.67591 2.67916 2.70823 2.71381 2.71695 2.72029 2.72304 2.72830 2.74670 2.75609 2.76361 2.78478 2.79817 2.80029 2.83678 2.84323 2.85346 2.86851 2.87105 2.89311 2.93551 2.95683 2.97030 3.12845 3.13831 3.14472 3.45422 3.45529 3.45975 25.09697 25.09994 25.10897 33.10957 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 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Zr Cl Cl Cl Cl Cl 1.211633 0.618444 -0.146401 -0.382817 -0.208568 0.199433 -0.379214 0.223427 -0.294981 0.165402 0.170015 0.162722 -0.751941 0.360836 0.648827 -0.560626 0.196063 -0.772034 0.261539 -0.048727 0.164666 0.176622 0.163421 -0.109314 0.246558 0.233825 -0.555299 0.198677 -0.589232 0.246343 -0.161125 0.163382 0.174120 0.162110 0.124411 -0.458207 -0.476835 -0.452115 -0.406036 -0.519006 -1.00000 4.77216166e+00 -2.34555824e-01 -5.38532479e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1296 -0.5962 -0.1369 12.1450 -252.3412 -226.4240 -225.9653 -2.2371 0.8911 2.0732 -17.4311 8.4861 8.9449 -2.2371 0.8911 2.0732 25.8053 -25.2677 3.4453 -1.5314 -4.9677 2.7188 11.7505 22.1166 -4.7694 0.3361 -8049.2730 -4771.2375 -4560.0820 37.6330 22.0740 -99.6482 -1.4596 -35.3190 15.4149 -2173.3714 -1990.0538 -1418.3914 17.3641 34.9886 34.7629 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3384.8843734 6.497E-9 8.006E-7 4.2710655,7.8410389,-12.1121044,-0.3362557,-3.7493033,-2.0466917 C01 [X(C18H15Cl5P1Zr1)] 0.4342649 0.1425163 4.7563165 -0.000001622 0.000002677 0.000001996 0.000001591 -0.000001685 -0.000001100 -0.000000650 -0.000000371 0.000000496 0.000001102 0.000000016 0.000000998 0.000000319 0.000000040 0.000000168 -0.000000080 -0.000000376 -0.000000177 0.000000225 -0.000000538 0.000000978 0.000000394 -0.000000111 0.000001062 0.000000866 -0.000000981 0.000000030 0.000000161 -0.000000783 0.000000132 0.000001003 -0.000000436 0.000000687 0.000000760 -0.000000686 0.000000695 -0.000000340 -0.000000878 0.000000177 -0.000000584 0.000000456 -0.000000458 -0.000000553 -0.000000620 -0.000000793 -0.000000437 0.000000104 -0.000000119 0.000000036 0.000000248 0.000000122 -0.000000862 0.000000262 -0.000000104 -0.000000630 -0.000000206 -0.000000461 -0.000001283 0.000000412 -0.000001606 -0.000000788 0.000000418 -0.000000563 -0.000001203 -0.000000104 -0.000000861 -0.000001129 0.000000368 -0.000000965 0.000001573 -0.000000135 -0.000000267 0.000000275 0.000000636 0.000000154 -0.000000264 0.000000639 -0.000000128 0.000000057 0.000001011 0.000000438 0.000000269 0.000000344 0.000000191 0.000000459 0.000000768 0.000000677 -0.000000028 0.000000362 0.000000095 0.000000498 0.000001234 -0.000000184 0.000000620 0.000001176 0.000000451 0.000000049 0.000001017 -0.000000053 0.000000434 0.000001373 0.000000276 -0.000001967 -0.000000289 0.000000402 0.000000192 -0.000001876 0.000000068 0.000000784 -0.000001636 -0.000000477 0.000000034 -0.000000371 -0.000000132 0.000001103 -0.000001392 -0.000001431 -0.000000387 -0.000000086 -0.000000413 515.6553609999997 AuxInfo=1/1/N:9,20,31,5,7,16,18,27,29,3,4,14,15,25,26,2,13,24,1;36;37;38;39;40;35/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;;;;;;/rA:40PC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHZrClClClClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;;s35;s35;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2042 LMORAN Bitartekari zentralaren dobletea base handiagoa erabiliz: EM64L-G09RevD.01 114 C1[X(C18H15Cl5PZr)] RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 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 0 515.6553609999997 AuxInfo=1/1/N:9,20,31,5,7,16,18,27,29,3,4,14,15,25,26,2,13,24,1;36;37;38;39;40;35/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;;;;;;/rA:40PC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHZrClClClClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;;s35;s35;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Bitartekari zentralaren dobletea base handiagoa erabiliz: Redundant internal coordinates found in file. 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 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 90 35 35 35 35 35 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 89.9043000 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 3 3 3 3 3 -12.9400000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -192.0000000 -14.2400000 -14.2400000 -14.2400000 -14.2400000 -14.2400000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-11404.chk" 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 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 35 35 35 2 13 24 35 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 1.8401 1.8521 1.851 3.0002 1.4021 1.4059 1.3987 1.0855 1.3943 1.0863 1.3969 1.0877 1.3993 1.0873 1.0877 1.4066 1.4011 1.3948 1.0866 1.4001 1.0825 1.4007 1.0879 1.3961 1.0873 1.088 1.4033 1.4044 1.3982 1.0861 1.3963 1.0852 1.398 1.0881 1.3983 1.0873 1.0879 2.4121 2.4853 2.4781 2.4674 2.505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 13 13 24 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 1 36 36 36 36 37 37 38 38 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 35 35 35 35 35 35 35 35 35 13 24 35 24 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 37 38 39 40 37 38 39 40 39 40 39 40 103.7412 103.8355 111.0568 99.9475 120.2463 116.0289 122.4922 118.2491 118.963 120.407 120.1201 119.471 120.5117 119.8026 119.6753 120.2671 119.5058 120.226 120.217 119.5078 120.2594 119.6058 120.2176 120.1696 120.4368 120.4622 119.0726 120.7033 119.831 119.4656 120.1484 120.0696 119.7818 119.9185 119.7967 120.2843 120.4652 119.2435 120.2912 119.6891 120.0712 120.2391 123.6647 117.2087 119.0647 120.4951 120.1768 119.3264 120.3164 119.8165 119.862 120.1369 119.6122 120.2508 120.3712 119.3638 120.2569 119.6134 120.1557 120.2295 80.9363 81.1973 85.0042 80.6904 98.8767 99.0704 97.8795 96.427 88.2196 89.8077 88.2057 89.319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 1 37 39 1 37 39 35 35 35 35 35 35 36 38 40 36 38 40 37 1 1 37 1 1 -1 -1 -1 -2 -2 -2 179.8129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.1336 165.6946 177.0777 177.9427 179.7094 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 13 13 24 24 35 35 2 2 24 24 35 35 2 2 13 13 35 35 2 2 2 2 13 13 13 13 24 24 24 24 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 35 35 35 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 3 4 3 4 3 4 14 15 14 15 14 15 25 26 25 26 25 26 37 38 39 40 37 38 39 40 37 38 39 40 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 24.8409 -161.4734 128.9267 -57.3876 -105.6866 67.9992 54.2008 -127.7527 -52.8264 125.2201 179.0037 -2.9498 -17.6928 165.1995 89.2587 -87.849 -139.8382 43.0542 78.8764 -99.0663 -10.113 170.1775 -42.398 139.6593 -131.3875 48.9031 -162.8822 19.1751 108.1284 -71.581 175.078 -4.421 1.4355 -178.0635 -175.9202 2.9065 -2.0065 176.8203 -0.0437 -179.6589 179.4585 -0.1567 1.1845 179.7401 -177.6437 0.9119 -0.8009 -179.8412 178.8115 -0.2288 0.2324 179.273 -178.3123 0.7284 178.7042 -1.1627 0.6309 -179.2361 -178.497 1.3196 -0.4242 179.3925 -0.3722 179.8886 179.4953 -0.244 -0.0376 179.9061 -179.8548 0.089 -0.0972 -179.8244 179.6408 -0.0865 0.3016 -179.9716 -179.6415 0.0853 -176.9355 3.5364 0.1216 -179.4066 176.7538 -4.071 -0.4922 178.683 0.215 -179.6809 179.7472 -0.1487 0.5295 179.4949 -178.6453 0.3201 -0.1825 -179.7536 179.7127 0.1416 -0.1886 179.3822 -179.1447 0.426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00039 0.00344 0.00910 0.01156 0.01349 0.01442 0.01582 0.01664 0.01708 0.01718 0.01724 0.01733 0.01758 0.02069 0.02102 0.02161 0.02236 0.02313 0.02351 0.02406 0.02441 0.02473 0.02488 0.02588 0.02619 0.02647 0.02783 0.02801 0.02825 0.02829 0.02862 0.02884 0.02954 0.03869 0.04025 0.04745 0.05532 0.05909 0.06224 0.07351 0.08352 0.08824 0.09112 0.10571 0.10711 0.11105 0.11123 0.11135 0.11780 0.11844 0.11901 0.12090 0.12319 0.12362 0.12448 0.12469 0.12564 0.12626 0.13102 0.13282 0.13350 0.13457 0.13569 0.15658 0.16065 0.16357 0.17077 0.17622 0.18065 0.19100 0.19210 0.19235 0.19387 0.19432 0.19456 0.20623 0.22969 0.23032 0.26205 0.26683 0.28254 0.28842 0.30619 0.32493 0.35581 0.35613 0.35624 0.35676 0.35708 0.35737 0.35944 0.35951 0.35967 0.36146 0.36284 0.36443 0.36593 0.37063 0.39186 0.41059 0.41194 0.41409 0.41579 0.41648 0.41907 0.46248 0.46460 0.46496 0.46603 0.46645 0.46690 0.50470 0.50530 0.50631 Angle between quadratic step and forces= 73.44 degrees. 1 2 0.00007992 0.00000000 0.00000000 0.00000000 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 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 3.47726 3.50003 3.49785 5.66964 2.64963 2.65685 2.64318 2.05133 2.63487 2.05279 2.63979 2.05550 2.64428 2.05464 2.05551 2.65803 2.64774 2.63584 2.05332 2.64582 2.04570 2.64695 2.05588 2.63819 2.05464 2.05605 2.65177 2.65396 2.64220 2.05249 2.63856 2.05074 2.64189 2.05614 2.64248 2.05474 2.05590 4.55819 4.69658 4.68290 4.66278 4.73383 1.81063 1.81227 1.93831 1.74441 2.09869 2.02509 2.13789 2.06384 2.07630 2.10150 2.09649 2.08516 2.10333 2.09095 2.08873 2.09906 2.08577 2.09834 2.09818 2.08580 2.09892 2.08752 2.09819 2.09736 2.10202 2.10246 2.07821 2.10667 2.09145 2.08507 2.09698 2.09561 2.09059 2.09297 2.09085 2.09936 2.10252 2.08119 2.09948 2.08897 2.09564 2.09857 2.15836 2.04568 2.07807 2.10304 2.09748 2.08264 2.09992 2.09119 2.09199 2.09678 2.08763 2.09877 2.10087 2.08329 2.09888 2.08765 2.09711 2.09840 1.41260 1.41716 1.48360 1.40831 1.72572 1.72911 1.70832 1.68297 1.53972 1.56744 1.53948 1.55891 3.13833 2.82976 2.89192 3.09059 3.10569 3.13652 0.43356 -2.81824 2.25019 -1.00160 -1.84458 1.18681 0.94598 -2.22971 -0.92199 2.18550 3.12420 -0.05148 -0.30880 2.88328 1.55786 -1.53325 -2.44064 0.75144 1.37665 -1.72903 -0.17651 2.97016 -0.73998 2.43751 -2.29314 0.85352 -2.84283 0.33467 1.88720 -1.24932 3.05569 -0.07716 0.02505 -3.10779 -3.07039 0.05073 -0.03502 3.08610 -0.00076 -3.13564 3.13214 -0.00273 0.02067 3.13706 -3.10047 0.01591 -0.01398 -3.13882 3.12085 -0.00399 0.00406 3.12890 -3.11214 0.01271 3.11898 -0.02029 0.01101 -3.12826 -3.11536 0.02303 -0.00740 3.13099 -0.00650 3.13965 3.13278 -0.00426 -0.00066 3.13995 -3.13906 0.00155 -0.00170 -3.13853 3.13532 -0.00151 0.00526 -3.14110 -3.13534 0.00149 -3.08811 0.06172 0.00212 -3.13124 3.08494 -0.07105 -0.00859 3.11861 0.00375 -3.13602 3.13718 -0.00260 0.00924 3.13278 -3.11795 0.00559 -0.00318 -3.13729 3.13658 0.00247 -0.00329 3.13081 -3.12667 0.00744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00012 0.00009 0.00012 0.00009 0.00011 0.00008 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00012 0.00009 0.00012 0.00009 0.00011 0.00008 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.47726 3.50002 3.49785 5.66966 2.64964 2.65685 2.64318 2.05133 2.63487 2.05279 2.63979 2.05549 2.64428 2.05464 2.05551 2.65803 2.64774 2.63584 2.05332 2.64582 2.04570 2.64695 2.05588 2.63819 2.05464 2.05605 2.65177 2.65396 2.64220 2.05249 2.63856 2.05074 2.64189 2.05614 2.64248 2.05474 2.05590 4.55819 4.69656 4.68290 4.66277 4.73384 1.81062 1.81228 1.93829 1.74442 2.09871 2.02508 2.13787 2.06386 2.07629 2.10150 2.09649 2.08516 2.10333 2.09095 2.08873 2.09906 2.08577 2.09834 2.09818 2.08580 2.09892 2.08751 2.09819 2.09736 2.10202 2.10246 2.07821 2.10667 2.09145 2.08507 2.09698 2.09561 2.09059 2.09297 2.09085 2.09936 2.10251 2.08119 2.09948 2.08897 2.09564 2.09857 2.15835 2.04568 2.07807 2.10304 2.09748 2.08264 2.09992 2.09119 2.09199 2.09678 2.08763 2.09877 2.10087 2.08329 2.09888 2.08765 2.09711 2.09840 1.41259 1.41716 1.48362 1.40832 1.72574 1.72910 1.70830 1.68297 1.53974 1.56743 1.53948 1.55891 3.13833 2.82976 2.89194 3.09059 3.10570 3.13651 0.43367 -2.81815 2.25032 -1.00151 -1.84447 1.18689 0.94594 -2.22975 -0.92205 2.18544 3.12414 -0.05155 -0.30883 2.88324 1.55782 -1.53328 -2.44065 0.75142 1.37666 -1.72903 -0.17651 2.97016 -0.73996 2.43753 -2.29314 0.85354 -2.84282 0.33467 1.88719 -1.24932 3.05566 -0.07719 0.02505 -3.10779 -3.07035 0.05076 -0.03502 3.08610 -0.00076 -3.13564 3.13214 -0.00274 0.02067 3.13705 -3.10047 0.01591 -0.01398 -3.13882 3.12085 -0.00400 0.00405 3.12891 -3.11214 0.01271 3.11897 -0.02030 0.01101 -3.12826 -3.11536 0.02304 -0.00740 3.13099 -0.00649 3.13965 3.13278 -0.00426 -0.00066 3.13996 -3.13906 0.00155 -0.00170 -3.13853 3.13532 -0.00151 0.00527 -3.14110 -3.13534 0.00149 -3.08811 0.06172 0.00212 -3.13124 3.08494 -0.07105 -0.00859 3.11861 0.00375 -3.13602 3.13718 -0.00260 0.00924 3.13277 -3.11795 0.00558 -0.00318 -3.13729 3.13658 0.00247 -0.00329 3.13081 -3.12667 0.00744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000430 0.000080 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.359022e-10 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 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 35 35 35 2 13 24 35 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 1.8401 1.8521 1.851 3.0002 1.4021 1.4059 1.3987 1.0855 1.3943 1.0863 1.3969 1.0877 1.3993 1.0873 1.0877 1.4066 1.4011 1.3948 1.0866 1.4001 1.0825 1.4007 1.0879 1.3961 1.0873 1.088 1.4033 1.4044 1.3982 1.0861 1.3963 1.0852 1.398 1.0881 1.3983 1.0873 1.0879 2.4121 2.4853 2.4781 2.4674 2.505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 13 13 24 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 1 36 36 36 36 37 37 38 38 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 35 35 35 35 35 35 35 35 35 13 24 35 24 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 37 38 39 40 37 38 39 40 39 40 39 40 103.7412 103.8355 111.0568 99.9475 120.2463 116.0289 122.4922 118.2491 118.963 120.407 120.1201 119.471 120.5117 119.8026 119.6753 120.2671 119.5058 120.226 120.217 119.5078 120.2594 119.6058 120.2176 120.1696 120.4368 120.4622 119.0726 120.7033 119.831 119.4656 120.1484 120.0696 119.7818 119.9185 119.7967 120.2843 120.4652 119.2435 120.2912 119.6891 120.0712 120.2391 123.6647 117.2087 119.0647 120.4951 120.1768 119.3264 120.3164 119.8165 119.862 120.1369 119.6122 120.2508 120.3712 119.3638 120.2569 119.6134 120.1557 120.2295 80.9363 81.1973 85.0042 80.6904 98.8767 99.0704 97.8795 96.427 88.2196 89.8077 88.2057 89.319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 1 37 39 1 37 35 35 35 35 35 36 38 40 36 38 37 1 1 37 1 -1 -1 -1 -2 -2 179.8129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.1336 165.6946 177.0777 177.9427 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 13 13 24 24 35 35 2 2 24 24 35 35 2 2 13 13 35 35 2 2 2 2 13 13 13 13 24 24 24 24 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 35 35 35 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 3 4 3 4 3 4 14 15 14 15 14 15 25 26 25 26 25 26 37 38 39 40 37 38 39 40 37 38 39 40 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 24.8409 -161.4734 128.9267 -57.3876 -105.6866 67.9992 54.2008 -127.7527 -52.8264 125.2201 179.0037 -2.9498 -17.6928 165.1995 89.2587 -87.849 -139.8382 43.0542 78.8764 -99.0663 -10.113 170.1775 -42.398 139.6593 -131.3875 48.9031 -162.8822 19.1751 108.1284 -71.581 175.078 -4.421 1.4355 -178.0635 -175.9202 2.9065 -2.0065 176.8203 -0.0437 -179.6589 179.4585 -0.1567 1.1845 179.7401 -177.6437 0.9119 -0.8009 -179.8412 178.8115 -0.2288 0.2324 179.273 -178.3123 0.7284 178.7042 -1.1627 0.6309 -179.2361 -178.497 1.3196 -0.4242 179.3925 -0.3722 179.8886 179.4953 -0.244 -0.0376 179.9061 -179.8548 0.089 -0.0972 -179.8244 179.6408 -0.0865 0.3016 -179.9716 -179.6415 0.0853 -176.9355 3.5364 0.1216 -179.4066 176.7538 -4.071 -0.4922 178.683 0.215 -179.6809 179.7472 -0.1487 0.5295 179.4949 -178.6453 0.3201 -0.1825 -179.7536 179.7127 0.1416 -0.1886 179.3822 -179.1447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0652626434 0.000000 1.840089 0.000000 2.850229 1.402126 0.000000 2.794916 1.405945 2.419057 0.000000 4.146776 2.430557 1.398713 2.791160 0.000000 3.000116 2.161449 1.085518 3.407074 2.151448 0.000000 4.106542 2.431330 2.793272 1.394313 2.416768 3.878663 0.000000 2.897971 2.162140 3.404754 1.086290 3.876888 4.307957 2.150319 0.000000 4.648858 2.812476 2.424339 2.421978 1.396918 3.403250 1.399295 3.403491 0.000000 5.002301 3.411627 2.153639 3.878757 1.087721 2.468486 3.405458 4.964292 2.159709 0.000000 4.942369 3.412287 3.880367 2.149337 3.404809 4.965688 1.087271 2.467691 2.161831 4.308359 0.000000 5.736073 3.900205 3.410698 3.407649 2.159627 4.300878 2.161258 4.300837 1.087730 2.491931 2.493868 0.000000 1.852134 2.904381 3.158216 4.203812 4.537369 2.676216 5.313958 4.565310 5.454626 5.088832 6.288159 6.499430 0.000000 2.836955 3.337712 3.320568 4.575186 4.526099 2.800211 5.505981 5.050861 5.489748 4.952848 6.487063 6.460290 1.406569 0.000000 2.832805 4.036596 4.137187 5.354510 5.491107 3.441824 6.454941 5.687829 6.517434 5.903972 7.441568 7.539568 1.401121 2.420092 0.000000 4.142841 4.641010 4.367268 5.911849 5.453850 3.621471 6.747170 6.436768 6.554941 5.651290 7.752597 7.450379 2.434639 1.394829 2.799732 0.000000 2.958706 3.057246 3.129341 4.090115 4.171539 2.914726 4.925071 4.572804 4.962611 4.681705 5.845914 5.898373 2.163237 1.086571 3.406225 2.148770 0.000000 4.140117 5.167876 5.017696 6.535642 6.279861 4.138269 7.544015 6.949760 7.439352 6.502968 8.569970 8.406180 2.427748 2.787867 1.400109 2.418276 3.874394 0.000000 2.957150 4.307005 4.543481 5.527433 5.883681 3.952165 6.671454 5.757682 6.827907 6.347659 7.609401 7.855816 2.157541 3.404911 1.082537 3.882234 4.306305 2.153566 0.000000 4.663503 5.419736 5.117707 6.775743 6.266719 4.217239 7.674730 7.273401 7.459269 6.392232 8.710747 8.369577 2.811651 2.420009 2.427219 1.400703 3.401743 1.396071 3.404602 0.000000 4.990128 5.268794 4.902400 6.446135 5.812287 4.221885 7.154208 7.007867 6.879967 5.917138 8.129112 7.691691 3.417493 2.153429 3.887633 1.087923 2.469933 3.406757 4.970140 2.163904 0.000000 4.984286 6.078775 5.907405 7.440866 7.144214 4.996028 8.452965 7.830790 8.328879 7.310801 9.477882 9.281712 3.407324 3.875092 2.151697 3.406921 4.961616 1.087266 2.468973 2.159260 4.310382 0.000000 5.751485 6.459159 6.058971 7.815633 7.123768 5.112710 8.661091 8.339933 8.360969 7.134255 9.704957 9.222728 3.899667 3.406267 3.413465 2.161716 4.299600 2.159330 4.302746 1.088016 2.494512 2.492419 0.000000 1.850983 2.905347 4.064082 3.325121 5.196410 4.350264 4.635612 3.034120 5.433117 6.118722 5.256294 6.474442 2.835663 3.231512 3.953394 4.511748 2.963237 5.052718 4.249095 5.287250 5.134006 5.963311 6.317185 0.000000 2.876613 3.162013 4.194230 3.286405 5.075339 4.630876 4.347059 3.067954 5.139833 5.988543 4.864832 6.084474 3.651352 3.538460 4.946295 4.770083 2.845036 5.889229 5.421797 5.822808 5.122747 6.890989 6.790790 1.403254 0.000000 2.788498 4.203675 5.369248 4.575867 6.555907 5.549111 5.918368 4.090023 6.791255 7.468378 6.451240 7.834023 3.553931 4.074034 4.328997 5.160526 4.007574 5.362171 4.463735 5.723716 5.818784 6.133578 6.692944 1.404415 2.419973 0.000000 4.169414 4.545840 5.550208 4.509020 6.347694 5.969756 5.451820 4.133389 6.304483 7.237667 5.796012 7.168240 4.806508 4.545891 6.022126 5.596711 3.824633 6.848148 6.514827 6.672388 5.791468 7.828146 7.553788 2.432156 1.398195 2.795143 0.000000 3.036405 2.672953 3.519539 2.718914 4.207456 4.077219 3.555816 2.793725 4.222271 5.099684 4.126212 5.119773 3.759932 3.476860 5.145293 4.718279 2.597206 6.052938 5.690718 5.883019 4.978231 7.098370 6.839723 2.163577 1.086133 3.408559 2.149937 0.000000 4.106080 5.320470 6.480144 5.518834 7.580374 6.702383 6.770403 4.940137 7.708146 8.498840 7.179529 8.700506 4.727189 4.967046 5.520882 5.925194 4.746376 6.394114 5.737962 6.578610 6.407164 7.164376 7.458202 2.429320 2.791011 1.396265 2.416995 3.877078 0.000000 2.879284 4.554995 5.687313 5.035966 6.949757 5.765065 6.423842 4.554222 7.267736 7.836126 6.990852 8.334728 3.589926 4.401662 4.035502 5.405910 4.577429 5.110433 3.937874 5.712792 6.198463 5.732645 6.672359 2.160014 3.405042 1.085204 3.880195 4.309001 2.153167 0.000000 4.660257 5.465247 6.562022 5.496508 7.497110 6.886955 6.576604 4.962802 7.503936 8.404381 6.898804 8.413788 5.257922 5.173972 6.269916 6.125810 4.676764 7.073360 6.652140 7.016769 6.400447 7.952205 7.863790 2.812206 2.423270 2.424711 1.398030 3.402364 1.398339 3.405879 0.000000 5.030550 5.097594 5.976693 4.923027 6.585773 6.456096 5.637118 4.622856 6.432462 7.428436 5.880391 7.182622 5.601907 5.144058 6.877232 6.113776 4.275385 7.627843 7.443712 7.302916 6.136300 8.643943 8.128969 3.414082 2.154593 3.883169 1.088060 2.467806 3.406044 4.968189 2.161255 0.000000 4.936294 6.292670 7.461011 6.500270 8.600805 7.632209 7.775931 5.862900 8.741462 9.516712 8.156130 9.741844 5.482895 5.800793 6.084419 6.648048 5.692214 6.894176 6.202050 7.155266 7.150338 7.553018 7.976377 3.409743 3.878249 2.149585 3.405310 4.964314 1.087321 2.469786 2.160985 4.309314 0.000000 5.747894 6.511401 7.588022 6.468985 8.470519 7.919458 7.476134 5.900351 8.420484 9.366326 7.715432 9.283853 6.284521 6.112433 7.262570 6.961272 5.586372 7.987415 7.658245 7.859068 7.135557 8.845133 8.639095 3.900131 3.409727 3.410663 2.160142 4.299793 2.161204 4.303905 1.087936 2.492708 2.493964 0.000000 3.000243 4.044069 4.950434 4.429069 5.996061 5.114631 5.577139 4.157176 6.273280 6.810909 6.139803 7.244195 4.246179 5.575576 4.303414 6.667371 5.920499 5.649159 3.570181 6.700425 7.662811 6.028329 7.715507 4.159511 5.386196 4.291972 6.457695 5.701815 5.578654 3.682022 6.543189 7.411034 6.001741 7.543528 0.000000 5.410628 6.341753 7.154045 6.542313 8.052929 7.298154 7.520696 6.170460 8.227264 8.799394 7.910083 9.084670 6.520649 7.896500 6.283959 8.883754 8.313099 7.490047 5.337999 8.707114 9.921287 7.597799 9.640045 6.433738 7.666285 6.297702 8.616428 8.032704 7.427567 5.509630 8.515213 9.583690 7.601037 9.420807 2.412089 0.000000 3.581756 4.247132 4.438932 5.122189 5.446104 4.175987 6.020116 5.374761 6.166644 5.918898 6.834413 7.070070 3.914998 5.214966 3.483006 5.978564 5.833255 4.550149 2.690947 5.700879 7.010230 4.724376 6.586417 5.319354 6.452878 5.761097 7.722312 6.504604 7.152634 5.213724 8.028741 8.606795 7.678373 9.093505 2.485323 3.720900 0.000000 3.587035 4.587345 5.892811 4.416673 6.842215 6.341678 5.622977 3.604769 6.734525 7.847576 5.870498 7.680486 5.211604 6.263848 5.703576 7.514219 6.276240 7.055588 5.248615 7.860946 8.361362 7.613857 8.912741 3.585607 4.589730 3.351721 5.256489 5.155574 4.223063 2.995856 5.104716 6.179552 4.545613 5.947613 2.478086 3.720717 4.902413 0.000000 3.714885 3.543783 4.313139 3.331718 4.834316 4.878674 3.992629 3.207902 4.704403 5.678688 4.353032 5.482827 5.256279 6.326044 5.710533 7.555441 6.368922 7.051830 5.239216 7.873283 8.412459 7.591203 8.917614 4.929052 5.697768 5.579019 6.876555 5.613304 6.779701 5.383929 7.355736 7.595709 7.434534 8.357480 2.467436 3.679434 3.447321 3.441838 0.000000 3.583994 5.294130 6.133775 6.021050 7.436353 5.963998 7.343475 5.741652 7.971983 8.172306 8.019107 9.029129 3.989687 5.281839 3.572274 6.056909 5.883134 4.641700 2.777881 5.789704 7.083982 4.814370 6.676008 4.229486 5.632472 3.730620 6.442100 6.260023 4.867156 2.727048 6.125556 7.512963 4.968159 7.025577 2.505033 3.666892 3.522816 3.502646 4.933758 0.000000 C18H15Cl5PZr(1-) 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 0 515.6553609999997 AuxInfo=1/1/N:9,20,31,5,7,16,18,27,29,3,4,14,15,25,26,2,13,24,1;36;37;38;39;40;35/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;;;;;;/rA:40PC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHZrClClClClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;;s35;s35;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1560006 0.1122207 0.1092831 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= 14535 NPrTT= 82793 LenC2= 13105 LenP2D= 44172. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 522 RedAO= T EigKep= 1.07D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 8.54D-07 NBFU= 520 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3384.88437343038 -3384.88437343035 0.000000000027 -3384.88437343008 0.000000000269 -3384.88437343 3 3.342814525912e+03 -1.473676643608e+04 4.648243100450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 930113 IEndB= 930113 NGot= 419430400 MDV= 418818878 LenX= 418818878 LenY= 418516928 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. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 419429476 using IRadAn= 2. Defaulting to unpruned grid for atomic number 40. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 122 vectors produced by pass 0 Test12= 4.74D-14 1.00D-09 XBig12= 4.58D+02 4.65D+00. AX will form 122 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.74D-14 1.00D-09 XBig12= 1.05D+02 1.40D+00. 120 vectors produced by pass 2 Test12= 4.74D-14 1.00D-09 XBig12= 1.45D+00 9.96D-02. 120 vectors produced by pass 3 Test12= 4.74D-14 1.00D-09 XBig12= 1.11D-02 1.24D-02. 120 vectors produced by pass 4 Test12= 4.74D-14 1.00D-09 XBig12= 3.45D-05 6.28D-04. 120 vectors produced by pass 5 Test12= 4.74D-14 1.00D-09 XBig12= 6.83D-08 2.97D-05. 71 vectors produced by pass 6 Test12= 4.74D-14 1.00D-09 XBig12= 3.44D-10 2.41D-06. 62 vectors produced by pass 7 Test12= 4.74D-14 1.00D-09 XBig12= 2.57D-11 3.87D-07. 62 vectors produced by pass 8 Test12= 4.74D-14 1.00D-09 XBig12= 4.18D-12 1.67D-07. 62 vectors produced by pass 9 Test12= 4.74D-14 1.00D-09 XBig12= 3.63D-13 4.76D-08. 39 vectors produced by pass 10 Test12= 4.74D-14 1.00D-09 XBig12= 1.05D-14 9.46D-09. 23 vectors produced by pass 11 Test12= 4.74D-14 1.00D-09 XBig12= 7.59D-16 1.89D-09. 23 vectors produced by pass 12 Test12= 4.74D-14 1.00D-09 XBig12= 4.70D-14 1.22D-08. 23 vectors produced by pass 13 Test12= 4.74D-14 1.00D-09 XBig12= 2.90D-13 3.55D-08. 23 vectors produced by pass 14 Test12= 4.74D-14 1.00D-09 XBig12= 6.93D-14 1.61D-08. 23 vectors produced by pass 15 Test12= 4.74D-14 1.00D-09 XBig12= 1.35D-13 2.44D-08. 23 vectors produced by pass 16 Test12= 4.74D-14 1.00D-09 XBig12= 7.51D-14 1.58D-08. 23 vectors produced by pass 17 Test12= 4.74D-14 1.00D-09 XBig12= 5.24D-14 1.18D-08. 23 vectors produced by pass 18 Test12= 4.74D-14 1.00D-09 XBig12= 4.64D-14 9.98D-09. 23 vectors produced by pass 19 Test12= 4.74D-14 1.00D-09 XBig12= 1.77D-14 5.96D-09. 23 vectors produced by pass 20 Test12= 4.74D-14 1.00D-09 XBig12= 6.36D-14 1.19D-08. 23 vectors produced by pass 21 Test12= 4.74D-14 1.00D-09 XBig12= 3.92D-14 1.06D-08. 23 vectors produced by pass 22 Test12= 4.74D-14 1.00D-09 XBig12= 5.34D-14 1.03D-08. 23 vectors produced by pass 23 Test12= 4.74D-14 1.00D-09 XBig12= 4.04D-14 8.43D-09. 23 vectors produced by pass 24 Test12= 4.74D-14 1.00D-09 XBig12= 3.95D-14 8.40D-09. 23 vectors produced by pass 25 Test12= 4.74D-14 1.00D-09 XBig12= 1.75D-14 5.94D-09. 23 vectors produced by pass 26 Test12= 4.74D-14 1.00D-09 XBig12= 8.52D-14 1.21D-08. 23 vectors produced by pass 27 Test12= 4.74D-14 1.00D-09 XBig12= 3.27D-14 7.39D-09. 23 vectors produced by pass 28 Test12= 4.74D-14 1.00D-09 XBig12= 1.80D-14 5.95D-09. 23 vectors produced by pass 29 Test12= 4.74D-14 1.00D-09 XBig12= 3.87D-14 8.84D-09. 23 vectors produced by pass 30 Test12= 4.74D-14 1.00D-09 XBig12= 2.68D-14 8.32D-09. 23 vectors produced by pass 31 Test12= 4.74D-14 1.00D-09 XBig12= 4.24D-14 8.86D-09. 23 vectors produced by pass 32 Test12= 4.74D-14 1.00D-09 XBig12= 1.69D-14 5.99D-09. 23 vectors produced by pass 33 Test12= 4.74D-14 1.00D-09 XBig12= 6.15D-14 1.34D-08. 23 vectors produced by pass 34 Test12= 4.74D-14 1.00D-09 XBig12= 2.25D-14 7.32D-09. 23 vectors produced by pass 35 Test12= 4.74D-14 1.00D-09 XBig12= 4.26D-14 9.62D-09. 23 vectors produced by pass 36 Test12= 4.74D-14 1.00D-09 XBig12= 2.18D-14 5.94D-09. 23 vectors produced by pass 37 Test12= 4.74D-14 1.00D-09 XBig12= 3.40D-14 7.48D-09. 16 vectors produced by pass 38 Test12= 4.74D-14 1.00D-09 XBig12= 6.40D-15 3.88D-09. 16 vectors produced by pass 39 Test12= 4.74D-14 1.00D-09 XBig12= 2.57D-14 7.25D-09. 13 vectors produced by pass 40 Test12= 4.74D-14 1.00D-09 XBig12= 5.75D-15 3.07D-09. 13 vectors produced by pass 41 Test12= 4.74D-14 1.00D-09 XBig12= 2.57D-14 7.06D-09. 13 vectors produced by pass 42 Test12= 4.74D-14 1.00D-09 XBig12= 3.52D-14 8.98D-09. 13 vectors produced by pass 43 Test12= 4.74D-14 1.00D-09 XBig12= 1.32D-14 5.32D-09. 13 vectors produced by pass 44 Test12= 4.74D-14 1.00D-09 XBig12= 1.16D-14 5.14D-09. 13 vectors produced by pass 45 Test12= 4.74D-14 1.00D-09 XBig12= 2.29D-14 7.36D-09. 12 vectors produced by pass 46 Test12= 4.74D-14 1.00D-09 XBig12= 8.07D-15 3.58D-09. 12 vectors produced by pass 47 Test12= 4.74D-14 1.00D-09 XBig12= 2.55D-14 6.70D-09. 12 vectors produced by pass 48 Test12= 4.74D-14 1.00D-09 XBig12= 1.18D-14 5.27D-09. 12 vectors produced by pass 49 Test12= 4.74D-14 1.00D-09 XBig12= 7.10D-15 3.57D-09. 12 vectors produced by pass 50 Test12= 4.74D-14 1.00D-09 XBig12= 1.53D-14 6.43D-09. 12 vectors produced by pass 51 Test12= 4.74D-14 1.00D-09 XBig12= 1.30D-14 5.28D-09. 12 vectors produced by pass 52 Test12= 4.74D-14 1.00D-09 XBig12= 2.85D-14 7.05D-09. 12 vectors produced by pass 53 Test12= 4.74D-14 1.00D-09 XBig12= 1.18D-14 4.25D-09. 10 vectors produced by pass 54 Test12= 4.74D-14 1.00D-09 XBig12= 6.22D-15 3.00D-09. 10 vectors produced by pass 55 Test12= 4.74D-14 1.00D-09 XBig12= 1.31D-14 4.94D-09. 10 vectors produced by pass 56 Test12= 4.74D-14 1.00D-09 XBig12= 9.42D-15 3.78D-09. 10 vectors produced by pass 57 Test12= 4.74D-14 1.00D-09 XBig12= 9.62D-15 4.82D-09. 10 vectors produced by pass 58 Test12= 4.74D-14 1.00D-09 XBig12= 8.25D-15 3.67D-09. 10 vectors produced by pass 59 Test12= 4.74D-14 1.00D-09 XBig12= 1.40D-14 4.92D-09. 10 vectors produced by pass 60 Test12= 4.74D-14 1.00D-09 XBig12= 2.08D-14 6.34D-09. 10 vectors produced by pass 61 Test12= 4.74D-14 1.00D-09 XBig12= 1.54D-14 5.34D-09. 10 vectors produced by pass 62 Test12= 4.74D-14 1.00D-09 XBig12= 1.24D-14 3.95D-09. 10 vectors produced by pass 63 Test12= 4.74D-14 1.00D-09 XBig12= 1.57D-14 4.98D-09. 5 vectors produced by pass 64 Test12= 4.74D-14 1.00D-09 XBig12= 2.89D-15 2.02D-09. 5 vectors produced by pass 65 Test12= 4.74D-14 1.00D-09 XBig12= 2.27D-14 6.10D-09. 5 vectors produced by pass 66 Test12= 4.74D-14 1.00D-09 XBig12= 9.01D-15 4.13D-09. 5 vectors produced by pass 67 Test12= 4.74D-14 1.00D-09 XBig12= 1.39D-14 4.70D-09. 5 vectors produced by pass 68 Test12= 4.74D-14 1.00D-09 XBig12= 1.25D-14 4.48D-09. 5 vectors produced by pass 69 Test12= 4.74D-14 1.00D-09 XBig12= 3.98D-15 2.51D-09. 5 vectors produced by pass 70 Test12= 4.74D-14 1.00D-09 XBig12= 9.71D-15 4.81D-09. 5 vectors produced by pass 71 Test12= 4.74D-14 1.00D-09 XBig12= 4.10D-15 2.99D-09. 5 vectors produced by pass 72 Test12= 4.74D-14 1.00D-09 XBig12= 1.22D-14 4.66D-09. 5 vectors produced by pass 73 Test12= 4.74D-14 1.00D-09 XBig12= 4.41D-15 2.58D-09. 5 vectors produced by pass 74 Test12= 4.74D-14 1.00D-09 XBig12= 1.12D-14 4.61D-09. 5 vectors produced by pass 75 Test12= 4.74D-14 1.00D-09 XBig12= 9.86D-15 3.99D-09. 5 vectors produced by pass 76 Test12= 4.74D-14 1.00D-09 XBig12= 2.04D-14 5.62D-09. 5 vectors produced by pass 77 Test12= 4.74D-14 1.00D-09 XBig12= 1.26D-14 4.76D-09. 5 vectors produced by pass 78 Test12= 4.74D-14 1.00D-09 XBig12= 1.50D-14 4.68D-09. 5 vectors produced by pass 79 Test12= 4.74D-14 1.00D-09 XBig12= 2.53D-14 6.70D-09. 5 vectors produced by pass 80 Test12= 4.74D-14 1.00D-09 XBig12= 6.42D-15 3.33D-09. 5 vectors produced by pass 81 Test12= 4.74D-14 1.00D-09 XBig12= 4.57D-15 2.88D-09. 5 vectors produced by pass 82 Test12= 4.74D-14 1.00D-09 XBig12= 5.80D-15 3.09D-09. 5 vectors produced by pass 83 Test12= 4.74D-14 1.00D-09 XBig12= 1.07D-14 4.41D-09. 5 vectors produced by pass 84 Test12= 4.74D-14 1.00D-09 XBig12= 1.09D-14 3.99D-09. 5 vectors produced by pass 85 Test12= 4.74D-14 1.00D-09 XBig12= 1.44D-14 4.66D-09. 5 vectors produced by pass 86 Test12= 4.74D-14 1.00D-09 XBig12= 1.13D-14 4.31D-09. 5 vectors produced by pass 87 Test12= 4.74D-14 1.00D-09 XBig12= 1.36D-14 5.11D-09. 5 vectors produced by pass 88 Test12= 4.74D-14 1.00D-09 XBig12= 9.33D-15 3.85D-09. 5 vectors produced by pass 89 Test12= 4.74D-14 1.00D-09 XBig12= 8.40D-15 4.65D-09. 5 vectors produced by pass 90 Test12= 4.74D-14 1.00D-09 XBig12= 2.94D-14 6.79D-09. 5 vectors produced by pass 91 Test12= 4.74D-14 1.00D-09 XBig12= 9.35D-15 3.70D-09. 5 vectors produced by pass 92 Test12= 4.74D-14 1.00D-09 XBig12= 8.17D-15 3.37D-09. 5 vectors produced by pass 93 Test12= 4.74D-14 1.00D-09 XBig12= 1.71D-14 5.71D-09. 5 vectors produced by pass 94 Test12= 4.74D-14 1.00D-09 XBig12= 9.42D-15 3.57D-09. 5 vectors produced by pass 95 Test12= 4.74D-14 1.00D-09 XBig12= 3.75D-15 2.65D-09. 5 vectors produced by pass 96 Test12= 4.74D-14 1.00D-09 XBig12= 4.05D-15 2.46D-09. 5 vectors produced by pass 97 Test12= 4.74D-14 1.00D-09 XBig12= 1.13D-14 4.69D-09. 5 vectors produced by pass 98 Test12= 4.74D-14 1.00D-09 XBig12= 1.39D-14 4.62D-09. 5 vectors produced by pass 99 Test12= 4.74D-14 1.00D-09 XBig12= 5.39D-15 2.95D-09. 5 vectors produced by pass100 Test12= 4.74D-14 1.00D-09 XBig12= 1.02D-14 4.05D-09. 5 vectors produced by pass101 Test12= 4.74D-14 1.00D-09 XBig12= 5.89D-15 2.88D-09. 5 vectors produced by pass102 Test12= 4.74D-14 1.00D-09 XBig12= 1.39D-14 5.46D-09. 5 vectors produced by pass103 Test12= 4.74D-14 1.00D-09 XBig12= 3.61D-15 2.90D-09. 5 vectors produced by pass104 Test12= 4.74D-14 1.00D-09 XBig12= 7.37D-15 3.47D-09. 5 vectors produced by pass105 Test12= 4.74D-14 1.00D-09 XBig12= 1.57D-14 4.92D-09. 5 vectors produced by pass106 Test12= 4.74D-14 1.00D-09 XBig12= 1.40D-14 4.36D-09. 5 vectors produced by pass107 Test12= 4.74D-14 1.00D-09 XBig12= 1.15D-14 4.64D-09. 5 vectors produced by pass108 Test12= 4.74D-14 1.00D-09 XBig12= 8.75D-15 3.52D-09. 5 vectors produced by pass109 Test12= 4.74D-14 1.00D-09 XBig12= 1.40D-14 4.00D-09. 5 vectors produced by pass110 Test12= 4.74D-14 1.00D-09 XBig12= 7.62D-15 3.49D-09. 5 vectors produced by pass111 Test12= 4.74D-14 1.00D-09 XBig12= 9.14D-15 4.66D-09. 5 vectors produced by pass112 Test12= 4.74D-14 1.00D-09 XBig12= 2.93D-15 2.08D-09. 5 vectors produced by pass113 Test12= 4.74D-14 1.00D-09 XBig12= 6.23D-15 3.07D-09. 5 vectors produced by pass114 Test12= 4.74D-14 1.00D-09 XBig12= 7.77D-15 4.49D-09. 5 vectors produced by pass115 Test12= 4.74D-14 1.00D-09 XBig12= 8.52D-15 5.06D-09. 5 vectors produced by pass116 Test12= 4.74D-14 1.00D-09 XBig12= 6.95D-15 2.92D-09. 5 vectors produced by pass117 Test12= 4.74D-14 1.00D-09 XBig12= 4.79D-15 2.67D-09. 5 vectors produced by pass118 Test12= 4.74D-14 1.00D-09 XBig12= 7.58D-15 3.37D-09. 5 vectors produced by pass119 Test12= 4.74D-14 1.00D-09 XBig12= 3.11D-15 2.18D-09. 5 vectors produced by pass120 Test12= 4.74D-14 1.00D-09 XBig12= 7.57D-15 3.42D-09. 5 vectors produced by pass121 Test12= 4.74D-14 1.00D-09 XBig12= 1.08D-14 3.96D-09. 4 vectors produced by pass122 Test12= 4.74D-14 1.00D-09 XBig12= 3.34D-15 2.06D-09. 4 vectors produced by pass123 Test12= 4.74D-14 1.00D-09 XBig12= 9.24D-15 3.60D-09. 4 vectors produced by pass124 Test12= 4.74D-14 1.00D-09 XBig12= 7.71D-15 3.27D-09. 4 vectors produced by pass125 Test12= 4.74D-14 1.00D-09 XBig12= 4.85D-15 2.71D-09. 4 vectors produced by pass126 Test12= 4.74D-14 1.00D-09 XBig12= 4.22D-15 2.60D-09. 4 vectors produced by pass127 Test12= 4.74D-14 1.00D-09 XBig12= 2.49D-15 1.96D-09. 4 vectors produced by pass128 Test12= 4.74D-14 1.00D-09 XBig12= 1.60D-14 4.96D-09. 4 vectors produced by pass129 Test12= 4.74D-14 1.00D-09 XBig12= 6.27D-15 2.95D-09. 4 vectors produced by pass130 Test12= 4.74D-14 1.00D-09 XBig12= 5.52D-15 3.58D-09. 4 vectors produced by pass131 Test12= 4.74D-14 1.00D-09 XBig12= 5.56D-15 2.82D-09. 4 vectors produced by pass132 Test12= 4.74D-14 1.00D-09 XBig12= 4.80D-15 2.59D-09. 4 vectors produced by pass133 Test12= 4.74D-14 1.00D-09 XBig12= 1.77D-14 5.43D-09. 4 vectors produced by pass134 Test12= 4.74D-14 1.00D-09 XBig12= 3.73D-15 2.40D-09. 4 vectors produced by pass135 Test12= 4.74D-14 1.00D-09 XBig12= 3.48D-15 2.49D-09. 3 vectors produced by pass136 Test12= 4.74D-14 1.00D-09 XBig12= 2.20D-15 1.84D-09. 3 vectors produced by pass137 Test12= 4.74D-14 1.00D-09 XBig12= 1.05D-14 3.96D-09. 3 vectors produced by pass138 Test12= 4.74D-14 1.00D-09 XBig12= 1.62D-14 4.55D-09. 3 vectors produced by pass139 Test12= 4.74D-14 1.00D-09 XBig12= 7.15D-15 3.49D-09. 3 vectors produced by pass140 Test12= 4.74D-14 1.00D-09 XBig12= 1.35D-14 4.16D-09. 3 vectors produced by pass141 Test12= 4.74D-14 1.00D-09 XBig12= 3.62D-15 2.16D-09. 3 vectors produced by pass142 Test12= 4.74D-14 1.00D-09 XBig12= 8.72D-15 4.07D-09. 3 vectors produced by pass143 Test12= 4.74D-14 1.00D-09 XBig12= 8.04D-15 3.77D-09. 3 vectors produced by pass144 Test12= 4.74D-14 1.00D-09 XBig12= 2.14D-15 1.71D-09. 3 vectors produced by pass145 Test12= 4.74D-14 1.00D-09 XBig12= 1.72D-14 4.70D-09. 3 vectors produced by pass146 Test12= 4.74D-14 1.00D-09 XBig12= 2.95D-15 2.12D-09. 3 vectors produced by pass147 Test12= 4.74D-14 1.00D-09 XBig12= 1.13D-14 4.03D-09. 3 vectors produced by pass148 Test12= 4.74D-14 1.00D-09 XBig12= 3.88D-15 2.32D-09. 3 vectors produced by pass149 Test12= 4.74D-14 1.00D-09 XBig12= 3.62D-15 2.58D-09. 3 vectors produced by pass150 Test12= 4.74D-14 1.00D-09 XBig12= 4.24D-15 2.46D-09. 3 vectors produced by pass151 Test12= 4.74D-14 1.00D-09 XBig12= 7.21D-15 3.49D-09. 3 vectors produced by pass152 Test12= 4.74D-14 1.00D-09 XBig12= 5.54D-15 2.93D-09. 3 vectors produced by pass153 Test12= 4.74D-14 1.00D-09 XBig12= 4.69D-15 2.49D-09. 3 vectors produced by pass154 Test12= 4.74D-14 1.00D-09 XBig12= 1.05D-14 4.68D-09. 3 vectors produced by pass155 Test12= 4.74D-14 1.00D-09 XBig12= 4.82D-15 2.76D-09. 3 vectors produced by pass156 Test12= 4.74D-14 1.00D-09 XBig12= 7.43D-15 3.33D-09. 3 vectors produced by pass157 Test12= 4.74D-14 1.00D-09 XBig12= 7.15D-15 3.40D-09. 3 vectors produced by pass158 Test12= 4.74D-14 1.00D-09 XBig12= 8.85D-15 3.77D-09. 3 vectors produced by pass159 Test12= 4.74D-14 1.00D-09 XBig12= 1.01D-14 3.68D-09. 2 vectors produced by pass160 Test12= 4.74D-14 1.00D-09 XBig12= 2.30D-15 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 2365 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.914 -11.139 362.518 -0.284 3.990 357.485 538.694 -40.498 587.359 -2.267 14.973 587.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT155780.600S Sat Dec 1 16:15:03 2018 -101.37785 -101.36915 -101.36818 -101.36698 -101.36417 -77.01305 -10.12163 -10.12146 -10.11969 -10.11964 -10.11944 -10.11912 -10.11784 -10.11684 -10.11683 -10.11568 -10.11521 -10.11440 -10.11417 -10.11318 -10.11186 -10.11183 -10.10897 -10.10722 -9.30868 -9.29877 -9.29810 -9.29695 -9.29461 -7.06705 -7.06461 -7.06454 -7.05720 -7.05658 -7.05545 -7.05500 -7.05462 -7.05435 -7.05380 -7.05317 -7.05306 -7.05264 -7.05087 -7.05021 -6.49074 -4.65280 -4.65269 -4.64856 -2.06433 -1.19451 -1.19350 -1.19344 -0.78692 -0.77928 -0.77754 -0.70056 -0.67441 -0.67423 -0.67153 -0.66889 -0.66771 -0.66298 -0.65660 -0.65012 -0.64546 -0.64421 -0.57913 -0.53528 -0.53418 -0.52861 -0.52336 -0.52092 -0.48595 -0.44440 -0.44284 -0.42559 -0.38471 -0.38158 -0.38035 -0.37521 -0.37223 -0.37086 -0.35010 -0.34800 -0.34617 -0.33911 -0.33192 -0.30282 -0.29644 -0.29038 -0.28956 -0.27463 -0.27201 -0.27116 -0.25494 -0.25145 -0.25000 -0.23907 -0.23853 -0.22129 -0.21838 -0.21400 -0.21354 -0.20770 -0.20742 -0.19331 -0.18543 -0.18299 -0.17986 -0.17830 -0.17320 -0.17018 -0.16900 -0.16845 -0.16523 -0.16261 -0.15206 -0.14686 0.03617 0.03989 0.04198 0.04364 0.05251 0.05707 0.06178 0.06387 0.06671 0.07440 0.07510 0.07714 0.08394 0.09510 0.09698 0.09919 0.10066 0.10700 0.11070 0.11518 0.11907 0.12180 0.12462 0.12615 0.13198 0.13331 0.14088 0.14149 0.14609 0.14798 0.15014 0.15491 0.15577 0.15752 0.16435 0.16672 0.17372 0.17598 0.17653 0.17888 0.18302 0.18481 0.18610 0.18955 0.19264 0.19362 0.19783 0.20146 0.20661 0.20765 0.21357 0.21655 0.21851 0.22168 0.22270 0.22531 0.22585 0.23008 0.23339 0.23516 0.23863 0.24042 0.24544 0.24604 0.25047 0.25149 0.25339 0.25787 0.25890 0.26054 0.26146 0.26523 0.26685 0.26781 0.27115 0.27500 0.27559 0.27794 0.28168 0.28358 0.28519 0.28591 0.28896 0.29014 0.29304 0.29321 0.29667 0.29970 0.30139 0.30423 0.30721 0.30826 0.31089 0.31256 0.31348 0.31666 0.31911 0.32425 0.32587 0.32884 0.33250 0.33428 0.33637 0.33865 0.33976 0.34349 0.34494 0.34826 0.35260 0.35422 0.35805 0.36223 0.36306 0.36375 0.36712 0.37062 0.37561 0.37586 0.37830 0.38088 0.38455 0.38555 0.39081 0.39266 0.39498 0.39791 0.39967 0.40434 0.41092 0.41261 0.41528 0.41747 0.42363 0.42395 0.42898 0.43570 0.44140 0.44310 0.44609 0.44984 0.45297 0.46124 0.46472 0.47270 0.47507 0.48070 0.48715 0.49233 0.49686 0.51103 0.51240 0.52720 0.52903 0.53375 0.54338 0.54805 0.59825 0.61602 0.64204 0.64705 0.65770 0.65878 0.68982 0.69207 0.70330 0.71350 0.72648 0.73973 0.75077 0.76181 0.76987 0.77239 0.77858 0.77983 0.78718 0.79547 0.79802 0.80461 0.81143 0.81339 0.81749 0.82195 0.82428 0.82886 0.83092 0.83643 0.83893 0.84378 0.84828 0.84990 0.85474 0.85586 0.86321 0.86454 0.87286 0.87313 0.87683 0.88017 0.88179 0.88867 0.89384 0.90185 0.90355 0.90751 0.91377 0.92175 0.92467 0.93151 0.93291 0.93706 0.94043 0.94474 0.95359 0.96214 0.96992 0.97073 0.97643 0.98034 0.98423 0.98720 0.99421 0.99468 0.99693 1.00314 1.00647 1.01155 1.01216 1.01515 1.01563 1.01874 1.02330 1.02512 1.02760 1.03053 1.03280 1.03443 1.03741 1.04153 1.04950 1.05291 1.05366 1.05720 1.06591 1.07190 1.07572 1.08455 1.08920 1.09917 1.10544 1.11173 1.11259 1.12692 1.13058 1.13579 1.15156 1.15802 1.16000 1.16808 1.17243 1.17542 1.17842 1.19008 1.19476 1.20441 1.21240 1.22310 1.22906 1.23329 1.24013 1.24726 1.25947 1.26555 1.27791 1.28210 1.28467 1.29637 1.30181 1.31010 1.31517 1.32089 1.32137 1.32750 1.33316 1.33735 1.34869 1.35355 1.35831 1.36712 1.36816 1.38348 1.39422 1.39738 1.41551 1.44344 1.44629 1.45517 1.48506 1.50888 1.51758 1.52862 1.53144 1.54439 1.54949 1.55250 1.55877 1.56345 1.56537 1.57067 1.57267 1.57834 1.58431 1.59229 1.59482 1.61393 1.61668 1.62606 1.64777 1.66516 1.69733 1.71821 1.73335 1.79132 1.86341 1.87011 1.89973 1.92721 1.95596 1.96179 1.96907 1.98064 1.99416 2.00202 2.04611 2.05359 2.06266 2.09099 2.10081 2.10397 2.11099 2.12815 2.15696 2.19944 2.20502 2.21148 2.21311 2.22759 2.23199 2.23375 2.23603 2.23895 2.24872 2.25006 2.26008 2.26262 2.26561 2.28137 2.29336 2.31036 2.32357 2.37329 2.37567 2.37847 2.38714 2.39044 2.39569 2.40715 2.41057 2.42956 2.66520 2.67591 2.67916 2.70823 2.71381 2.71695 2.72029 2.72304 2.72830 2.74670 2.75609 2.76361 2.78478 2.79817 2.80029 2.83678 2.84323 2.85346 2.86851 2.87105 2.89311 2.93551 2.95683 2.97030 3.12845 3.13831 3.14472 3.45422 3.45529 3.45975 25.09697 25.09994 25.10897 33.10957 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 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Zr Cl Cl Cl Cl Cl 1.211632 0.618440 -0.146399 -0.382815 -0.208568 0.199433 -0.379214 0.223427 -0.294981 0.165402 0.170015 0.162722 -0.751940 0.360837 0.648826 -0.560626 0.196063 -0.772034 0.261539 -0.048728 0.164666 0.176622 0.163421 -0.109314 0.246560 0.233824 -0.555300 0.198677 -0.589232 0.246343 -0.161125 0.163382 0.174120 0.162110 0.124413 -0.458207 -0.476835 -0.452115 -0.406036 -0.519006 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 18 20 24 25 26 27 29 31 35 36 37 38 39 40 P C C C C C C C C C C C C C C C C C C Zr Cl Cl Cl Cl Cl 1.211632 0.618440 0.053034 -0.159388 -0.043166 -0.209199 -0.132258 -0.751940 0.556900 0.910365 -0.395959 -0.595412 0.114694 -0.109314 0.445236 0.480167 -0.391918 -0.415111 0.000985 0.124413 -0.458207 -0.476835 -0.452115 -0.406036 -0.519006 -1.00000 4.77216164e+00 -2.34555874e-01 -5.38533071e-02 3.58913830e+02 -1.11388870e+01 3.62517891e+02 -2.83752135e-01 3.98967821e+00 3.57484994e+02 -0.0010 0.0023 0.0026 1.6144 4.7466 6.3638 10.6204 26.3059 45.2243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1881 26.2722 45.2199 45.9283 54.9897 61.9180 67.0319 69.1651 79.9852 87.4355 98.2864 108.3807 112.8462 120.5630 124.6463 143.8268 145.1966 153.1431 166.2975 192.3679 215.5608 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