Gaussian 09 GINC-N319 CRAIGMI /home/michael/molsimp_comfiles/Co_3a1_27_OOH/Co_3a1_27_OOH.com auto generated ES64L-G09RevE.01 28-Apr-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 132 132 C1[X(C20H15CoN4O6)] C1[X(C20H15CoN4O6)] UTPSSh Gen FOpt #popt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) 451.17039999999986 0 1 AuxInfo=1/1/N:25,26,24,27,22,21,23,28,20,29;7,6,8,5,9,3,10,13,2,4,11,12;39,38,40,37,41,36;1;17,18/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:46CoO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s23s27;s20s28;s21;s22;s24;s25;s26;s27;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/84134/Gau-92381.inp" -scrdir="/localscratch/84134/" chk=Co_3a1_27_OOH_LS.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/Co_3a1_27_OOH/Co_3a1_27_OOH.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 45 46 59 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 16 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 58.9331978 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 15.9949146 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 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 7 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 2 0 0 0 0 0 0 0 0 2 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 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 R49 R50 R51 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 36 36 37 37 38 38 39 39 40 40 41 4 11 13 17 20 36 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 19 21 29 22 30 23 31 24 28 25 32 26 33 27 34 28 35 29 37 41 38 42 39 43 40 44 41 45 46 1.9501 1.9421 2.1 2.08 2.1 2.1 1.2204 1.2791 1.5221 1.401 1.347 1.4004 1.0824 1.4031 1.0822 1.411 1.0828 1.4933 1.3533 1.3857 1.2208 1.4205 0.97 1.376 1.3442 1.3853 1.0691 1.3832 1.0844 1.4014 1.4063 1.3939 1.0843 1.4009 1.0831 1.4013 1.0812 1.401 1.0828 1.3661 1.3759 1.373 1.3964 1.0744 1.3892 1.0826 1.391 1.0816 1.3987 1.0822 1.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 4 4 4 4 11 11 11 11 13 13 17 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 1 5 17 1 1 21 20 20 22 21 21 23 22 22 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 20 1 1 37 36 36 38 37 37 39 38 38 40 39 39 41 36 36 40 1 1 1 1 1 1 1 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 11 13 13 13 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 13 17 20 36 13 17 20 36 20 36 20 36 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 5 9 9 19 21 29 29 22 30 30 23 31 31 24 28 28 25 32 32 26 33 33 27 34 34 28 35 35 27 29 29 28 37 41 41 38 42 42 39 43 43 40 44 44 41 45 45 40 46 46 84.5492 95.4508 88.3081 91.6919 91.6638 88.3362 91.6988 88.3012 90.0 90.0 90.0 90.0 120.2174 121.5245 115.8573 108.8188 122.9041 116.1029 120.2375 117.9426 121.7827 119.9617 118.4902 120.3164 120.1669 118.6316 119.2675 121.6525 121.1916 118.4149 120.3247 114.1955 121.481 119.7242 104.1324 96.8638 92.7969 116.9338 109.4703 123.9739 117.4272 118.3875 121.6826 122.7676 115.5456 119.1785 119.5727 121.2384 120.7077 118.5166 120.7671 119.6528 120.7151 119.63 120.0157 119.6358 120.3473 120.3307 119.4024 120.2668 120.0637 119.5991 120.337 119.1441 119.7218 121.1319 122.3307 121.6003 119.663 118.7367 121.4301 121.927 116.6428 119.5593 120.1965 120.2441 119.3708 120.1744 120.4548 119.6442 120.0052 120.3505 121.2583 121.3431 117.3986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A86 A87 A88 A89 A90 A91 A92 A93 4 13 20 1 4 13 20 1 1 1 1 17 1 1 1 17 11 17 36 18 11 17 36 18 13 4 4 23 13 4 4 23 -1 -1 -1 -1 -2 -2 -2 -2 176.213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 180.0 180.0 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 13 17 20 36 4 11 20 36 3 13 17 20 36 4 4 11 11 20 20 36 36 5 9 4 4 11 11 13 13 17 17 21 21 29 29 4 4 11 11 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 9 12 1 1 29 29 1 21 20 20 30 30 21 21 31 31 22 22 28 28 22 22 24 24 23 23 32 32 24 24 33 33 25 25 34 34 26 26 35 35 23 27 1 1 41 41 1 1 37 37 36 36 42 42 37 37 43 43 38 38 44 44 39 39 45 45 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 1 1 1 1 1 20 20 20 20 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 10 10 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 4 4 4 4 18 18 18 18 11 11 11 11 11 13 13 13 13 13 13 13 13 18 18 20 20 20 20 20 20 20 20 36 36 36 36 36 36 36 36 36 36 36 36 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 11 11 21 21 21 21 29 29 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 37 37 37 37 41 41 41 41 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 3 3 3 3 19 19 19 19 10 10 10 10 10 5 9 5 9 5 9 5 9 19 19 21 29 21 29 21 29 21 29 37 41 37 41 37 41 37 41 37 41 37 41 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 1 1 22 30 22 30 28 28 23 31 23 31 24 28 24 28 25 32 25 32 27 29 27 29 26 33 26 33 27 34 27 34 28 35 28 35 23 29 23 29 20 20 38 42 38 42 40 46 40 46 39 43 39 43 40 44 40 44 41 45 41 45 36 46 36 46 25.2053 -154.7947 -64.9562 115.0438 -84.1436 95.8564 -172.444 7.556 17.4325 -7.5716 172.4284 82.4778 -97.5222 -35.741 -153.2996 144.259 26.7004 52.5594 -64.9992 -127.4406 115.0008 -119.8846 122.5568 158.3841 -26.9961 -17.8272 156.7925 73.8373 -111.5429 -106.1627 68.4571 -17.135 162.9429 157.4847 -22.4373 -175.5191 4.5588 0.6922 -179.2298 -90.9724 89.1056 89.0276 -90.8944 153.9572 -8.7254 -18.695 171.259 143.7422 -26.3039 -159.0383 14.5299 10.6111 -175.8207 40.8804 137.5581 -129.4492 -32.7714 9.1671 177.6004 -164.5226 3.9106 -6.9792 165.4659 -175.4303 -2.9851 162.11 -14.8847 -10.1468 172.8585 -131.6053 24.2528 45.3325 -158.8094 133.7582 34.6075 -43.2635 -142.4142 -13.2467 -169.5656 179.5502 -1.2206 4.9786 -175.7922 -177.5871 -2.658 -3.5486 177.6061 177.1698 -1.6756 -179.1431 -0.2013 -0.3176 178.6242 177.521 -1.9456 -1.3969 179.1365 -177.0383 2.4359 1.9028 -178.6229 0.0219 -179.5792 179.4943 -0.1068 0.8269 -179.0186 -179.5748 0.5797 -0.3076 179.8516 179.5366 -0.3043 -1.0425 179.4909 178.7972 -0.6694 -1.0071 178.4564 179.7926 -0.2835 -0.2847 179.6392 -179.8006 0.28 0.2751 -179.6443 0.1363 -179.9762 -179.7914 0.096 0.026 179.9842 -179.8614 0.0967 -0.0348 179.8604 -179.9929 -0.0976 -0.1182 179.8042 179.9869 -0.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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= 17020 NPrTT= 94561 LenC2= 13966 LenP2D= 44410. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 564 RedAO= T EigKep= 3.76D-05 NBF= 564 NBsUse= 564 1.00D-06 EigRej= -1.00D+00 NBFU= 564 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00134 0.00340 0.00639 0.00835 0.01271 0.01325 0.01581 0.01736 0.01765 0.01802 0.01827 0.01992 0.02006 0.02055 0.02067 0.02071 0.02074 0.02075 0.02080 0.02089 0.02111 0.02114 0.02120 0.02129 0.02143 0.02152 0.02169 0.02173 0.02194 0.02208 0.02224 0.02268 0.02295 0.02343 0.02478 0.02861 0.04060 0.04513 0.06080 0.06635 0.08163 0.08667 0.09554 0.09848 0.11058 0.11386 0.11982 0.12444 0.14746 0.15374 0.15788 0.15994 0.15998 0.16000 0.16001 0.16003 0.16005 0.16010 0.16014 0.16031 0.16040 0.16184 0.16402 0.16648 0.16999 0.17332 0.18736 0.19929 0.21937 0.22007 0.22072 0.22221 0.22369 0.22592 0.22902 0.23662 0.23952 0.24429 0.24543 0.24669 0.24866 0.25035 0.25236 0.26472 0.29194 0.30540 0.31162 0.33367 0.35468 0.35489 0.35623 0.35659 0.35668 0.35684 0.35707 0.35727 0.35734 0.35819 0.35851 0.36549 0.37270 0.38259 0.38943 0.39548 0.41047 0.41774 0.41803 0.42508 0.43801 0.44203 0.44358 0.44964 0.45338 0.45406 0.45618 0.45950 0.46320 0.46357 0.47113 0.47282 0.49169 0.50019 0.50099 0.50698 0.52057 0.52543 0.54531 0.54970 0.66991 0.93711 0.95111 RFO step: Lambda=-4.61044871D-09. 1 2 0.00017966 0.00000002 0.00000002 0.00000001 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 R49 R50 R51 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 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1.62449 -1.58399 0.00590 3.13289 3.14094 -0.01526 1.54161 -1.61459 -1.52439 1.60260 -1.03925 1.91214 2.35912 -0.81080 -0.51204 2.60123 0.92373 -2.24619 -2.24564 0.86762 -0.05256 3.11224 3.05192 -0.06647 -2.40936 0.74258 0.46200 -2.66925 -0.97367 2.17827 2.19690 -0.93435 -3.14034 0.00126 0.00766 -3.13834 -3.13395 0.00323 3.13461 -0.00604 -0.00225 3.14029 -0.00655 -3.13266 3.13111 0.00500 -0.00086 3.14131 3.13978 -0.00124 0.00147 -3.14129 -3.14071 -0.00027 3.13658 0.00102 -0.00387 -3.13943 3.14042 -0.00274 -0.00678 3.13325 -3.13043 -0.00437 0.01615 -3.14097 -0.00484 3.13835 3.10304 -0.03113 -0.00780 3.14121 -3.10848 0.00556 0.00190 -3.13649 3.13572 -0.00267 -3.13693 0.00528 0.00141 -3.13957 -3.14052 0.00188 0.00043 -3.14035 3.13888 -0.00757 -0.00213 3.13460 0.00117 -3.14075 -3.14125 0.00001 -0.00110 3.14105 3.14082 -0.00022 -0.00062 -3.14038 3.14041 0.00065 0.00222 -3.13474 -3.14115 0.00508 0.00227 3.13912 -3.14025 -0.00519 -0.00925 3.12581 3.13752 -0.00161 0.00565 -3.13348 0.00507 -3.13902 -3.12981 0.00929 0.00274 -3.14123 -3.13629 0.00293 -0.00612 3.13676 3.13785 -0.00246 0.00203 3.14102 -3.14082 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000723 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.877238e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 36 36 37 37 38 38 39 39 40 40 41 4 11 13 17 20 36 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 19 21 29 22 30 23 31 24 28 25 32 26 33 27 34 28 35 29 37 41 38 42 39 43 40 44 41 45 46 1.9529 1.9521 1.8722 1.8866 1.9708 1.9826 1.2431 1.3066 1.506 1.3941 1.3363 1.4014 1.0836 1.4008 1.0844 1.3945 1.0836 1.508 1.3374 1.3117 1.2411 1.4546 0.9755 1.3618 1.303 1.3785 1.0793 1.4064 1.0844 1.4195 1.4333 1.3778 1.0851 1.4234 1.0852 1.376 1.085 1.422 1.0847 1.3603 1.3483 1.3516 1.3918 1.0812 1.395 1.0838 1.3958 1.0849 1.391 1.0839 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 4 4 4 11 11 11 11 13 13 17 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 1 5 17 1 1 21 20 20 22 21 21 23 22 22 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 20 1 1 37 36 36 38 37 37 39 38 38 40 39 39 41 36 36 40 1 1 1 1 1 1 1 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 11 13 13 13 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 13 17 20 36 13 17 20 36 20 36 20 36 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 5 9 9 19 21 29 29 22 30 30 23 31 31 24 28 28 25 32 32 26 33 33 27 34 34 28 35 35 27 29 29 28 37 41 41 38 42 42 39 43 43 40 44 44 41 45 45 40 46 46 82.3327 96.0446 88.3709 87.9375 82.1813 99.433 91.986 92.9054 92.7105 91.7455 86.2824 89.1407 124.0203 122.0038 113.9758 114.6768 129.282 111.0988 119.6187 118.0756 120.4062 121.5182 120.804 119.5891 119.6069 117.925 121.648 120.427 129.3321 119.7443 110.9229 113.7448 122.1789 124.0762 114.8949 117.9146 118.2478 123.8319 102.7169 124.5846 113.2341 122.1609 121.514 116.8973 121.5872 118.687 119.9926 121.3202 124.7655 115.9617 119.2727 119.4911 119.1515 121.3575 121.0776 119.8614 119.061 120.9007 119.1779 119.9214 119.1194 121.9532 118.9274 120.1384 122.2361 117.625 119.4379 124.6596 116.3731 118.9647 122.0712 117.5297 120.3981 119.1682 119.1714 121.6602 118.6188 120.668 120.713 119.1645 121.6171 119.2184 122.0102 116.1725 121.8172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A86 A87 A88 A89 A90 A91 A92 4 13 20 1 4 13 20 1 1 1 17 1 1 1 11 17 36 18 11 17 36 13 4 4 23 13 4 4 -1 -1 -1 -1 -2 -2 -2 164.514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3773 176.3084 202.7364 180.3768 179.0429 175.0039 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 13 17 20 36 4 11 20 36 3 13 17 20 36 4 4 11 11 20 20 36 36 5 9 4 4 11 11 13 13 17 17 21 21 29 29 4 4 11 11 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 9 12 1 1 29 29 1 21 20 20 30 30 21 21 31 31 22 22 28 28 22 22 24 24 23 23 32 32 24 24 33 33 25 25 34 34 26 26 35 35 23 27 1 1 41 41 1 1 37 37 36 36 42 42 37 37 43 43 38 38 44 44 39 39 45 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 1 1 1 1 1 20 20 20 20 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 10 10 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 4 4 4 4 18 18 18 18 11 11 11 11 11 13 13 13 13 13 13 13 13 18 18 20 20 20 20 20 20 20 20 36 36 36 36 36 36 36 36 36 36 36 36 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 11 11 21 21 21 21 29 29 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 37 37 37 37 41 41 41 41 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 3 3 3 3 19 19 19 19 10 10 10 10 10 5 9 5 9 5 9 5 9 19 19 21 29 21 29 21 29 21 29 37 41 37 41 37 41 37 41 37 41 37 41 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 1 1 22 30 22 30 28 28 23 31 23 31 24 28 24 28 25 32 25 32 27 29 27 29 26 33 26 33 27 34 27 34 28 35 28 35 23 29 23 29 20 20 38 42 38 42 40 46 40 46 39 43 39 43 40 44 40 44 41 45 41 45 36 46 36 -0.21 -179.2528 -93.1657 91.8304 -59.3212 116.4695 -154.9137 19.1678 0.381 0.6118 179.6362 93.0763 -90.7529 0.3364 179.4991 179.9596 -0.8777 88.3253 -92.512 -87.3464 91.8163 -59.5652 109.5417 135.1558 -46.4619 -29.3499 149.0324 52.9127 -128.705 -128.6779 49.7044 -3.0214 178.303 174.8585 -3.8172 -138.0444 42.5439 26.4732 -152.9385 -55.7838 124.8046 125.8753 -53.5364 -179.9351 0.065 0.444 -179.8085 -179.5562 0.1913 179.6 -0.346 -0.129 179.9249 -0.3774 -179.4895 179.3978 0.2857 -0.0486 179.9845 179.8968 -0.0701 0.0837 -179.983 -179.9494 -0.0161 179.7112 0.0575 -0.2229 -179.8766 179.9335 -0.1561 -0.3884 179.522 -179.3584 -0.2491 0.9284 -179.9623 -0.2799 179.8116 177.7926 -1.7849 -0.4514 179.9711 -178.1056 0.3212 0.1112 -179.7063 179.6688 -0.1486 -179.7339 0.303 0.0811 -179.882 -179.9364 0.1092 0.0255 -179.9288 179.8423 -0.4361 -0.123 179.5986 0.0671 -179.9525 -179.9796 0.0009 -0.0637 179.968 179.9557 -0.0126 -0.0348 -179.9307 179.9332 0.0373 0.1269 -179.6073 -179.974 0.2918 0.1308 179.859 -179.9271 -0.3017 -0.5296 179.0958 179.7705 -0.0882 0.3237 -179.5351 0.2901 -179.8531 -179.3248 0.5321 0.1572 -179.9788 -179.6959 0.168 -0.3506 179.7232 179.7855 -0.1407 0.1158 179.9667 -179.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 14 15 16 19 30 31 32 33 34 35 42 43 44 45 46 6-31g(d,p) 3 5 6 7 8 9 10 21 22 23 24 25 26 27 28 37 38 39 40 41 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 11 12 17 18 6-31+g(d) 13 20 29 36 6-31+g(d) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 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 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 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 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 7 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 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 7 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 6 No pseudopotential on this center. 41 6 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. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 434 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 46 46 46 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 0 0 451.17039999999986 AuxInfo=1/1/N:25,26,24,27,22,21,23,28,20,29;7,6,8,5,9,3,10,13,2,4,11,12;39,38,40,37,41,36;1;17,18/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:46CoO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s23s27;s20s28;s21;s22;s24;s25;s26;s27;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.792100 0.000000 2.654895 1.220429 0.000000 1.950109 2.167261 1.279147 0.000000 2.626911 2.397672 1.522109 2.377252 0.000000 3.784909 2.946476 2.568394 3.600554 1.401038 0.000000 4.267924 4.319595 3.799308 4.640818 2.400619 1.400449 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7.837977 7.149947 9.616439 11.737309 13.009510 12.229932 9.885513 3.363294 2.140604 1.083796 2.169721 3.397447 3.824731 2.467195 0.000000 5.852697 6.931258 6.384075 6.038518 6.514057 7.225086 7.623186 7.378684 6.678474 6.719344 6.338488 7.393696 6.248514 7.692768 8.358418 7.947891 6.069187 5.758339 4.913269 7.805701 8.763160 10.091922 10.531093 11.918339 12.416237 11.664516 10.290172 9.628706 8.272294 8.545200 10.875716 12.649736 13.496076 12.271470 9.797378 3.873487 3.393399 2.160268 1.084875 2.161511 3.393571 4.296753 2.517221 0.000000 4.984775 5.607103 5.216152 4.617891 5.902539 6.903980 7.690797 7.609088 6.688887 6.837182 6.135838 7.807336 5.819946 7.261407 8.565612 8.421714 4.784701 4.880719 4.029730 6.707975 7.908765 9.098307 9.221313 10.521292 10.786366 9.846928 8.484323 8.095143 6.802212 8.004115 10.034884 11.387259 11.837101 10.311897 7.823494 3.365740 3.824869 3.397139 2.170125 1.083889 2.140465 4.905339 4.319677 2.518157 0.000000 2.826718 3.995295 3.337091 2.361495 4.194237 5.463560 6.345983 6.208851 5.099439 5.261637 4.401373 6.399564 4.016501 5.941019 7.350713 7.124453 2.608395 3.294164 2.825996 4.307089 5.580685 6.690528 6.739390 8.032142 8.319772 7.439051 6.065599 5.607916 4.313310 5.843907 7.670356 8.905493 9.379822 7.986972 5.501942 2.070838 3.284217 3.823108 3.398797 2.166388 1.082191 4.147658 4.905194 4.310915 2.490765 0.000000 C20H15CoN4O6 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 0 0 451.17039999999986 AuxInfo=1/1/N:25,26,24,27,22,21,23,28,20,29;7,6,8,5,9,3,10,13,2,4,11,12;39,38,40,37,41,36;1;17,18/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:46CoO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s23s27;s20s28;s21;s22;s24;s25;s26;s27;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327517 0.1123775 0.1030352 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= 583 583 583 583 583 MxSgAt= 46 MxSgA2= 46. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 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= 17020 NPrTT= 94561 LenC2= 13938 LenP2D= 44237. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 564 RedAO= T EigKep= 3.75D-05 NBF= 564 NBsUse= 564 1.00D-06 EigRej= -1.00D+00 NBFU= 564 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= 582 586 586 586 586 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1585.69308967343 -1585.87444599590 -0.181356322467 -1585.94508883824 -0.070642842346 -1581.05803924133 4.887049596910 -1586.44860651784 -5.390567276505 -1586.46308886760 -0.014482349759 -1586.52481039392 -0.061721526325 -1586.52680612613 -0.001995732206 -1586.52709692715 -0.000290801018 -1586.52730274449 -0.000205817343 -1586.52737464505 -0.000071900565 -1586.52740527938 -0.000030634322 -1586.52742272243 -0.000017443050 -1586.52728629769 0.000136424738 -1586.52717806188 0.000108235805 -1586.52720138688 -0.000023324994 -1586.52723991454 -0.000038527661 -1586.52724407355 -0.000004159014 -1586.52724536988 -0.000001296331 -1586.52724199749 0.000003372395 -1586.52724266141 -0.000000663922 -1586.52724282051 -0.000000159102 -1586.52724288529 -0.000000064775 -1586.52724288790 -0.000000002617 -1586.52724288854 -0.000000000642 -1586.52724288888 -0.000000000339 -1586.52724288891 -0.000000000029 -1586.52724288887 0.000000000043 -1586.52724289 28 -0.0000 1.518041100727e+03 -1.067565689124e+04 4.088683110831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1110739 IEndB= 1110739 NGot= 13421772800 MDV= 13421025686 LenX= 13421025686 LenY= 13420666286 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. -0.0000 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 Co O C O C C C C C C O O N H H H O O H N C C C C C C C C N H H H H H H N C C C C C H H H H H 59 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 Co 59 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 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0.020341987 -0.006573777 -0.015812150 0.023569845 0.008383543 0.020723952 -0.000403010 -0.000908245 -0.003610434 -0.025776046 -0.008337746 -0.020735864 0.017883112 0.003083716 0.011351757 -0.022872872 0.004701922 0.007378705 -0.024566893 -0.001729565 0.002727805 -0.013957295 -0.000418446 0.000121340 -0.000565606 0.000551847 0.001919989 -0.002198368 -0.000312178 -0.000704355 0.001282563 -0.000907832 -0.003024503 -0.001029763 0.000239483 -0.000215643 -0.002619755 0.000572309 0.000143492 0.001147559 0.000675187 -0.019650679 -0.005649362 -0.000247804 -0.003154376 0.004642277 0.000129577 -0.001220285 -0.002784787 -0.000417484 0.003546579 0.004653295 -0.000062708 0.018095823 -0.007610044 -0.000397310 -0.001508351 0.013054521 -0.000084998 0.002431724 0.002351771 0.000084390 -0.000496320 -0.002631404 0.000017110 -0.002793029 0.002531604 0.000163653 0.002398578 0.011964741 0.082558608 0.015757244 (Enter /ichec/packages/gaussian/09e01/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -1586.69415921716 -1586.69416214855 -0.000002931386 -1586.69416208668 0.000000061866 -1586.69416214348 -0.000000056794 -1586.69416216943 -0.000000025951 -1586.69416217548 -0.000000006049 -1586.69416217558 -0.000000000103 -1586.69416217562 -0.000000000038 -1586.69416218 8 -0.0000 1.517972926766e+03 -1.069912015750e+04 4.099899858859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1110739 IEndB= 1110739 NGot= 13421772800 MDV= 13421025686 LenX= 13421025686 LenY= 13420666286 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. -0.0000 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 110 111 112 113 114 115 116 117 118 119 O O O O O V V V V V -0.259922 -0.256207 -0.240824 -0.236216 -0.225671 -0.107478 -0.102576 -0.092361 -0.087452 -0.084206 5.564113 5.339313 1.404830 2.887824 4.191511 7.151295 1.781048 1.973874 1.645159 6.771669 beta 110 111 112 113 114 115 116 117 118 119 O O O O O V V V V V -0.259922 -0.256207 -0.240824 -0.236216 -0.225671 -0.107478 -0.102576 -0.092361 -0.087452 -0.084206 5.564113 5.339313 1.404830 2.887824 4.191511 7.151295 1.781048 1.973874 1.645159 6.771669 1.517972926766D+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 45 46 Co O C O C C C C C C O O N H H H O O H N C C C C C C C C N H H H H H H N C C C C C H H H H H 59 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 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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)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1586.6941622 0. 0. 0. 6.677E-9 1.013E-5 -8.9374945,-50.344974,59.2824685,22.5958966,-8.3067895,1.0159455 C01 [X(C20H15Co1N4O6)] 3.005525 0.0812619 0.9103806 -0.000011769 0.000031401 -0.000002056 -0.000004569 -0.000015637 -0.000011542 -0.000038442 0.000009267 -0.000011461 0.000009875 -0.000015482 -0.000000696 -0.000000323 -0.000007448 -0.000007605 -0.000001574 -0.000010236 -0.000010144 0.000002783 -0.000017190 -0.000010957 0.000005797 -0.000010498 -0.000005262 -0.000000308 -0.000003454 -0.000003022 0.000028828 0.000009530 0.000002263 -0.000001151 -0.000008249 0.000006567 0.000009163 -0.000010256 0.000004991 0.000003716 -0.000008093 -0.000007231 -0.000006549 -0.000016368 -0.000015199 0.000003040 -0.000019083 -0.000013420 0.000009417 -0.000012401 -0.000005716 0.000006740 0.000002302 0.000014696 -0.000006631 0.000018190 0.000004498 -0.000003730 0.000014918 0.000008490 0.000006670 -0.000001327 0.000000202 0.000011346 0.000000487 0.000007725 0.000014724 -0.000003513 0.000001107 0.000009456 -0.000006623 0.000002986 0.000016091 -0.000002798 0.000002774 0.000011874 -0.000003589 0.000002603 0.000005434 0.000002231 0.000005357 0.000003728 0.000003653 0.000000201 0.000003714 -0.000001032 0.000006602 0.000000823 0.000005905 -0.000002327 0.000008921 -0.000003156 0.000003997 0.000019756 -0.000007123 0.000003464 0.000019715 -0.000006119 0.000003765 0.000014354 -0.000002589 0.000003915 0.000003028 0.000002565 0.000003124 -0.000003424 0.000004597 0.000003068 -0.000008651 -0.000000481 -0.000002679 -0.000005692 0.000007312 0.000001624 -0.000010831 0.000008091 0.000001290 -0.000017539 0.000009664 0.000002638 -0.000019046 0.000010863 -0.000001500 -0.000014842 0.000007720 0.000006106 -0.000003468 0.000002512 0.000003326 -0.000010669 0.000006703 0.000000333 -0.000021775 0.000012513 0.000000502 -0.000023050 0.000013323 -0.000000091 -0.000014959 0.000009000 0.000002697 451.17039999999986 AuxInfo=1/1/N:25,26,24,27,22,21,23,28,20,29;7,6,8,5,9,3,10,13,2,4,11,12;39,38,40,37,41,36;1;17,18/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:46CoO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s23s27;s20s28;s21;s22;s24;s25;s26;s27;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N319 CRAIGMI /home/michael/molsimp_comfiles/Co_3a1_27_OOH/Co_3a1_27_OOH.com auto generated ES64L-G09RevE.01 132 C1[X(C20H15CoN4O6)] UTPSSh Gen Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.17039999999986 AuxInfo=1/1/N:25,26,24,27,22,21,23,28,20,29;7,6,8,5,9,3,10,13,2,4,11,12;39,38,40,37,41,36;1;17,18/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:46CoO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s23s27;s20s28;s21;s22;s24;s25;s26;s27;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Co_3a1_27_OOH/Co_3a1_27_OOH.com auto ge 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 41 42 43 44 45 46 59 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 16 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 58.9331978 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 15.9949146 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 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 7 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 -15.1200000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "Co_3a1_27_OOH_LS.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 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 36 36 37 37 38 38 39 39 40 40 41 4 11 13 17 20 36 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 19 21 29 22 30 23 31 24 28 25 32 26 33 27 34 28 35 29 37 41 38 42 39 43 40 44 41 45 46 1.9529 1.9521 1.8722 1.8866 1.9708 1.9826 1.2431 1.3066 1.506 1.3941 1.3363 1.4014 1.0836 1.4008 1.0844 1.3945 1.0836 1.508 1.3374 1.3117 1.2411 1.4546 0.9755 1.3618 1.303 1.3785 1.0793 1.4064 1.0844 1.4195 1.4333 1.3778 1.0851 1.4234 1.0852 1.376 1.085 1.422 1.0847 1.3603 1.3483 1.3516 1.3918 1.0812 1.395 1.0838 1.3958 1.0849 1.391 1.0839 1.0822 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 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 A81 A82 A83 A84 A85 4 4 4 4 11 11 11 11 13 13 17 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 1 5 17 1 1 21 20 20 22 21 21 23 22 22 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 20 1 1 37 36 36 38 37 37 39 38 38 40 39 39 41 36 36 40 1 1 1 1 1 1 1 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 11 13 13 13 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 13 17 20 36 13 17 20 36 20 36 20 36 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 5 9 9 19 21 29 29 22 30 30 23 31 31 24 28 28 25 32 32 26 33 33 27 34 34 28 35 35 27 29 29 28 37 41 41 38 42 42 39 43 43 40 44 44 41 45 45 40 46 46 82.3327 96.0446 88.3709 87.9375 82.1813 99.433 91.986 92.9054 92.7105 91.7455 86.2824 89.1407 124.0203 122.0038 113.9758 114.6768 129.282 111.0988 119.6187 118.0756 120.4062 121.5182 120.804 119.5891 119.6069 117.925 121.648 120.427 129.3321 119.7443 110.9229 113.7448 122.1789 124.0762 114.8949 117.9146 118.2478 123.8319 102.7169 124.5846 113.2341 122.1609 121.514 116.8973 121.5872 118.687 119.9926 121.3202 124.7655 115.9617 119.2727 119.4911 119.1515 121.3575 121.0776 119.8614 119.061 120.9007 119.1779 119.9214 119.1194 121.9532 118.9274 120.1384 122.2361 117.625 119.4379 124.6596 116.3731 118.9647 122.0712 117.5297 120.3981 119.1682 119.1714 121.6602 118.6188 120.668 120.713 119.1645 121.6171 119.2184 122.0102 116.1725 121.8172 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 A86 A87 A88 A89 A90 A91 A92 A93 4 13 20 1 4 13 20 1 1 1 1 17 1 1 1 17 11 17 36 18 11 17 36 18 13 4 4 23 13 4 4 23 -1 -1 -1 -1 -2 -2 -2 -2 164.514 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 178.3773 176.3084 202.7364 180.3768 179.0429 175.0039 104.7147 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 13 17 20 36 4 11 20 36 3 13 17 20 36 4 4 11 11 20 20 36 36 5 9 4 4 11 11 13 13 17 17 21 21 29 29 4 4 11 11 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 9 12 1 1 29 29 1 21 20 20 30 30 21 21 31 31 22 22 28 28 22 22 24 24 23 23 32 32 24 24 33 33 25 25 34 34 26 26 35 35 23 27 1 1 41 41 1 1 37 37 36 36 42 42 37 37 43 43 38 38 44 44 39 39 45 45 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 1 1 1 1 1 20 20 20 20 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 10 10 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 4 4 4 4 18 18 18 18 11 11 11 11 11 13 13 13 13 13 13 13 13 18 18 20 20 20 20 20 20 20 20 36 36 36 36 36 36 36 36 36 36 36 36 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 11 11 21 21 21 21 29 29 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 37 37 37 37 41 41 41 41 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 3 3 3 3 19 19 19 19 10 10 10 10 10 5 9 5 9 5 9 5 9 19 19 21 29 21 29 21 29 21 29 37 41 37 41 37 41 37 41 37 41 37 41 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 1 1 22 30 22 30 28 28 23 31 23 31 24 28 24 28 25 32 25 32 27 29 27 29 26 33 26 33 27 34 27 34 28 35 28 35 23 29 23 29 20 20 38 42 38 42 40 46 40 46 39 43 39 43 40 44 40 44 41 45 41 45 36 46 36 46 -0.21 -179.2528 -93.1657 91.8304 -59.3212 116.4695 -154.9137 19.1678 0.381 0.6118 179.6362 93.0763 -90.7529 0.3364 179.4991 179.9596 -0.8777 88.3253 -92.512 -87.3464 91.8163 -59.5652 109.5417 135.1558 -46.4619 -29.3499 149.0324 52.9127 -128.705 -128.6779 49.7044 -3.0214 178.303 174.8585 -3.8172 -138.0444 42.5439 26.4732 -152.9385 -55.7838 124.8046 125.8753 -53.5364 -179.9351 0.065 0.444 -179.8085 -179.5562 0.1913 179.6 -0.346 -0.129 179.9249 -0.3774 -179.4895 179.3978 0.2857 -0.0486 179.9845 179.8968 -0.0701 0.0837 -179.983 -179.9494 -0.0161 179.7112 0.0575 -0.2229 -179.8766 179.9335 -0.1561 -0.3884 179.522 -179.3584 -0.2491 0.9284 -179.9623 -0.2799 179.8116 177.7926 -1.7849 -0.4514 179.9711 -178.1056 0.3212 0.1112 -179.7063 179.6688 -0.1486 -179.7339 0.303 0.0811 -179.882 -179.9364 0.1092 0.0255 -179.9288 179.8423 -0.4361 -0.123 179.5986 0.0671 -179.9525 -179.9796 0.0009 -0.0637 179.968 179.9557 -0.0126 -0.0348 -179.9307 179.9332 0.0373 0.1269 -179.6073 -179.974 0.2918 0.1308 179.859 -179.9271 -0.3017 -0.5296 179.0958 179.7705 -0.0882 0.3237 -179.5351 0.2901 -179.8531 -179.3248 0.5321 0.1572 -179.9788 -179.6959 0.168 -0.3506 179.7232 179.7855 -0.1407 0.1158 179.9667 -179.9562 -0.1053 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|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. 0.00111 0.00122 0.00340 0.00520 0.00629 0.00705 0.00832 0.00911 0.01253 0.01376 0.01478 0.01499 0.01529 0.01664 0.01728 0.01752 0.01988 0.01992 0.02001 0.02008 0.02184 0.02301 0.02326 0.02371 0.02387 0.02446 0.02475 0.02513 0.02530 0.02590 0.02660 0.02669 0.02743 0.02776 0.02911 0.02928 0.02958 0.03119 0.04393 0.04837 0.05037 0.05828 0.05941 0.06224 0.06752 0.07369 0.07654 0.09571 0.09912 0.10369 0.10419 0.10662 0.10804 0.10949 0.10975 0.11174 0.11373 0.11469 0.11804 0.12121 0.12221 0.12235 0.12332 0.12409 0.12513 0.13072 0.13659 0.15710 0.16250 0.17320 0.17604 0.17746 0.18352 0.19065 0.19194 0.19229 0.19298 0.19487 0.19606 0.20378 0.20563 0.20896 0.21000 0.21596 0.22388 0.22717 0.25129 0.25932 0.26342 0.27304 0.29284 0.29771 0.30072 0.30693 0.34205 0.35940 0.36472 0.36656 0.36668 0.36679 0.36770 0.36865 0.36900 0.36962 0.36985 0.37123 0.37181 0.37307 0.37806 0.38493 0.39128 0.39888 0.40371 0.40913 0.42338 0.42540 0.43150 0.43212 0.44856 0.46645 0.47920 0.48551 0.48912 0.48975 0.49556 0.49801 0.50972 0.51593 0.53281 0.53759 0.72593 0.73286 Angle between quadratic step and forces= 68.07 degrees. 1 2 0.00025080 0.00000004 0.00000002 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3.69037 3.68886 3.53788 3.56510 3.72435 3.74660 2.34910 2.46920 2.84592 2.63438 2.52524 2.64835 2.04773 2.64716 2.04920 2.63520 2.04767 2.84964 2.52723 2.47875 2.34534 2.74888 1.84348 2.57346 2.46240 2.60490 2.03955 2.65771 2.04928 2.68248 2.70848 2.60371 2.05050 2.68990 2.05071 2.60031 2.05038 2.68711 2.04976 2.57064 2.54793 2.55421 2.63011 2.04312 2.63613 2.04808 2.63774 2.05012 2.62859 2.04825 2.04504 1.43698 1.67629 1.54236 1.53480 1.43433 1.73543 1.60546 1.62151 1.61810 1.60126 1.50591 1.55580 2.16456 2.12937 1.98925 2.00149 2.25640 1.93904 2.08774 2.06081 2.10148 2.12089 2.10843 2.08722 2.08753 2.05818 2.12316 2.10185 2.25727 2.08993 1.93597 1.98522 2.13242 2.16554 2.00529 2.05800 2.06381 2.16127 1.79275 2.17441 1.97631 2.13211 2.12082 2.04024 2.12210 2.07148 2.09427 2.11744 2.17757 2.02391 2.08170 2.08551 2.07959 2.11809 2.11320 2.09198 2.07801 2.11011 2.08005 2.09302 2.07903 2.12848 2.07567 2.09681 2.13342 2.05294 2.08459 2.17572 2.03109 2.07633 2.13054 2.05128 2.10134 2.07988 2.07993 2.12337 2.07029 2.10605 2.10684 2.07981 2.12262 2.08075 2.12948 2.02759 2.12611 2.87131 3.11327 3.07716 3.53842 3.14817 3.12489 3.05439 1.82762 -0.00366 -3.12855 -1.62605 1.60274 -1.03535 2.03278 -2.70375 0.33454 0.00665 0.01068 3.13524 1.62449 -1.58394 0.00587 3.13285 3.14089 -0.01532 1.54157 -1.61464 -1.52448 1.60250 -1.03961 1.91186 2.35891 -0.81091 -0.51225 2.60111 0.92350 -2.24633 -2.24585 0.86751 -0.05273 3.11197 3.05186 -0.06662 -2.40933 0.74253 0.46204 -2.66928 -0.97361 2.17825 2.19694 -0.93439 -3.14046 0.00113 0.00775 -3.13825 -3.13385 0.00334 3.13461 -0.00604 -0.00225 3.14028 -0.00659 -3.13268 3.13108 0.00499 -0.00085 3.14132 3.13979 -0.00122 0.00146 -3.14130 -3.14071 -0.00028 3.13655 0.00100 -0.00389 -3.13944 3.14043 -0.00273 -0.00678 3.13325 -3.13039 -0.00435 0.01620 -3.14094 -0.00489 3.13831 3.10307 -0.03115 -0.00788 3.14109 -3.10853 0.00561 0.00194 -3.13647 3.13581 -0.00259 -3.13695 0.00529 0.00142 -3.13953 -3.14048 0.00191 0.00045 -3.14035 3.13884 -0.00761 -0.00215 3.13459 0.00117 -3.14076 -3.14124 0.00001 -0.00111 3.14103 3.14082 -0.00022 -0.00061 -3.14038 3.14043 0.00065 0.00222 -3.13474 -3.14114 0.00509 0.00228 3.13913 -3.14032 -0.00527 -0.00924 3.12581 3.13759 -0.00154 0.00565 -3.13348 0.00506 -3.13903 -3.12981 0.00929 0.00274 -3.14122 -3.13629 0.00293 -0.00612 3.13676 3.13785 -0.00246 0.00202 3.14101 -3.14083 -0.00184 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00000 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 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00020 -0.00013 0.00002 -0.00003 -0.00000 -0.00003 0.00004 -0.00007 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 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 -0.00003 -0.00002 0.00001 -0.00009 0.00002 0.00004 0.00001 0.00009 0.00006 0.00000 -0.00009 0.00002 0.00002 -0.00005 0.00003 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00003 -0.00002 -0.00000 -0.00001 0.00010 -0.00010 -0.00000 -0.00001 -0.00001 0.00002 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00005 -0.00008 0.00053 -0.00000 -0.00003 -0.00007 0.00011 -0.00016 -0.00013 -0.00021 -0.00014 0.00026 0.00022 0.00024 0.00013 -0.00025 -0.00010 -0.00013 -0.00005 -0.00009 0.00006 0.00011 0.00006 0.00011 0.00006 0.00011 0.00015 0.00020 0.00039 0.00033 0.00030 0.00022 0.00032 0.00023 0.00033 0.00025 0.00028 0.00020 0.00031 0.00032 0.00021 0.00022 -0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00020 0.00021 -0.00017 -0.00015 -0.00019 -0.00016 0.00004 0.00004 0.00001 0.00002 0.00004 -0.00002 0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00005 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00002 -0.00009 -0.00004 0.00008 0.00008 -0.00000 0.00004 0.00009 0.00014 0.00000 -0.00007 -0.00003 -0.00003 -0.00008 -0.00008 -0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00000 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 3.69057 3.68873 3.53790 3.56507 3.72435 3.74656 2.34914 2.46913 2.84593 2.63438 2.52523 2.64835 2.04773 2.64716 2.04920 2.63520 2.04767 2.84960 2.52724 2.47880 2.34532 2.74892 1.84348 2.57347 2.46240 2.60490 2.03955 2.65772 2.04928 2.68247 2.70847 2.60371 2.05050 2.68989 2.05071 2.60031 2.05038 2.68710 2.04976 2.57064 2.54792 2.55420 2.63011 2.04312 2.63613 2.04808 2.63774 2.05012 2.62860 2.04825 2.04505 1.43694 1.67627 1.54238 1.53471 1.43435 1.73547 1.60547 1.62159 1.61816 1.60126 1.50583 1.55582 2.16459 2.12931 1.98928 2.00146 2.25639 1.93904 2.08774 2.06081 2.10147 2.12090 2.10842 2.08723 2.08754 2.05818 2.12316 2.10184 2.25727 2.08993 1.93597 1.98521 2.13247 2.16551 2.00531 2.05802 2.06379 2.16127 1.79274 2.17452 1.97620 2.13211 2.12081 2.04024 2.12211 2.07149 2.09427 2.11743 2.17757 2.02391 2.08170 2.08551 2.07959 2.11809 2.11320 2.09197 2.07801 2.11012 2.08005 2.09302 2.07902 2.12848 2.07568 2.09681 2.13341 2.05295 2.08460 2.17569 2.03110 2.07636 2.13053 2.05126 2.10138 2.07987 2.07995 2.12336 2.07031 2.10605 2.10683 2.07981 2.12261 2.08076 2.12946 2.02759 2.12613 2.87129 3.11322 3.07708 3.53894 3.14816 3.12486 3.05432 1.82772 -0.00382 -3.12868 -1.62626 1.60260 -1.03509 2.03299 -2.70352 0.33467 0.00640 0.01057 3.13511 1.62444 -1.58403 0.00593 3.13296 3.14095 -0.01521 1.54163 -1.61453 -1.52433 1.60270 -1.03922 1.91219 2.35921 -0.81070 -0.51194 2.60134 0.92384 -2.24608 -2.24557 0.86770 -0.05243 3.11229 3.05206 -0.06640 -2.40933 0.74255 0.46202 -2.66929 -0.97365 2.17823 2.19696 -0.93435 -3.14026 0.00135 0.00758 -3.13840 -3.13403 0.00318 3.13465 -0.00600 -0.00224 3.14030 -0.00655 -3.13270 3.13114 0.00499 -0.00086 3.14131 3.13978 -0.00124 0.00146 -3.14129 -3.14071 -0.00027 3.13660 0.00102 -0.00386 -3.13943 3.14041 -0.00275 -0.00677 3.13325 -3.13047 -0.00437 0.01611 -3.14098 -0.00481 3.13839 3.10306 -0.03111 -0.00779 3.14122 -3.10852 0.00553 0.00191 -3.13649 3.13573 -0.00267 -3.13695 0.00526 0.00141 -3.13957 -3.14051 0.00189 0.00044 -3.14034 3.13887 -0.00757 -0.00214 3.13461 0.00117 -3.14076 -3.14125 0.00001 -0.00111 3.14104 3.14082 -0.00023 -0.00061 -3.14038 3.14043 0.00065 0.00221 -3.13476 -3.14115 0.00508 0.00229 3.13915 -3.14031 -0.00527 -0.00925 3.12579 3.13758 -0.00153 0.00566 -3.13346 0.00506 -3.13904 -3.12980 0.00929 0.00275 -3.14123 -3.13627 0.00293 -0.00612 3.13676 3.13786 -0.00244 0.00202 3.14100 -3.14083 -0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001056 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.390527e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 36 36 37 37 38 38 39 39 40 40 41 4 11 13 17 20 36 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 19 21 29 22 30 23 31 24 28 25 32 26 33 27 34 28 35 29 37 41 38 42 39 43 40 44 41 45 46 1.9529 1.9521 1.8722 1.8866 1.9708 1.9826 1.2431 1.3066 1.506 1.3941 1.3363 1.4014 1.0836 1.4008 1.0844 1.3945 1.0836 1.508 1.3374 1.3117 1.2411 1.4546 0.9755 1.3618 1.303 1.3785 1.0793 1.4064 1.0844 1.4195 1.4333 1.3778 1.0851 1.4234 1.0852 1.376 1.085 1.422 1.0847 1.3603 1.3483 1.3516 1.3918 1.0812 1.395 1.0838 1.3958 1.0849 1.391 1.0839 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 4 4 4 11 11 11 11 13 13 17 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 1 5 17 1 1 21 20 20 22 21 21 23 22 22 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 20 1 1 37 36 36 38 37 37 39 38 38 40 39 39 41 36 36 40 1 1 1 1 1 1 1 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 11 13 13 13 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 13 17 20 36 13 17 20 36 20 36 20 36 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 5 9 9 19 21 29 29 22 30 30 23 31 31 24 28 28 25 32 32 26 33 33 27 34 34 28 35 35 27 29 29 28 37 41 41 38 42 42 39 43 43 40 44 44 41 45 45 40 46 46 82.3327 96.0446 88.3709 87.9375 82.1813 99.433 91.986 92.9054 92.7105 91.7455 86.2824 89.1407 124.0203 122.0038 113.9758 114.6768 129.282 111.0988 119.6187 118.0756 120.4062 121.5182 120.804 119.5891 119.6069 117.925 121.648 120.427 129.3321 119.7443 110.9229 113.7448 122.1789 124.0762 114.8949 117.9146 118.2478 123.8319 102.7169 124.5846 113.2341 122.1609 121.514 116.8973 121.5872 118.687 119.9926 121.3202 124.7655 115.9617 119.2727 119.4911 119.1515 121.3575 121.0776 119.8614 119.061 120.9007 119.1779 119.9214 119.1194 121.9532 118.9274 120.1384 122.2361 117.625 119.4379 124.6596 116.3731 118.9647 122.0712 117.5297 120.3981 119.1682 119.1714 121.6602 118.6188 120.668 120.713 119.1645 121.6171 119.2184 122.0102 116.1725 121.8172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A86 A87 A88 A89 A90 A91 A92 4 13 20 1 4 13 20 1 1 1 17 1 1 1 11 17 36 18 11 17 36 13 4 4 23 13 4 4 -1 -1 -1 -1 -2 -2 -2 164.514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3773 176.3084 202.7364 180.3768 179.0429 175.0039 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 13 17 20 36 4 11 20 36 3 13 17 20 36 4 4 11 11 20 20 36 36 5 9 4 4 11 11 13 13 17 17 21 21 29 29 4 4 11 11 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 9 12 1 1 29 29 1 21 20 20 30 30 21 21 31 31 22 22 28 28 22 22 24 24 23 23 32 32 24 24 33 33 25 25 34 34 26 26 35 35 23 27 1 1 41 41 1 1 37 37 36 36 42 42 37 37 43 43 38 38 44 44 39 39 45 1 1 1 1 1 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 13 13 1 1 1 1 1 1 1 1 20 20 20 20 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 10 10 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 4 4 4 4 18 18 18 18 11 11 11 11 11 13 13 13 13 13 13 13 13 18 18 20 20 20 20 20 20 20 20 36 36 36 36 36 36 36 36 36 36 36 36 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 11 11 21 21 21 21 29 29 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 37 37 37 37 41 41 41 41 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 3 3 3 3 19 19 19 19 10 10 10 10 10 5 9 5 9 5 9 5 9 19 19 21 29 21 29 21 29 21 29 37 41 37 41 37 41 37 41 37 41 37 41 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 1 1 22 30 22 30 28 28 23 31 23 31 24 28 24 28 25 32 25 32 27 29 27 29 26 33 26 33 27 34 27 34 28 35 28 35 23 29 23 29 20 20 38 42 38 42 40 46 40 46 39 43 39 43 40 44 40 44 41 45 41 45 36 46 36 -0.21 -179.2528 -93.1657 91.8304 -59.3212 116.4695 -154.9137 19.1678 0.381 0.6118 179.6362 93.0763 -90.7529 0.3364 179.4991 179.9596 -0.8777 88.3253 -92.512 -87.3464 91.8163 -59.5652 109.5417 135.1558 -46.4619 -29.3499 149.0324 52.9127 -128.705 -128.6779 49.7044 -3.0214 178.303 174.8585 -3.8172 -138.0444 42.5439 26.4732 -152.9385 -55.7838 124.8046 125.8753 -53.5364 -179.9351 0.065 0.444 -179.8085 -179.5562 0.1913 179.6 -0.346 -0.129 179.9249 -0.3774 -179.4895 179.3978 0.2857 -0.0486 179.9845 179.8968 -0.0701 0.0837 -179.983 -179.9494 -0.0161 179.7112 0.0575 -0.2229 -179.8766 179.9335 -0.1561 -0.3884 179.522 -179.3584 -0.2491 0.9284 -179.9623 -0.2799 179.8116 177.7926 -1.7849 -0.4514 179.9711 -178.1056 0.3212 0.1112 -179.7063 179.6688 -0.1486 -179.7339 0.303 0.0811 -179.882 -179.9364 0.1092 0.0255 -179.9288 179.8423 -0.4361 -0.123 179.5986 0.0671 -179.9525 -179.9796 0.0009 -0.0637 179.968 179.9557 -0.0126 -0.0348 -179.9307 179.9332 0.0373 0.1269 -179.6073 -179.974 0.2918 0.1308 179.859 -179.9271 -0.3017 -0.5296 179.0958 179.7705 -0.0882 0.3237 -179.5351 0.2901 -179.8531 -179.3248 0.5321 0.1572 -179.9788 -179.6959 0.168 -0.3506 179.7232 179.7855 -0.1407 0.1158 179.9667 -179.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.975574 0.000000 2.766159 1.243092 0.000000 1.952858 2.251694 1.306645 0.000000 2.762812 2.407825 1.505994 2.361054 0.000000 4.078621 3.047546 2.621045 3.700028 1.394055 0.000000 4.587197 4.429084 3.848828 4.737423 2.397166 1.401448 0.000000 4.083869 5.136887 4.264148 4.812528 2.775030 2.436601 1.400815 0.000000 2.768303 4.726749 3.634554 3.838189 2.358851 2.771705 2.395102 1.394488 0.000000 2.772511 5.836241 4.636776 4.436846 3.634118 4.262264 3.849332 2.623770 1.507965 0.000000 1.952062 5.672952 4.429934 3.869295 3.832006 4.806949 4.737071 3.704240 2.363776 1.311696 0.000000 3.979288 7.012366 5.835531 5.677907 4.727074 5.137372 4.432903 3.052910 2.409922 1.241102 2.255026 0.000000 1.872166 3.506347 2.345759 2.518545 1.336298 2.360178 2.715093 2.362965 1.337354 2.345811 2.514203 3.506029 0.000000 4.917610 2.867019 2.905217 4.157854 2.155626 1.083611 2.173948 3.425588 3.855115 5.342441 5.835607 6.216583 3.342089 0.000000 5.671579 5.162617 4.758834 5.743582 3.383111 2.154240 1.084388 2.153862 3.381771 4.760611 5.744775 5.168983 3.799480 2.503447 0.000000 4.923767 6.216023 5.344252 5.841536 3.858381 3.426498 2.174698 1.083582 2.156213 2.908302 4.164224 2.874517 3.344595 4.335381 2.505190 0.000000 1.886568 5.104529 4.081428 2.854592 4.526138 5.893973 6.473107 5.922168 4.560277 4.150072 2.928622 5.183225 3.758227 6.644397 7.557442 6.687006 0.000000 2.771784 6.340296 5.264698 4.112937 5.488897 6.786813 7.161238 6.397535 5.014759 4.230420 2.946981 5.029601 4.517231 7.628644 8.230457 7.002775 1.454646 0.000000 3.096893 6.321938 5.316044 4.183921 5.626140 6.913217 7.347738 6.661496 5.323080 4.661550 3.468633 5.480940 4.760396 7.703570 8.404018 7.296698 1.921564 0.975528 0.000000 1.970840 4.424797 3.393261 2.734780 3.441956 4.599366 5.088323 4.642403 3.495421 3.487786 2.821598 4.531566 2.781761 5.355870 6.103769 5.419541 2.638407 3.739369 4.402723 0.000000 2.964062 5.307275 4.301869 3.924052 3.951357 4.820120 4.998895 4.405684 3.449160 3.332545 3.025627 4.117543 3.201221 5.634965 5.915343 4.992879 3.783076 4.619148 5.383173 1.361815 0.000000 4.251006 6.120311 5.279650 4.944937 5.045417 5.788822 5.973537 5.485188 4.703733 4.603647 4.334608 5.227732 4.480768 6.484027 6.784326 5.993861 4.791122 5.654455 6.481325 2.391053 1.378455 0.000000 4.732939 6.152900 5.482404 5.032721 5.617704 6.469209 6.901172 6.583043 5.742689 5.717665 5.237053 6.465924 5.244691 7.024340 7.731035 7.207916 4.901208 5.925547 6.726793 2.766351 2.395684 1.406399 0.000000 6.145293 7.265550 6.728125 6.329589 6.906905 7.661628 8.081779 7.820113 7.075302 7.049822 6.606162 7.710500 6.617320 8.129426 8.832647 8.391498 6.193009 7.183683 8.003993 4.182862 3.731284 2.503941 1.419506 0.000000 6.832759 7.593973 7.209020 6.742775 7.640372 8.462512 9.048648 8.891700 8.097156 8.116969 7.546238 8.869244 7.471615 8.827721 9.817480 9.546726 6.633589 7.692587 8.455115 4.953032 4.807809 3.735358 2.416414 1.377823 0.000000 6.391455 6.933416 6.631975 6.050284 7.318896 8.272083 9.035281 8.949184 8.051947 8.120075 7.402929 9.012036 7.231743 8.586776 9.871858 9.717954 5.984172 7.129960 7.791577 4.711033 4.964241 4.214367 2.811451 2.439125 1.423432 0.000000 5.108404 5.798637 5.414123 4.729167 6.171919 7.233823 8.051065 7.948869 6.970211 7.055343 6.272259 8.032656 6.060676 7.596296 8.952177 8.774027 4.687692 5.910333 6.520606 3.579169 4.117787 3.722182 2.474424 2.841322 2.435439 1.376024 0.000000 4.065633 5.311103 4.693204 4.051136 5.170693 6.218592 6.886092 6.663468 5.680376 5.723712 5.027824 6.663461 4.896202 6.719188 7.803186 7.437281 3.970282 5.168076 5.864558 2.300169 2.696708 2.407711 1.433265 2.461480 2.799076 2.412413 1.421958 0.000000 2.758317 4.419951 3.628774 2.815305 4.146076 5.346196 6.059154 5.798967 4.696790 4.758374 3.970014 5.816128 3.788624 5.925685 7.053719 6.638206 2.764751 4.068636 4.684515 1.303048 2.332726 2.776904 2.446366 3.721033 4.158869 3.634057 2.380392 1.360323 0.000000 3.041508 5.621298 4.538237 4.296778 3.841970 4.550360 4.444702 3.631830 2.733319 2.488043 2.526433 3.130438 2.897242 5.478241 5.330189 4.077028 4.149902 4.753925 5.482533 2.085481 1.079283 2.150242 3.390366 4.642201 5.804003 6.034147 5.193206 3.773520 3.276760 0.000000 5.101524 6.959188 6.127276 5.904862 5.701271 6.260531 6.240408 5.686107 5.083620 4.929927 4.870842 5.328041 5.108579 6.966710 6.941476 6.024952 5.735193 6.469375 7.324125 3.367514 2.137905 1.084432 2.177051 2.789856 4.153066 4.912113 4.637020 3.413742 3.860260 2.485955 0.000000 6.813589 8.020118 7.454603 7.143998 7.454905 8.082512 8.347873 8.034777 7.403326 7.338529 7.033879 7.854314 7.118947 8.572351 9.021161 8.490024 6.987257 7.885200 8.745893 4.848411 4.121185 2.757860 2.166333 1.085080 2.152154 3.430998 3.926392 3.441989 4.604766 4.867199 2.603039 0.000000 7.913982 8.559469 8.233410 7.804641 8.656239 9.419116 9.982173 9.845405 9.102586 9.117252 8.576847 9.818529 8.514073 9.744260 10.704457 10.465059 7.690337 8.715994 9.489402 6.021752 5.795851 4.632167 3.403881 2.136575 1.085187 2.168968 3.405080 3.884024 5.243506 6.753265 4.879740 2.482833 0.000000 7.242399 7.519064 7.339176 6.743068 8.157082 9.118729 9.960076 9.934719 9.031475 9.121112 8.355548 10.041518 8.144327 9.360787 10.790241 10.735084 6.697559 7.837714 8.441397 5.672596 6.020397 5.299381 3.896174 3.408925 2.170097 1.085015 2.135452 3.401740 4.512614 7.095101 5.982548 4.312906 2.479521 0.000000 5.069548 5.514395 5.225294 4.438841 6.201993 7.342662 8.283278 8.241853 7.212018 7.334414 6.458697 8.391380 6.169744 7.650697 9.215040 9.134019 4.451322 5.711809 6.191408 3.891141 4.714812 4.572664 3.449640 3.925881 3.431493 2.156336 1.084688 2.165782 2.590057 5.754487 5.558206 5.010917 4.315029 2.491367 0.000000 1.982614 4.401770 3.372854 2.732349 3.413047 4.556442 5.041362 4.602014 3.470565 3.490388 2.851955 4.535846 2.768011 5.310516 6.052357 5.379022 2.716193 2.956832 2.645908 3.947648 4.899791 6.219523 6.698200 8.102560 8.712583 8.130483 6.786684 5.916877 4.563394 4.779888 7.025225 8.793300 9.797490 8.882333 6.525626 0.000000 2.964649 5.308352 4.302983 3.928805 3.948121 4.804148 4.973284 4.378353 3.434538 3.334556 3.045149 4.120556 3.205264 5.618706 5.885417 4.960642 3.826836 3.677668 3.321586 4.889812 5.604361 6.974769 7.647071 9.065256 9.793149 9.317254 8.000082 7.024668 5.700062 5.235804 7.648928 9.658908 10.873283 10.117637 7.811145 1.348305 0.000000 4.269917 6.094919 5.261931 4.950210 5.015226 5.728853 5.900998 5.424196 4.675320 4.615903 4.382681 5.242567 4.473507 6.416819 6.698459 5.926907 4.885231 4.570404 3.974858 6.226970 6.990983 8.358485 8.990448 10.405996 11.080643 10.525010 9.181316 8.292963 6.947141 6.622977 9.040682 11.027645 12.164209 11.270956 8.891243 2.397462 1.391794 0.000000 4.768197 6.082643 5.432333 5.031837 5.549448 6.355064 6.778456 6.489710 5.697950 5.735379 5.308078 6.488192 5.218844 6.891765 7.586315 7.111271 5.054891 4.825378 4.037829 6.723296 7.680133 9.007252 9.454122 10.845342 11.367264 10.650599 9.278977 8.574475 7.215890 7.479655 9.795511 11.568383 12.449200 11.290482 8.831676 2.788615 2.403240 1.394980 0.000000 4.189910 5.273347 4.692609 4.116861 5.159182 6.156591 6.823669 6.639184 5.708725 5.816532 5.178971 6.755940 4.940249 6.629234 7.716131 7.411150 4.225416 4.259036 3.456105 6.034985 7.152088 8.404509 8.666635 10.016244 10.408081 9.582445 8.207135 7.649241 6.311161 7.144764 9.289335 10.821213 11.479115 10.148993 7.665387 2.398943 2.741903 2.399921 1.395834 0.000000 2.852793 4.370660 3.606541 2.847220 4.121911 5.289656 6.007241 5.775818 4.710665 4.823366 4.082258 5.881067 3.811149 5.849878 6.987321 6.616700 2.972582 3.299458 2.705557 4.651606 5.798887 7.029072 7.276721 8.630287 9.050819 8.274049 6.899142 6.277956 4.932408 5.863849 7.933292 9.430889 10.126722 8.893430 6.430905 1.351627 2.325919 2.741887 2.403239 1.390992 0.000000 3.050498 5.687153 4.598479 4.337249 3.910074 4.618545 4.500136 3.668230 2.767320 2.489298 2.518543 3.118805 2.955619 5.549670 5.383374 4.096724 4.157935 3.954388 3.826880 4.780077 5.242065 6.615103 7.459450 8.869621 9.726361 9.404917 8.146805 7.034143 5.780721 4.690046 7.163844 9.356159 10.789985 10.280619 8.100266 2.081929 1.081172 2.151480 3.388644 3.822780 3.293613 0.000000 5.104718 6.945943 6.115838 5.909201 5.674315 6.205595 6.165273 5.613400 5.041711 4.918661 4.892320 5.316156 5.094726 6.909133 6.852825 5.940137 5.805528 5.362935 4.813589 7.015817 7.644137 9.020695 9.762443 11.180459 11.930501 11.447940 10.122088 9.164422 7.837977 7.149947 9.616439 11.737309 13.009510 12.229932 9.885513 3.363294 2.140604 1.083796 2.169721 3.397447 3.824731 2.467195 0.000000 5.852697 6.931258 6.384075 6.038518 6.514057 7.225086 7.623186 7.378684 6.678474 6.719344 6.338488 7.393696 6.248514 7.692768 8.358418 7.947891 6.069187 5.758339 4.913269 7.805701 8.763160 10.091922 10.531093 11.918339 12.416237 11.664516 10.290172 9.628706 8.272294 8.545200 10.875716 12.649736 13.496076 12.271470 9.797378 3.873487 3.393399 2.160268 1.084875 2.161511 3.393571 4.296753 2.517221 0.000000 4.984775 5.607103 5.216152 4.617891 5.902539 6.903980 7.690797 7.609088 6.688887 6.837182 6.135838 7.807336 5.819946 7.261407 8.565612 8.421714 4.784701 4.880719 4.029730 6.707975 7.908765 9.098307 9.221313 10.521292 10.786366 9.846928 8.484323 8.095143 6.802212 8.004115 10.034884 11.387259 11.837101 10.311897 7.823494 3.365740 3.824869 3.397139 2.170125 1.083889 2.140465 4.905339 4.319677 2.518157 0.000000 2.826718 3.995295 3.337091 2.361495 4.194237 5.463560 6.345983 6.208851 5.099439 5.261637 4.401373 6.399564 4.016501 5.941019 7.350713 7.124453 2.608395 3.294164 2.825996 4.307089 5.580685 6.690528 6.739390 8.032142 8.319772 7.439051 6.065599 5.607916 4.313310 5.843907 7.670356 8.905493 9.379822 7.986972 5.501942 2.070838 3.284217 3.823108 3.398797 2.166388 1.082191 4.147658 4.905194 4.310915 2.490765 0.000000 C20H15CoN4O6 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 0 0 451.17039999999986 AuxInfo=1/1/N:25,26,24,27,22,21,23,28,20,29;7,6,8,5,9,3,10,13,2,4,11,12;39,38,40,37,41,36;1;17,18/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:46CoO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s23s27;s20s28;s21;s22;s24;s25;s26;s27;s1;s36;s37;s38;s39;s36s40;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327517 0.1123775 0.1030352 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= 17020 NPrTT= 94561 LenC2= 13938 LenP2D= 44237. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 564 RedAO= T EigKep= 3.75D-05 NBF= 564 NBsUse= 564 1.00D-06 EigRej= -1.00D+00 NBFU= 564 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= 582 586 586 586 586 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1586.69416217559 -1586.69416218 1 -0.0000 1.517972924337e+03 -1.069912020960e+04 4.099899913391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1110739 IEndB= 1110739 NGot= 13421772800 MDV= 13421025686 LenX= 13421025686 LenY= 13420666286 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. -0.0000 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 13421771208 using IRadAn= 2. 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= 700000000 NMat= 141 IRICut= 352 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= 1 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.03D-13 1.00D-09 XBig12= 1.14D+03 9.90D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.03D-13 1.00D-09 XBig12= 2.25D+02 1.66D+00. 138 vectors produced by pass 2 Test12= 1.03D-13 1.00D-09 XBig12= 3.25D+00 1.49D-01. 138 vectors produced by pass 3 Test12= 1.03D-13 1.00D-09 XBig12= 1.93D-02 1.18D-02. 138 vectors produced by pass 4 Test12= 1.03D-13 1.00D-09 XBig12= 4.18D-05 3.90D-04. 121 vectors produced by pass 5 Test12= 1.03D-13 1.00D-09 XBig12= 4.93D-08 1.30D-05. 31 vectors produced by pass 6 Test12= 1.03D-13 1.00D-09 XBig12= 3.85D-11 3.88D-07. 3 vectors produced by pass 7 Test12= 1.03D-13 1.00D-09 XBig12= 6.12D-14 1.52D-08. 3 vectors produced by pass 8 Test12= 1.03D-13 1.00D-09 XBig12= 2.01D-15 4.35D-09. 3 vectors produced by pass 9 Test12= 1.03D-13 1.00D-09 XBig12= 2.21D-15 3.91D-09. 3 vectors produced by pass 10 Test12= 1.03D-13 1.00D-09 XBig12= 1.03D-15 2.11D-09. 3 vectors produced by pass 11 Test12= 1.03D-13 1.00D-09 XBig12= 8.30D-16 2.08D-09. 3 vectors produced by pass 12 Test12= 1.03D-13 1.00D-09 XBig12= 1.16D-15 2.09D-09. 2 vectors produced by pass 13 Test12= 1.03D-13 1.00D-09 XBig12= 5.25D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 862 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 484.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 110 111 112 113 114 115 116 117 118 119 O O O O O V V V V V -0.259922 -0.256207 -0.240824 -0.236216 -0.225671 -0.107478 -0.102576 -0.092361 -0.087451 -0.084206 5.564128 5.339315 1.404829 2.887825 4.191510 7.151295 1.781048 1.973875 1.645159 6.771669 beta 110 111 112 113 114 115 116 117 118 119 O O O O O V V V V V -0.259922 -0.256207 -0.240824 -0.236216 -0.225671 -0.107478 -0.102576 -0.092361 -0.087451 -0.084206 5.564128 5.339315 1.404829 2.887825 4.191510 7.151295 1.781048 1.973875 1.645159 6.771669 1.517972924337D+03 538.475 38.411 494.412 -32.654 -57.608 419.438 591.745 54.042 584.806 -44.228 -88.799 497.894 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 Co O C O C C C C C C O O N H H H O O H N C C C C C C C C N H H H H H H N C C C C C H H H H H 59 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 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