22-Apr-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 126 126 C1[X(C21H15CrN3O4)] C1[X(C21H15CrN3O4)] 410.23849999999976 0 5 AuxInfo=1/0/N:22,23,21,24,19,18,26,20,25,17;7,6,8,5,9,3,10,13,2,4,11,12;37,36,38,35,39,34;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:44CrO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;s1;s34;s35;s36;s37;s34s38;s35;s36;s37;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/81940/Gau-26523.inp" -scrdir="/localscratch/81940/" chk=Cr_31a_29_VAC_HS.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop 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=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 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=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/19=2,28=1,40=-1/1,7 99/9=1/99 /home/michael/molsimp_comfiles/Cr_31a_29_VAC/Cr_31a_29_VAC.com auto ge 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 52 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 51.9405097 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 34 34 35 35 36 36 37 37 38 38 39 4 13 17 34 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 26 19 27 20 28 21 25 22 29 23 30 24 31 25 32 26 33 35 39 36 40 37 41 38 42 39 43 44 2.0755 2.1 2.1 2.1 1.2206 1.283 1.5393 1.4044 1.3518 1.3993 1.0825 1.3982 1.0822 1.4009 1.0826 1.443 1.3432 1.3531 1.2207 1.3756 1.3753 1.3944 1.0698 1.39 1.0845 1.4031 1.4076 1.3971 1.0839 1.3981 1.0824 1.399 1.082 1.404 1.0837 1.4038 1.0737 1.3788 1.3742 1.3942 1.0731 1.3865 1.0829 1.3906 1.0823 1.3992 1.0816 1.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 4 4 4 13 17 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 17 17 25 1 1 35 34 34 36 35 35 37 36 36 38 37 37 39 34 34 38 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 13 17 34 34 34 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 18 26 26 19 27 27 20 28 28 21 25 25 22 29 29 23 30 30 24 31 31 25 32 32 24 26 26 25 33 33 35 39 39 36 40 40 37 41 41 38 42 42 39 43 43 38 44 44 85.9075 94.0925 86.81 90.0 90.0 119.4114 120.5882 118.2372 107.463 121.2075 118.6018 119.8949 118.8552 121.2852 119.6991 119.1821 120.21 120.1955 118.312 120.1208 121.4473 124.3911 120.8768 114.5692 113.3967 123.1002 121.3032 101.1629 110.8341 119.5601 121.6062 120.0655 118.3281 121.9936 122.198 115.8083 119.7637 119.4273 120.809 120.9538 119.0293 120.0168 120.0131 120.7048 119.2821 120.1179 119.9079 119.9742 120.1739 119.8677 119.9584 120.1158 119.1676 120.7166 119.5625 119.2076 121.2299 121.6771 121.0428 117.2801 122.9431 118.8152 118.2394 121.7716 122.1429 116.0702 119.5268 120.1091 120.363 119.3829 120.0563 120.5567 119.6626 119.8973 120.4394 121.4055 121.1493 117.44 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 13 13 1 1 17 17 4 4 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 13 17 34 4 4 34 34 5 5 9 9 4 4 34 34 4 4 13 13 17 17 2 5 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 1 1 26 26 1 1 18 18 17 17 27 27 18 18 28 28 19 19 25 25 19 19 21 21 20 20 29 29 21 21 30 30 22 22 31 31 23 23 32 32 20 20 24 24 1 1 39 39 1 1 35 35 34 34 40 40 35 35 41 41 36 36 42 42 37 37 43 43 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 4 4 4 13 13 13 13 17 17 17 17 17 17 17 17 34 34 34 34 34 34 4 4 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 35 35 35 35 39 39 39 39 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 3 3 3 5 9 5 9 18 26 18 26 18 26 18 26 35 39 35 39 35 39 1 1 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 27 19 27 25 33 25 33 20 28 20 28 21 25 21 25 22 29 22 29 24 26 24 26 23 30 23 30 24 31 24 31 25 32 25 32 20 26 20 26 17 33 17 33 36 40 36 40 38 44 38 44 37 41 37 41 38 42 38 42 39 43 39 43 34 44 34 44 -10.8592 169.1408 79.3693 22.8484 150.6641 -63.9535 63.8622 -60.4474 119.7242 67.3683 -112.4602 -83.2958 96.8757 3.5061 -176.3224 7.8581 -172.6979 93.7592 -86.7968 -86.2408 93.2032 -168.285 -3.3128 17.8786 -168.3748 -146.91 26.8365 166.1055 -9.2764 -7.5612 177.057 -31.5514 -153.4683 142.2795 20.3626 -5.2084 -177.854 170.2483 -2.3973 5.4401 -170.6374 178.0868 2.0093 -167.9069 7.1984 8.116 -176.7787 151.5499 -11.7531 -23.8315 172.8655 -137.2866 -20.2879 38.2732 155.2718 179.9401 -0.1978 -0.2285 179.6336 -179.8736 0.2403 0.2924 -179.5937 0.0339 179.9518 -179.8365 0.0814 179.9818 0.1003 0.0651 -179.8164 -179.9656 0.0817 -0.0852 179.9621 179.9123 -0.038 0.0297 -179.9207 0.0635 -179.9285 -179.9832 0.0249 0.0141 -179.9711 -179.994 0.0208 -0.0698 179.9916 179.9153 -0.0233 0.0477 179.997 179.9853 -0.0654 -0.1625 179.7277 179.888 -0.2218 -179.4772 2.001 1.0758 -177.4459 179.439 -1.4077 -1.0907 178.0626 -0.2755 -179.8931 178.3311 -1.2865 -0.5269 -179.7906 179.0897 -0.174 0.5093 -179.1961 179.7691 0.0638 0.3135 -178.87 -179.9828 0.8337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 264 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= 15051 NPrTT= 84000 LenC2= 12161 LenP2D= 39311. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 524 RedAO= T EigKep= 1.90D-04 NBF= 524 NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524 Using GEDIIS/GDIIS optimizer. local minimum Step number 261 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 4 0.04162828 0.00162310 0.00000245 0.00000000 0.00096563 0.00000610 0.00000604 0.00000604 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.99528 3.82648 4.10059 4.75036 2.36457 2.45243 2.85621 2.63650 2.53175 2.64808 2.04790 2.64671 2.04982 2.63219 2.04792 2.84611 2.51660 2.44690 2.37440 2.59631 2.51380 2.59437 2.04825 2.68433 2.05057 2.68203 2.70666 2.60904 2.05184 2.68264 2.05167 2.60577 2.05097 2.68549 2.05225 2.67455 2.05274 2.54841 2.54717 2.63466 2.05283 2.63970 2.04985 2.63950 2.05120 2.63492 2.04977 2.05178 1.33835 1.81960 1.67706 1.65885 1.60435 2.18582 2.09667 2.00069 2.03701 2.21370 1.96588 2.10358 2.06347 2.09817 2.12154 2.09485 2.09480 2.09352 2.06119 2.12276 2.09922 2.22595 2.11153 1.94559 1.98343 2.10024 2.19949 2.08205 2.06932 2.13171 2.07352 2.13010 2.07509 2.14017 2.01712 2.12590 2.09034 2.09487 2.09796 2.15470 2.05151 2.07696 2.09347 2.07931 2.11040 2.11129 2.09078 2.08112 2.10200 2.08420 2.09698 2.09022 2.11345 2.07951 2.09243 2.06203 2.12868 2.14722 2.03957 2.09637 2.06533 2.14958 2.05574 2.14822 2.02502 2.10994 2.07092 2.09360 2.11867 2.07217 2.10538 2.10564 2.07198 2.11790 2.09330 2.14734 2.02618 2.10967 3.15795 3.01397 -0.03139 -3.04536 1.60508 0.03333 -3.12379 -1.62610 1.49996 0.21101 -2.89872 -2.87568 0.29777 0.15047 -2.88842 1.83956 -1.19933 0.52434 -2.44383 1.87009 -1.09808 -1.30054 2.01447 -3.11854 0.02511 -0.00327 -3.13752 3.13638 0.00213 -3.13407 0.00577 -0.00035 3.13949 -0.03027 3.12743 3.11815 -0.00734 0.00522 3.14131 -3.13459 0.00150 -0.00279 3.13478 -3.13888 -0.00132 3.11877 -0.00472 -0.01885 3.14084 -3.10208 0.03321 0.02284 -3.12506 -3.11563 0.00996 0.04139 -3.11620 -3.04211 0.09906 0.00006 3.14123 3.03539 -0.09783 -0.00341 -3.13663 0.00526 3.14101 -3.13589 -0.00013 3.12882 -0.00702 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0.003497 0.388071 0.042569 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.781704e-03 (5D, 7F) 14 15 16 27 28 29 30 31 32 33 40 41 42 43 44 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 26 35 36 37 38 39 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 34 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 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 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 7 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 409 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 44 44 44 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.23849999999976 AuxInfo=1/0/N:22,23,21,24,19,18,26,20,25,17;7,6,8,5,9,3,10,13,2,4,11,12;37,36,38,35,39,34;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:44CrO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;s1;s34;s35;s36;s37;s34s38;s35;s36;s37;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.930547 0.000000 2.748058 1.220636 0.000000 2.075470 2.161977 1.282993 0.000000 2.708590 2.402426 1.539305 2.425755 0.000000 3.967251 2.913056 2.565586 3.640823 1.404446 0.000000 4.533113 4.303179 3.827178 4.748052 2.414031 1.399346 0.000000 4.081259 5.048729 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3.274579 0.000000 5.495653 6.191083 5.767161 5.309533 6.260359 7.134577 7.833435 7.751028 6.933399 7.143209 6.615169 8.043426 6.173071 7.477173 8.644702 8.501633 5.808776 6.008966 6.618843 7.034920 7.959488 8.603751 8.453447 7.626753 6.847548 6.232113 5.978753 7.048228 8.341367 9.423495 9.181300 7.766186 6.385570 3.379836 2.151911 1.084735 2.169417 3.399966 3.821987 2.493554 0.000000 6.383817 7.688102 7.087916 6.794599 7.059817 7.698283 7.982331 7.675420 7.038830 7.049662 6.791124 7.612689 6.728592 8.192133 8.670262 8.153009 6.957996 7.571040 8.237011 8.344233 9.272865 9.618900 9.121717 8.206537 7.759560 7.053266 7.731430 8.882933 9.867871 10.450801 9.638552 8.020881 6.821473 3.887275 3.392774 2.162045 1.085450 2.162102 3.393463 4.307949 2.514907 0.000000 5.578232 7.775972 6.895475 6.639080 6.399701 6.961641 6.850738 6.182624 5.578760 5.281161 5.244774 5.542028 5.707598 7.707779 7.533957 6.412355 6.416805 7.416922 8.232342 8.170150 9.229071 9.422192 8.623412 7.508711 7.224237 6.307091 7.713724 9.096038 10.023246 10.347617 9.046626 7.033801 5.718407 3.378767 3.820651 3.399666 2.168829 1.084691 2.151815 4.905798 4.319269 2.514308 0.000000 3.402508 6.416689 5.309540 4.931817 4.689357 5.470840 5.354371 4.445847 3.494953 2.927047 2.752827 3.406725 3.668736 6.402039 6.231628 4.777967 4.456434 5.647587 6.632676 6.648235 7.882106 8.188603 7.381683 6.083985 5.612564 4.428746 5.959557 7.584744 8.718140 9.218457 7.936263 5.614410 3.737600 2.069544 3.274670 3.823244 3.395608 2.162599 1.085756 4.133771 4.906622 4.307679 2.492848 0.000000 C21H15CrN3O4(5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.23849999999976 AuxInfo=1/0/N:22,23,21,24,19,18,26,20,25,17;7,6,8,5,9,3,10,13,2,4,11,12;37,36,38,35,39,34;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6.2;/rA:44CrO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;;s34;s35;s36;s37;s34s38;s35;s36;s37;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2409690 0.0966557 0.0941561 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 541 545 545 546 546 MxSgAt= 44 MxSgA2= 44. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 15051 NPrTT= 84000 LenC2= 11773 LenP2D= 37442. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 524 RedAO= T EigKep= 2.13D-04 NBF= 524 NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 539 539 539 539 539 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1356.54073333879 -1358.57226706072 -2.031533721924 -1349.78203626035 8.790230800363 -1355.14832666255 -5.366290402199 -1360.76027944207 -5.611952779514 -1360.48284135729 0.277438084779 -1360.27565917988 0.207182177404 -1360.94578185904 -0.670122679158 -1360.95093175391 -0.005149894865 -1360.95691236719 -0.005980613279 -1360.95768935274 -0.000776985557 -1360.95830332287 -0.000613970124 -1360.95877140668 -0.000468083816 -1360.95885196163 -0.000080554951 -1360.95887192860 -0.000019966963 -1360.95887362085 -0.000001692250 -1360.95887461314 -0.000000992288 -1360.95887524461 -0.000000631469 -1360.95887549991 -0.000000255301 -1360.95887558586 -0.000000085958 -1360.95887560851 -0.000000022646 -1360.95887561432 -0.000000005812 -1360.95887561503 -0.000000000709 -1360.95887561530 -0.000000000272 -1360.95887561545 -0.000000000149 -1360.95887561550 -0.000000000051 -1360.95887561554 -0.000000000037 -1360.95887562 27 6.0288 1.310591261341e+03 -8.880722352237e+03 3.350691470028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 963096 IEndB= 963096 NGot= 13421772800 MDV= 13421124735 LenX= 13421124735 LenY= 13420813929 Requested convergence on RMS density matrix=1.00D-08 within 64 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. 6.0288 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 Cr O C O C C C C C C O O N H H H N C C C C C C C C C H H H H H H H N C C C C C H H H H H 53 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 -0.00001 0.00185 0.00704 -0.00963 0.01467 -0.00729 0.01306 -0.00907 0.01437 0.00210 -0.01196 0.00539 -0.01424 0.00038 -0.00161 0.00049 -0.03004 0.00418 -0.00289 0.00218 -0.00173 0.00209 -0.00151 0.00203 0.00008 0.01434 -0.00034 0.00020 0.00015 -0.00022 0.00012 -0.00021 -0.00012 0.04391 0.00636 -0.00054 0.00354 -0.00032 0.00698 -0.00036 0.00041 -0.00040 0.00040 -0.00026 0.00062 -0.28015 1.97948 1.45958 4.12303 -2.04928 3.66935 -2.54997 4.03904 0.58976 1.81320 -0.81648 -1.15023 0.42388 -1.80280 0.55177 -2.42671 1.17601 -0.81298 0.61306 -0.48683 0.58605 -0.42316 0.56953 0.02169 4.02989 -0.38367 0.22573 0.16533 -0.24643 0.13258 -0.23419 -0.13444 3.54728 1.78766 -0.15242 0.99506 -0.08973 1.96252 -0.40137 0.45679 -0.44562 0.44657 -0.29171 0.00022 -0.09997 0.70633 0.52081 1.47120 -0.73124 1.30932 -0.90989 1.44123 0.21044 0.64699 -0.29134 -0.41043 0.15125 -0.64328 0.19688 -0.86591 0.41963 -0.29009 0.21876 -0.17371 0.20912 -0.15099 0.20322 0.00774 1.43797 -0.13690 0.08055 0.05899 -0.08793 0.04731 -0.08356 -0.04797 1.26576 0.63788 -0.05439 0.35506 -0.03202 0.70028 -0.14322 0.16299 -0.15901 0.15935 -0.10409 0.00021 -0.09345 0.66028 0.48686 1.37529 -0.68357 1.22396 -0.85058 1.34728 0.19672 0.60482 -0.27235 -0.38368 0.14139 -0.60135 0.18405 -0.80946 0.39227 -0.27118 0.20450 -0.16239 0.19548 -0.14115 0.18997 0.00723 1.34423 -0.12798 0.07530 0.05515 -0.08220 0.04422 -0.07812 -0.04484 1.18324 0.59630 -0.05084 0.33192 -0.02993 0.65463 -0.13388 0.15237 -0.14864 0.14896 -0.09730 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 -0.108282 -0.061301 -0.014098 -0.000210 0.008962 0.022970 -0.014173 0.025032 0.002828 -0.010976 -0.007550 -0.080378 -0.028695 0.007861 0.011267 0.008046 0.077155 0.005101 0.012554 0.001895 0.008350 -0.003063 0.007328 0.000588 0.018998 0.022780 -0.004476 0.003173 0.002795 0.002656 0.002610 0.005169 0.026639 -0.089073 0.000619 -0.013325 0.013621 -0.013294 0.001735 -0.015020 -0.003399 -0.001744 -0.003257 -0.015124 0.820510 0.061759 -0.013457 0.026987 0.013735 -0.023182 0.054355 -0.032998 0.046821 0.008755 -0.022188 0.123551 0.052527 -0.005437 -0.002510 -0.005346 -0.005014 -0.001589 0.005516 -0.008539 0.002291 -0.007398 0.001334 -0.008914 -0.004403 -0.037431 0.020394 0.000734 -0.001018 -0.001628 -0.001156 -0.001655 -0.007351 0.128213 0.023063 0.015784 0.000512 0.011738 0.003054 0.018765 0.006873 0.005174 0.002883 -0.005372 -0.712228 -0.000457 0.027555 -0.026777 -0.022697 0.000211 -0.040182 0.007966 -0.049649 0.002221 0.029737 -0.043173 -0.023832 -0.002424 -0.008757 -0.002700 -0.072141 -0.003512 -0.018070 0.006643 -0.010641 0.010461 -0.008662 0.008326 -0.014594 0.014652 -0.015917 -0.003907 -0.001777 -0.001028 -0.001454 -0.003514 -0.019287 -0.039140 -0.023682 -0.002459 -0.014133 0.001556 -0.004788 -0.003745 -0.003474 -0.003430 0.000374 0.020496 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 -0.559594 -0.016295 -0.011115 0.001731 0.022464 -0.013691 0.039760 -0.013643 0.053513 0.011866 -0.011889 0.006718 -0.000066 -0.003656 -0.003701 -0.000884 0.027150 0.026677 0.008264 0.004487 0.001977 0.000988 0.000008 -0.001339 0.002213 -0.002205 0.020629 0.005554 0.001715 0.001041 -0.000128 -0.003004 -0.019169 -0.040412 -0.005642 -0.009589 0.004638 -0.010195 -0.004694 -0.007054 -0.003133 -0.002778 -0.002941 -0.006270 0.141570 0.001444 -0.034031 0.035668 -0.046320 -0.001089 -0.013506 0.007482 0.015545 0.028832 -0.019072 0.007931 0.012478 -0.005128 -0.000572 0.003968 -0.006163 -0.004771 -0.002279 -0.000680 -0.000706 0.000099 -0.000351 0.000312 -0.000800 0.000685 -0.003958 -0.001132 -0.000392 -0.000256 -0.000056 0.000360 0.002302 0.012536 -0.007377 0.002059 -0.002884 0.004889 0.008258 -0.004105 -0.000390 0.000670 0.002281 0.011545 -0.498212 -0.035512 0.002962 0.005935 -0.039714 0.013280 -0.032704 0.009783 -0.012139 0.010252 -0.022519 -0.018055 -0.018761 0.001390 -0.001524 0.000801 -0.012663 -0.000413 -0.004654 0.002726 -0.002442 0.003267 -0.001857 0.003245 -0.001853 0.009212 -0.007111 -0.000965 -0.000175 0.000089 -0.000055 -0.000279 -0.001799 -0.048458 0.011283 0.000128 -0.004784 -0.007694 -0.027945 0.019947 0.001652 -0.002493 -0.005371 -0.021549 0.0408 0.2963 0.9542 0.9162 0.3699 -0.1541 -0.3986 0.8805 -0.2564 -0.8609 -0.358 1.2189 26.015 10.819 -36.834 9.283 3.86 -13.143 8.678 3.609 -12.287 1 Cr 53 0.9877 0.1451 0.059 -0.1123 0.3934 0.9125 -0.1092 0.9078 -0.4049 -0.0636 -0.0159 0.0796 4.603 1.154 -5.757 1.642 0.412 -2.054 1.535 0.385 -1.92 2 O 17 0.8331 0.3505 0.428 -0.2444 0.9272 -0.2837 -0.4963 0.1318 0.8581 -0.0363 -0.0114 0.0477 -4.866 -1.534 6.4 -1.736 -0.547 2.284 -1.623 -0.512 2.135 3 C 13 -0.5673 -0.0495 0.822 0.671 -0.6065 0.4265 0.4774 0.7936 0.3772 -0.0517 0.0209 0.0308 3.744 -1.512 -2.232 1.336 -0.54 -0.797 1.249 -0.504 -0.745 4 O 17 0.4503 0.3061 0.8388 -0.6611 0.7458 0.0827 0.6002 0.5917 -0.5381 -0.0621 -0.0106 0.0726 -8.327 -1.42 9.747 -2.971 -0.507 3.478 -2.778 -0.474 3.251 5 C 13 0.2184 0.9043 -0.3668 0.2757 0.3034 0.9121 0.9361 -0.3004 -0.183 -0.0319 0.0043 0.0276 -4.277 0.577 3.701 -1.526 0.206 1.32 -1.427 0.192 1.234 6 C 13 0.0497 0.2803 0.9586 0.9163 -0.3948 0.0679 0.3975 0.875 -0.2764 -0.0504 -0.0323 0.0827 -6.769 -4.335 11.104 -2.415 -1.547 3.962 -2.258 -1.446 3.704 7 C 13 0.2296 0.9446 -0.2346 -0.2016 0.282 0.938 0.9522 -0.1681 0.2552 -0.0387 0.0093 0.0294 -5.199 1.248 3.951 -1.855 0.445 1.41 -1.734 0.416 1.318 8 C 13 -0.4544 0.3144 0.8334 0.6967 -0.4576 0.5525 0.5551 0.8317 -0.0111 -0.0627 -0.02 0.0827 -8.414 -2.683 11.097 -3.002 -0.957 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-0.0813 -0.0018 -0.0017 0.0035 -0.969 -0.892 1.861 -0.346 -0.318 0.664 -0.323 -0.298 0.621 29 H 1 -0.2289 0.9591 -0.1663 0.019 0.1752 0.9844 0.9733 0.2222 -0.0583 -0.0019 -0.001 0.0029 -1.009 -0.543 1.552 -0.36 -0.194 0.554 -0.337 -0.181 0.518 30 H 1 0.0192 0.1837 0.9828 0.0307 0.9824 -0.1842 0.9993 -0.0337 -0.0132 -0.0015 -0.0011 0.0026 -0.782 -0.613 1.395 -0.279 -0.219 0.498 -0.261 -0.205 0.465 31 H 1 0.0199 0.1758 0.9842 0.3556 0.9188 -0.1713 0.9344 -0.3534 0.0442 -0.0036 -0.0028 0.0063 -1.898 -1.476 3.373 -0.677 -0.527 1.204 -0.633 -0.492 1.125 32 H 1 0.0316 0.194 0.9805 0.4124 0.8911 -0.1897 0.9105 -0.4103 0.0518 -0.0196 -0.0158 0.0354 -10.441 -8.451 18.892 -3.726 -3.016 6.741 -3.483 -2.819 6.302 33 H 1 0.9839 0.1596 -0.08 0.0351 0.2667 0.9631 -0.175 0.9505 -0.2568 -0.0966 -0.0521 0.1487 -3.727 -2.009 5.737 -1.33 -0.717 2.047 -1.243 -0.67 1.914 34 N 14 0.2129 -0.1899 0.9584 0.9413 0.3029 -0.1491 -0.262 0.9339 0.2432 -0.0276 -0.0 0.0276 -3.698 -0.004 3.702 -1.319 -0.001 1.321 -1.233 -0.001 1.235 35 C 13 0.9487 0.2825 -0.1418 0.1295 0.062 0.9896 -0.2883 0.9573 -0.0223 -0.0165 -0.0022 0.0187 -2.213 -0.293 2.505 -0.789 -0.104 0.894 -0.738 -0.098 0.836 36 C 13 0.052 0.27 0.9615 -0.3559 0.9046 -0.2347 0.9331 0.3299 -0.1431 -0.0156 -1.0E-4 0.0157 -2.098 -0.009 2.107 -0.749 -0.003 0.752 -0.7 -0.003 0.703 37 C 13 0.9457 0.3007 -0.1234 -0.0294 0.4572 0.8889 -0.3237 0.837 -0.4413 -0.0172 -0.0026 0.0197 -2.304 -0.344 2.649 -0.822 -0.123 0.945 -0.769 -0.115 0.883 38 C 13 -0.1054 0.6398 0.7612 0.9475 0.297 -0.1185 -0.3019 0.7088 -0.6375 -0.0294 -8.0E-4 0.0302 -3.948 -0.103 4.051 -1.409 -0.037 1.446 -1.317 -0.034 1.351 39 C 13 0.9851 0.154 0.0765 0.0114 -0.5025 0.8645 -0.1716 0.8508 0.4968 -0.0164 -0.0154 0.0318 -8.773 -8.213 16.986 -3.13 -2.931 6.061 -2.926 -2.74 5.666 40 H 1 0.9505 0.2851 -0.1235 0.1594 -0.106 0.9815 -0.2667 0.9526 0.1462 -0.0043 -0.0037 0.008 -2.288 -1.983 4.27 -0.816 -0.707 1.524 -0.763 -0.661 1.424 41 H 1 0.0479 0.2725 0.961 0.9472 0.2931 -0.1303 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0.000163400 -0.014557560 -0.000108565 0.002118276 -0.001149518 0.000276970 -0.000884043 0.002283007 0.000208217 -0.003214388 -0.001378236 -0.000096242 0.000442906 -0.012504413 0.068243147 0.015125237 (Enter /ichec/packages/gaussian/09e01/l716.exe) 6.0261 6.0207 6.0209 6.0212 6.0201 6.0195 6.0193 6.0193 6.0190 6.0191 6.0190 6.0188 6.0186 6.0187 6.0188 6.0193 6.0191 6.0190 6.0142 6.0189 6.0189 6.0189 6.0188 6.0189 6.0189 6.0189 6.0189 6.0190 6.0193 6.0191 6.0192 6.0190 6.0191 6.0195 6.0195 6.0192 6.0191 6.0192 6.0194 6.0194 6.0192 6.0189 6.0191 6.0193 6.0193 6.0193 6.0193 6.0192 6.0192 6.0191 6.0192 6.0191 6.0191 6.0191 6.0191 6.0191 6.0191 6.0190 6.0191 6.0191 6.0189 6.0191 6.0190 6.0181 6.0191 6.0191 6.0189 6.0190 6.0188 6.0190 6.0190 6.0190 6.0190 6.0197 6.0198 6.0200 6.0195 6.0200 6.0195 6.0199 6.0194 6.0199 6.0195 6.0199 6.0194 6.0199 6.0194 6.0199 6.0194 6.0198 6.0193 6.0198 6.0193 6.0198 6.0193 6.0198 6.0193 6.0198 6.0193 6.0198 6.0192 6.0198 6.0192 6.0198 6.0191 6.0198 6.0191 6.0198 6.0191 6.0198 6.0191 6.0198 6.0190 6.0197 6.0190 6.0197 6.0190 6.0197 6.0190 6.0197 6.0189 6.0197 6.0189 6.0197 6.0189 6.0197 6.0189 6.0196 6.0189 6.0196 6.0189 6.0196 6.0188 6.0196 6.0188 6.0196 6.0188 6.0196 6.0188 6.0196 6.0188 6.0196 6.0188 6.0196 6.0188 6.0195 6.0187 6.0195 6.0187 6.0195 6.0187 6.0195 6.0187 6.0195 6.0187 6.0195 6.0187 6.0195 6.0187 6.0195 6.0187 6.0195 6.0187 6.0195 6.0187 6.0195 6.0186 6.0195 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0186 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0194 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 6.0185 6.0193 open 1 1 1 -1361.00932103997 -1361.02245917394 -0.013138133964 -1361.02120012001 0.001259053933 -1361.02317159286 -0.001971472858 -1361.02322296040 -0.000051367538 -1361.02324777995 -0.000024819549 -1361.02326708531 -0.000019305356 -1361.02327114134 -0.000004056036 -1361.02327153603 -0.000000394686 -1361.02327162148 -0.000000085452 -1361.02327163069 -0.000000009213 -1361.02327163332 -0.000000002628 -1361.02327163473 -0.000000001412 -1361.02327163503 -0.000000000300 -1361.02327163515 -0.000000000120 -1361.02327163520 -0.000000000050 -1361.02327163517 0.000000000032 -1361.02327164 17 6.0185 1.310347159649e+03 -8.667568256779e+03 3.244253122300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 963096 IEndB= 963096 NGot= 13421772800 MDV= 13421124735 LenX= 13421124735 LenY= 13420813929 Requested convergence on RMS density matrix=1.00D-08 within 64 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. 6.0185 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 98 99 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O O O O O V V V V V -0.264135 -0.261630 -0.254920 -0.254050 -0.225115 -0.208034 -0.198913 -0.191800 -0.163707 -0.080561 -0.075216 -0.071668 -0.045234 -0.043531 2.333314 1.282285 2.187156 1.331010 1.275536 4.832211 4.673894 5.034473 4.705208 1.896299 1.640323 1.644066 1.909135 2.125099 beta 98 99 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V V V V V -0.262359 -0.260342 -0.254804 -0.253864 -0.224094 -0.086857 -0.076072 -0.074726 -0.047340 -0.042662 -0.026062 0.002805 0.003844 0.009942 2.307625 1.285655 2.222758 1.299844 1.207226 1.799825 1.593816 1.498646 1.538325 1.508769 1.375971 1.649116 1.574976 1.832454 1.310347159649D+03 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 Cr O C O C C C C C C O O N H H H N C C C C C C C C C H H H H H H H N C C C C C H H H H H 53 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 -0.00001 0.00255 0.00213 -0.01140 0.00715 -0.00494 0.00627 -0.00492 0.00660 0.00413 -0.01603 0.00361 -0.05724 0.00021 -0.00074 0.00018 -0.04111 0.00613 -0.00180 0.00210 -0.00139 0.00173 -0.00122 0.00151 -0.00255 0.00758 -0.00024 0.00009 0.00011 -0.00018 0.00008 -0.00016 -0.00069 0.04771 0.00143 0.00076 0.00086 0.00052 0.00047 0.00024 0.00016 -0.00009 0.00019 0.00016 0.00066 -0.38646 0.59944 1.72725 2.00849 -1.38893 1.76318 -1.38310 1.85502 1.16162 2.43002 -0.54695 -4.62355 0.23696 -0.82877 0.20639 -3.32056 1.72184 -0.50719 0.58885 -0.38940 0.48620 -0.34401 0.42307 -0.71635 2.13155 -0.26822 0.09765 0.12033 -0.20656 0.08489 -0.17944 -0.77181 3.85395 0.40120 0.21263 0.24297 0.14597 0.13272 0.26289 0.18219 -0.10581 0.21319 0.17602 0.00024 -0.13790 0.21389 0.61632 0.71668 -0.49560 0.62915 -0.49352 0.66192 0.41450 0.86709 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0.9013 -0.048 -0.0322 0.0801 3.47 2.33 -5.8 1.238 0.831 -2.069 1.157 0.777 -1.935 11 O 17 0.9955 0.0426 -0.0844 0.0929 -0.275 0.9569 -0.0175 0.9605 0.2777 -0.0572 -0.0187 0.0759 4.138 1.354 -5.492 1.477 0.483 -1.96 1.38 0.451 -1.832 12 O 17 -0.052 0.9568 0.2859 -0.1041 -0.2899 0.9514 0.9932 0.0197 0.1147 -0.0748 0.0051 0.0697 -2.883 0.197 2.686 -1.029 0.07 0.959 -0.962 0.066 0.896 13 N 14 -0.0509 0.9479 0.3144 0.2461 -0.2932 0.9238 0.9679 0.1244 -0.2184 -0.0047 -0.0039 0.0086 -2.523 -2.083 4.606 -0.9 -0.743 1.643 -0.841 -0.695 1.536 14 H 1 -0.1176 -0.2904 0.9497 -0.0536 0.9568 0.2859 0.9916 0.0173 0.1281 -0.0056 -0.0029 0.0085 -3.004 -1.527 4.531 -1.072 -0.545 1.617 -1.002 -0.509 1.511 15 H 1 -0.0376 0.9686 0.2459 -0.4605 -0.2351 0.8559 0.8868 -0.0811 0.4549 -0.0048 -0.0039 0.0087 -2.563 -2.105 4.668 -0.914 -0.751 1.666 -0.855 -0.702 1.557 16 H 1 0.0294 0.8436 0.5362 -0.0738 -0.5331 0.8428 0.9968 -0.0644 0.0466 -0.0558 -0.0063 0.062 -2.151 -0.241 2.392 -0.768 -0.086 0.854 -0.717 -0.08 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0.2577 -0.0063 2.0E-4 0.0061 -0.844 0.024 0.819 -0.301 0.009 0.292 -0.281 0.008 0.273 37 C 13 0.9578 0.0844 -0.2748 0.2778 -0.0272 0.9602 -0.0735 0.9961 0.0495 -0.0078 -0.0048 0.0126 -1.051 -0.638 1.689 -0.375 -0.228 0.603 -0.351 -0.213 0.563 38 C 13 -0.1921 0.1069 0.9755 0.9713 0.1625 0.1734 -0.14 0.9809 -0.1351 -0.0158 -0.0107 0.0265 -2.122 -1.436 3.558 -0.757 -0.512 1.269 -0.708 -0.479 1.187 39 C 13 0.9792 -0.0408 -0.1986 -0.0867 0.8014 -0.5918 0.1833 0.5968 0.7812 -0.017 -0.0159 0.0329 -9.08 -8.488 17.568 -3.24 -3.029 6.269 -3.029 -2.831 5.86 40 H 1 0.9619 0.115 -0.2481 0.2656 -0.6093 0.7472 0.0653 0.7846 0.6166 -0.0037 -0.0035 0.0072 -1.968 -1.862 3.83 -0.702 -0.665 1.367 -0.656 -0.621 1.278 41 H 1 0.2697 -0.2564 0.9282 0.9609 0.1343 -0.2421 -0.0625 0.9572 0.2826 -0.0026 -0.0023 0.0049 -1.369 -1.226 2.595 -0.489 -0.437 0.926 -0.457 -0.409 0.866 42 H 1 0.9428 0.0969 -0.319 0.3036 0.1464 0.9415 -0.138 0.9845 -0.1086 -0.0035 -0.0033 0.0068 -1.88 -1.769 3.649 -0.671 -0.631 1.302 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2.48307 2.48778 2.49444 2.50680 2.51073 2.53895 2.54853 2.54989 2.55314 2.56229 2.56627 2.57814 2.58536 2.59561 2.61016 2.62131 2.62807 2.63072 2.63454 2.64147 2.65451 2.66897 2.67895 2.68234 2.69801 2.71285 2.72277 2.72551 2.72654 2.72885 2.74232 2.74868 2.76060 2.76530 2.76852 2.79227 2.79408 2.81303 2.81847 2.87557 2.89227 2.90057 2.93911 3.00490 3.00933 3.03221 3.03355 3.04965 3.06455 3.08072 3.10002 3.11850 3.14576 3.16388 3.16777 3.20156 3.23676 3.24103 3.25557 3.26527 3.28783 3.28870 3.30625 3.31931 3.33512 3.35453 3.36125 3.38360 3.41200 3.45463 3.46640 3.53035 3.54077 3.59011 3.79318 3.86470 3.92750 3.96718 4.82484 4.84457 4.85006 4.85707 4.86256 4.86710 4.87386 28.34148 5-A. 3.13522646e+00 2.24346446e+00 5.22453620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9690 5.7023 1.3279 9.8886 -108.7630 -153.8527 -215.3219 -11.5018 12.4237 16.1052 50.5496 5.4598 -56.0094 -11.5018 12.4237 16.1052 79.5860 109.9893 68.1262 -9.9360 -26.9381 -71.0191 149.2862 59.6788 2.8948 -78.7393 -7837.7389 -2505.8799 -3324.9821 92.1717 253.6247 -164.5494 148.8771 -4.2352 222.7029 -2437.6264 -2411.6591 -919.4108 -43.8272 110.3868 -125.2442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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