Gaussian 09 GINC-N334 CRAIGMI /home/michael/molsimp_comfiles/Co_3a1_27_VAC/Co_3a1_27_VAC.com auto generated ES64L-G09RevE.01 28-Apr-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 123 123 C1[X(C20H14CoN4O4)] C1[X(C20H14CoN4O4)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) 419.17159999999984 0 4 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:43CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/84133/Gau-64787.inp" -scrdir="/localscratch/84133/" chk=Co_3a1_27_VAC_HS.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/19=2,28=1,40=-1/1,7 99/9=1/99 /home/michael/molsimp_comfiles/Co_3a1_27_VAC/Co_3a1_27_VAC.com auto ge 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 59 16 12 16 12 12 12 12 12 12 16 16 14 1 1 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 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 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 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 33 33 34 34 35 35 36 36 37 37 38 4 11 13 17 33 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 26 19 27 20 28 21 25 22 29 23 30 24 31 25 32 26 34 38 35 39 36 40 37 41 38 42 43 1.9501 1.9421 2.1 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 1.376 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 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 4 4 4 11 11 11 13 13 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 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 17 1 1 34 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 13 17 33 13 17 33 17 33 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 18 26 26 19 27 27 20 28 28 21 25 25 22 29 29 23 30 30 24 31 31 25 32 32 24 26 26 25 34 38 38 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 84.5492 88.3081 91.6919 91.6638 91.6988 88.3012 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 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 A81 A82 A83 A84 4 17 4 17 1 1 1 1 11 33 11 33 13 4 13 4 -1 -1 -2 -2 176.213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 17 33 3 13 17 33 4 4 11 11 17 17 33 33 4 4 11 11 13 13 18 18 26 26 4 4 11 11 13 13 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 26 26 1 18 17 17 27 27 18 18 28 28 19 19 25 25 19 19 21 21 20 20 29 29 21 21 30 30 22 22 31 31 23 23 32 32 20 24 1 1 38 38 1 1 34 34 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 42 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 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 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 4 4 4 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 33 33 33 33 33 33 33 33 33 33 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 18 18 18 18 26 26 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 3 3 3 10 10 10 10 5 9 5 9 5 9 5 9 18 26 18 26 18 26 34 38 34 38 34 38 34 38 34 38 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 19 27 19 27 25 25 20 28 20 28 21 25 21 25 22 29 22 29 24 26 24 26 23 30 23 30 24 31 24 31 25 32 25 32 20 26 20 26 17 17 35 39 35 39 37 43 37 43 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 43 25.2053 -64.9562 115.0438 17.4325 -7.5716 82.4778 -97.5222 -35.741 -153.2996 144.259 26.7004 52.5594 -64.9992 -127.4406 115.0008 158.3841 -26.9961 -17.8272 156.7925 73.8373 -111.5429 -17.135 162.9429 157.4847 -22.4373 -175.5191 4.5588 0.6922 -179.2298 -90.9724 89.1056 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 3.00e-01 1.00e-07 1.00e-06 258 258 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= 14706 NPrTT= 82371 LenC2= 12071 LenP2D= 39216. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 523 RedAO= T EigKep= 4.01D-05 NBF= 523 NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00163 0.00437 0.00507 0.00799 0.01014 0.01348 0.01484 0.01578 0.01771 0.01796 0.01876 0.01998 0.02003 0.02052 0.02073 0.02076 0.02076 0.02079 0.02081 0.02088 0.02098 0.02107 0.02114 0.02115 0.02127 0.02133 0.02149 0.02160 0.02184 0.02197 0.02206 0.02221 0.02280 0.02325 0.02447 0.03634 0.04891 0.05232 0.06090 0.06632 0.07263 0.08549 0.11046 0.12372 0.13375 0.15185 0.15932 0.15977 0.15995 0.16000 0.16000 0.16002 0.16002 0.16007 0.16011 0.16026 0.16036 0.16081 0.16405 0.16739 0.17825 0.20091 0.21572 0.22000 0.22006 0.22224 0.22363 0.22398 0.22700 0.23494 0.23659 0.23784 0.24321 0.24507 0.24793 0.24976 0.25295 0.25714 0.26742 0.30545 0.31779 0.35472 0.35489 0.35624 0.35663 0.35669 0.35682 0.35710 0.35726 0.35738 0.35816 0.35848 0.36464 0.36693 0.37326 0.38748 0.40519 0.41066 0.41769 0.42129 0.43936 0.44071 0.44413 0.44760 0.45399 0.45453 0.45706 0.46080 0.46121 0.46373 0.47101 0.47239 0.49077 0.49696 0.50380 0.50952 0.52089 0.52660 0.55233 0.68714 0.93256 0.94766 RFO step: Lambda=-4.92518516D-10. 1 2 0.00011543 0.00000001 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 4.18385 4.08803 3.91929 4.04703 4.07963 2.37586 2.43021 2.86365 2.63899 2.53111 2.64338 2.04786 2.64277 2.05020 2.63848 2.04788 2.86177 2.53140 2.43454 2.37323 2.57134 2.48400 2.60698 2.04625 2.66059 2.04996 2.68474 2.70885 2.60348 2.05100 2.69010 2.05090 2.59994 2.05057 2.68735 2.05047 2.57425 2.55100 2.55156 2.63091 2.04920 2.63911 2.04885 2.63914 2.05071 2.63144 2.04883 2.04891 1.30229 1.55946 1.61354 1.31978 1.55693 1.73499 1.90979 1.56779 2.19113 2.08003 2.01190 2.01810 2.19341 1.98137 2.10813 2.06521 2.09922 2.11873 2.09470 2.09420 2.09422 2.06381 2.11945 2.09991 2.19226 2.10990 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1.56779 2.19113 2.08003 2.01190 2.01811 2.19342 1.98136 2.10813 2.06520 2.09922 2.11873 2.09470 2.09420 2.09422 2.06381 2.11945 2.09991 2.19225 2.10989 1.98077 2.01128 2.08307 2.18873 2.03228 2.08872 2.06948 2.12428 2.18244 1.97583 2.12492 2.13100 2.00942 2.14276 2.06532 2.10483 2.11304 2.17484 2.02850 2.07985 2.08810 2.07829 2.11679 2.11226 2.09251 2.07842 2.10830 2.08079 2.09410 2.08257 2.12689 2.07372 2.09529 2.13464 2.05325 2.08197 2.11520 2.09677 2.06784 2.13818 2.02722 2.11779 2.07448 2.08910 2.11961 2.07360 2.10472 2.10486 2.07477 2.11933 2.08908 2.13750 2.02620 2.11947 2.62206 3.17296 3.35713 2.80095 -0.18155 -2.10787 1.37436 -0.05508 0.12603 2.05112 -1.39910 0.14214 -3.03880 3.06820 -0.11275 1.60320 -1.57775 -1.47379 1.62845 1.93357 -1.21115 -0.64705 2.49142 0.65212 -2.49260 -0.66703 2.56950 2.37968 -0.66697 -2.57490 0.47718 0.04276 3.09484 -1.27300 1.77908 -2.96860 0.19027 -0.08265 3.08430 3.04285 -0.07339 -3.10399 0.02905 0.01054 -3.13960 -0.09246 3.08976 3.07311 -0.02786 0.00935 3.13895 -3.12360 0.00600 -0.01247 3.12295 3.14112 -0.00665 3.11116 -0.00408 -0.02432 -3.13957 -3.09251 0.03441 0.02443 -3.13183 -3.07684 0.02456 0.08811 -3.09368 -0.11908 3.03820 -3.14091 0.00098 0.00405 -3.13724 -3.13663 0.00196 -0.00703 3.13657 3.13423 -0.00535 -3.13806 0.00408 0.00151 -3.13953 -3.14033 0.00098 0.00070 -3.14117 3.13989 0.00165 -0.00119 -3.13943 0.00026 3.14099 -3.14104 -0.00031 -0.00076 3.13989 -3.14150 -0.00085 0.00026 3.14075 -3.14038 0.00011 0.00071 3.13910 -3.13982 -0.00142 -0.00477 3.14010 3.05024 -0.09000 -0.00329 3.13965 -3.05192 0.08360 0.00257 3.13809 0.00015 -3.13917 3.14032 0.00100 0.00371 -3.13775 -3.14020 0.00153 -0.00438 3.14058 3.13709 -0.00114 0.00126 -3.13393 3.13955 0.00436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000676 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.608971e-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 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 33 33 34 34 35 35 36 36 37 37 38 4 11 13 17 33 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 26 19 27 20 28 21 25 22 29 23 30 24 31 25 32 26 34 38 35 39 36 40 37 41 38 42 43 2.214 2.1633 2.074 2.1416 2.1588 1.2573 1.286 1.5154 1.3965 1.3394 1.3988 1.0837 1.3985 1.0849 1.3962 1.0837 1.5144 1.3396 1.2883 1.2559 1.3607 1.3145 1.3796 1.0828 1.4079 1.0848 1.4207 1.4335 1.3777 1.0853 1.4235 1.0853 1.3758 1.0851 1.4221 1.0851 1.3622 1.3499 1.3502 1.3922 1.0844 1.3966 1.0842 1.3966 1.0852 1.3925 1.0842 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 11 11 11 13 13 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 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 17 1 1 34 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 13 17 33 13 17 33 17 33 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 18 26 26 19 27 27 20 28 28 21 25 25 22 29 29 23 30 30 24 31 31 25 32 32 24 26 26 25 34 38 38 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 74.6155 89.3505 92.449 75.6177 89.2054 99.4076 109.4228 89.8278 125.5424 119.1769 115.2736 115.6285 125.6732 113.5239 120.7869 118.3275 120.2762 121.3944 120.0174 119.989 119.99 118.2478 121.4353 120.316 125.607 120.8881 113.4898 115.2374 119.3513 125.4053 116.442 119.6752 118.5727 121.7123 125.0465 113.2045 121.7488 122.0973 115.1316 122.7711 118.3339 120.5978 121.0681 124.609 116.2245 119.1665 119.6393 119.0776 121.2831 121.0235 119.892 119.0845 120.7965 119.2204 119.9832 119.3227 121.862 118.8153 120.0515 122.3058 117.6424 119.2883 121.1942 120.1336 118.4785 122.5087 116.1509 121.3404 118.8586 119.6968 121.4445 118.8085 120.5917 120.5998 118.8753 121.4289 119.6955 122.4696 116.0931 121.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 A82 A83 4 17 4 1 1 1 11 33 11 13 4 13 -1 -1 -2 150.2332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7995 192.3473 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 13 17 33 3 13 17 33 4 4 11 11 17 17 33 33 4 4 11 11 13 13 18 18 26 26 4 4 11 11 13 13 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 26 26 1 18 17 17 27 27 18 18 28 28 19 19 25 25 19 19 21 21 20 20 29 29 21 21 30 30 22 22 31 31 23 23 32 32 20 24 1 1 38 38 1 1 34 34 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 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 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 4 4 4 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 33 33 33 33 33 33 33 33 33 33 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 18 18 18 18 26 26 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 3 3 3 10 10 10 10 5 9 5 9 5 9 5 9 18 26 18 26 18 26 34 38 34 38 34 38 34 38 34 38 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 19 27 19 27 25 25 20 28 20 28 21 25 21 25 22 29 22 29 24 26 24 26 23 30 23 30 24 31 24 31 25 32 25 32 20 26 20 26 17 17 35 39 35 39 37 43 37 43 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 -10.4015 -120.7687 78.7454 -3.1604 7.2156 117.5124 -80.169 8.1445 -174.1101 175.7972 -6.4574 91.8588 -90.3959 -84.443 93.3023 110.7847 -69.3989 -37.0745 142.7419 37.3627 -142.8209 -38.2046 147.2283 136.354 -38.2131 -147.5182 27.3483 2.4629 177.3294 -72.9248 101.9416 -170.0896 10.9002 -4.7339 176.7189 174.3437 -4.2035 -177.845 1.6652 0.6044 -179.8855 -5.2985 177.0291 176.0753 -1.5971 0.5361 179.8489 -178.9684 0.3445 -0.715 178.9311 179.9722 -0.3817 178.2565 -0.234 -1.3937 -179.8842 -177.1936 1.9659 1.394 -179.4465 -176.2892 1.408 5.0489 -177.2539 -6.8153 174.0836 -179.9665 0.0505 0.232 -179.7511 -179.711 0.1123 -0.4029 179.7121 179.5788 -0.3061 -179.7974 0.2339 0.087 -179.8818 -179.9275 0.0562 0.0404 -179.9759 179.9023 0.0939 -0.0683 -179.8767 0.0146 179.9657 -179.9687 -0.0176 -0.0434 179.9024 -179.9949 -0.0491 0.0149 179.9517 -179.9305 0.0063 0.0405 179.8577 -179.8982 -0.0811 -0.273 179.9142 174.7606 -5.1625 -0.1886 179.8883 -174.8567 4.7947 0.1478 179.7992 0.0081 -179.8615 179.9273 0.0576 0.2127 -179.78 -179.92 0.0874 -0.2506 179.9421 179.742 -0.0653 0.0719 -179.5612 179.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 28 29 30 31 32 39 40 41 42 43 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 34 35 36 37 38 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 26 33 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 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 405 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 43 43 43 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 0 419.17159999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:43CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/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 0.000000 3.750341 5.000589 4.180477 4.694805 2.733395 2.409271 1.403107 0.000000 2.553162 4.614936 3.559945 3.769264 2.301569 2.751375 2.420127 1.411014 0.000000 2.646912 5.722261 4.578953 4.397813 3.597419 4.193446 3.782047 2.530523 1.493329 0.000000 1.942110 5.590943 4.438080 3.890094 3.891276 4.739262 4.641353 3.588324 2.417940 1.385704 0.000000 3.830837 6.848794 5.738558 5.607274 4.642836 5.009768 4.294741 2.904856 2.371585 1.220793 2.255670 0.000000 2.100000 3.551280 2.436304 2.726702 1.347042 2.382901 2.745585 2.374765 1.353256 2.470222 2.901487 3.554622 0.000000 4.565373 2.739919 2.834098 4.001466 2.175326 1.082423 2.155694 3.382748 3.820780 5.238020 5.691714 6.049749 3.369975 0.000000 5.287090 5.030306 4.692874 5.602757 3.390011 2.159301 1.082237 2.160114 3.405883 4.661730 5.568071 4.991377 3.827115 2.488141 0.000000 4.528186 6.035110 5.227937 5.672107 3.807409 3.379420 2.150946 1.082767 2.183305 2.782132 3.946769 2.684553 3.365144 4.258482 2.476805 0.000000 2.100000 3.736105 3.002297 2.823315 2.809956 3.263427 3.608403 3.398210 2.920513 3.310828 2.902346 4.218201 2.969848 3.809838 4.368415 4.027035 0.000000 3.087543 4.859248 4.159100 4.140202 3.558041 3.602563 3.422839 3.014772 2.951700 3.165992 3.068782 3.715377 3.550888 4.197873 3.972590 3.293207 1.376007 0.000000 4.389525 5.468104 5.025914 5.150682 4.488460 4.175671 3.914553 3.814410 4.134654 4.444707 4.416498 4.807891 4.737708 4.500536 4.124164 3.904775 2.411398 1.385320 0.000000 4.881282 5.159200 5.003232 5.164867 4.810706 4.467422 4.553194 4.787237 5.061067 5.534785 5.346610 6.057583 5.365056 4.491289 4.703249 5.051173 2.783589 2.387624 1.383200 0.000000 6.281964 6.218304 6.231034 6.469923 6.048211 5.512895 5.514491 5.873757 6.331268 6.817423 6.684947 7.224803 6.681914 5.359527 5.425686 6.008002 4.184825 3.677692 2.420097 1.401392 0.000000 7.045621 6.418930 6.661842 6.902391 6.743615 6.240947 6.474869 6.992442 7.381648 7.945136 7.706123 8.460874 7.539139 5.892475 6.384326 7.240643 5.014453 4.803415 3.685861 2.416569 1.393922 0.000000 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2.48402 2.48937 2.49660 2.50178 2.51725 2.52663 2.54385 2.54947 2.55594 2.56223 2.57160 2.57684 2.58170 2.59208 2.60645 2.61007 2.61962 2.62473 2.63158 2.63766 2.64838 2.65707 2.66358 2.67458 2.68314 2.68998 2.70798 2.70970 2.72248 2.74577 2.75094 2.75915 2.76684 2.77075 2.78170 2.79113 2.80532 2.80813 2.82889 2.84396 2.86192 2.87854 2.89218 2.94552 2.99072 3.00017 3.01765 3.03209 3.04810 3.06278 3.10289 3.11191 3.12014 3.13044 3.16439 3.17652 3.19944 3.20872 3.21132 3.25341 3.25656 3.29422 3.29971 3.31394 3.31954 3.32332 3.35822 3.36884 3.42012 3.44147 3.45835 3.50964 3.53509 3.57830 3.78694 3.82299 3.92188 3.96513 6.77052 6.77512 6.78959 6.80920 6.81070 6.82810 6.84841 26.59814 4-A. -5.5853 3.1938 -0.1673 6.4361 -79.3887 -191.8231 -173.6524 -26.6259 2.2342 21.5768 68.8994 -43.5350 -25.3644 -26.6259 2.2342 21.5768 -8.8313 -40.0349 2.0800 -44.1609 -63.2354 -61.4795 -3.1969 28.9061 -6.4600 -19.0750 -6445.2265 -3020.8361 -1545.2356 -101.9358 24.2711 -261.7125 183.7670 -91.9578 88.2359 -1756.3020 -1963.0449 -766.2185 -19.4950 72.2564 -58.4164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.17159999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:43CoO1C3O1C3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.231091 0.000000 3.003109 1.257251 0.000000 2.213999 2.261474 1.286012 0.000000 2.974235 2.394714 1.515376 2.369437 0.000000 4.300287 2.944349 2.591283 3.681383 1.396494 0.000000 4.819184 4.333662 3.837683 4.760769 2.400153 1.398815 0.000000 4.289615 5.076019 4.268696 4.873597 2.761169 2.422756 1.398496 0.000000 2.958615 4.716093 3.661357 3.932198 2.339808 2.759191 2.398649 1.396223 0.000000 2.970113 5.921241 4.746638 4.650403 3.660140 4.265876 3.835156 2.589385 1.514384 0.000000 2.163290 5.896848 4.648766 4.205924 3.930454 4.872503 4.761313 3.682920 2.369970 1.288301 0.000000 4.197569 7.053994 5.921173 5.897069 4.715653 5.074113 4.332222 2.943400 2.394783 1.255861 2.260890 0.000000 2.073996 3.534974 2.389688 2.601321 1.339406 2.378864 2.747031 2.379952 1.339560 2.388499 2.598538 3.534606 0.000000 5.126972 2.705798 2.842102 4.089853 2.156510 1.083682 2.170337 3.413684 3.842465 5.347012 5.909573 6.149725 3.355920 0.000000 5.903801 5.041535 4.737583 5.753266 3.388769 2.156577 1.084918 2.156301 3.387555 4.735391 5.754678 5.040532 3.831947 2.505660 0.000000 5.110460 6.151779 5.349736 5.910347 3.844423 3.414001 2.170483 1.083693 2.156696 2.840502 4.092361 2.704981 3.356972 4.325630 2.506028 0.000000 2.141596 5.096248 4.001383 3.062797 4.181327 5.426817 5.939629 5.402348 4.152014 3.940502 3.022872 5.004484 3.441209 6.174514 6.978649 6.135345 0.000000 3.128044 5.772342 4.712457 4.036090 4.602555 5.634987 5.933492 5.307375 4.211983 3.904758 3.231724 4.759785 3.828092 6.415960 6.891636 5.895303 1.360694 0.000000 4.425354 6.730390 5.791586 5.089757 5.811619 6.780792 7.093351 6.518661 5.517018 5.177767 4.517438 5.901897 5.154884 7.478596 7.991863 7.049336 2.397818 1.379552 0.000000 4.909608 7.061351 6.216998 5.332018 6.547911 7.635986 8.131050 7.645967 6.561554 6.249185 5.409345 7.069331 5.991635 8.249170 9.067758 8.264811 2.772146 2.393550 1.407923 0.000000 6.323115 8.238831 7.490388 6.625581 7.876287 8.913716 9.409590 8.952193 7.920937 7.588688 6.769688 8.334342 7.377680 9.470801 10.305090 9.534504 4.189973 3.730418 2.504559 1.420704 0.000000 7.008628 8.765395 8.104491 7.142175 8.692805 9.803819 10.423863 10.025651 8.936201 8.627784 7.705783 9.445289 8.262057 10.299784 11.348713 10.673364 4.963521 4.808567 3.737863 2.419172 1.377703 0.000000 6.556921 8.270284 7.645177 6.571605 8.410799 9.621598 10.365053 10.014640 8.844731 8.583531 7.559244 9.514253 8.023416 10.088068 11.340935 10.748524 4.723306 4.966096 4.218824 2.814013 2.438466 1.423542 0.000000 5.266604 7.144299 6.454438 5.317455 7.238248 8.506972 9.277430 8.925661 7.711393 7.485632 6.429292 8.487042 6.830244 9.003532 10.286393 9.699466 3.590600 4.118389 3.725604 2.473621 2.838004 2.434108 1.375826 0.000000 4.235807 6.433574 5.602266 4.534321 6.168128 7.401512 8.057806 7.634127 6.437897 6.189480 5.198311 7.163909 5.657748 7.983965 9.060928 8.365093 2.309868 2.697059 2.412612 1.433459 2.461342 2.801152 2.414864 1.422084 0.000000 2.921069 5.462501 4.520143 3.379162 5.065215 6.373710 7.051534 6.620742 5.363748 5.173033 4.148837 6.246461 4.502012 7.004904 8.094657 7.401958 1.314478 2.337017 2.785873 2.449016 3.723697 4.162808 3.637521 2.382340 1.362232 0.000000 3.146774 5.771493 4.671853 4.232517 4.216259 5.086454 5.167945 4.425047 3.423214 3.091586 2.710912 3.845072 3.333191 5.951003 6.085941 4.916772 2.067728 1.082827 2.166295 3.399798 4.656575 5.816653 6.042268 5.195252 3.775700 3.273129 0.000000 5.272837 7.427453 6.519580 5.957831 6.378812 7.191272 7.355989 6.749422 5.897110 5.527698 5.047962 6.071360 5.726835 7.889162 8.167609 7.157446 3.376523 2.145562 1.084794 2.176093 2.785032 4.148942 4.910930 4.636508 3.416538 3.869893 2.517951 0.000000 6.990460 8.860796 8.113389 7.353892 8.361108 9.291757 9.677148 9.191685 8.256495 7.896943 7.192922 8.523501 7.847934 9.857440 10.511677 9.687599 4.853799 4.119545 2.755866 2.166822 1.085340 2.151494 3.430306 3.923335 3.441874 4.607673 4.884927 2.594561 0.000000 8.090390 9.735992 9.122315 8.186675 9.716735 10.793022 11.402696 11.014206 9.956073 9.634812 8.732562 10.408679 9.307742 11.262312 12.302186 11.637479 6.032001 5.796207 4.633607 3.406507 2.136876 1.085289 2.169407 3.404371 3.886220 5.247558 6.767255 4.873609 2.482193 0.000000 7.400028 8.948040 8.401699 7.305359 9.272839 10.502029 11.307565 10.995494 9.811518 9.564642 8.505482 10.516567 8.935310 10.921882 12.288333 11.756199 5.685006 6.022343 5.303937 3.898859 3.408841 2.170738 1.085115 2.136011 3.404006 4.515411 7.102451 5.981217 4.312800 2.480822 0.000000 5.206432 6.973517 6.337587 5.135063 7.258677 8.578996 9.435504 9.132101 7.884598 7.707733 6.605337 8.772131 6.904145 9.038730 10.465694 9.958606 3.902090 4.715768 4.576644 3.448720 3.922935 3.430312 2.155536 1.085061 2.164980 2.589768 5.752644 5.559103 5.008233 4.314493 2.490951 0.000000 2.158846 4.625032 3.635134 3.157671 3.603415 4.716792 5.213712 4.793824 3.697483 3.817704 3.296544 4.863952 2.989174 5.443694 6.207759 5.562308 4.237761 5.270798 6.564527 6.957909 8.348411 8.894374 8.241759 6.882501 6.096622 4.737182 5.189147 7.411288 9.078760 9.978183 8.947446 6.545109 0.000000 3.082498 5.659168 4.680304 4.387911 4.284615 5.157277 5.333223 4.720241 3.763245 3.654120 3.358343 4.432360 3.515848 5.964264 6.240101 5.278646 5.136890 5.997776 7.327533 7.859766 9.258379 9.885267 9.305408 7.968494 7.113041 5.779977 5.736892 8.079849 9.919346 10.964010 10.039770 7.678948 1.349931 0.000000 4.410397 6.380144 5.581221 5.416648 5.230602 5.919365 6.070978 5.590160 4.864394 4.857451 4.699178 5.473461 4.671893 6.605731 6.850582 6.072209 6.488177 7.383938 8.712056 9.206509 10.598118 11.169367 10.511968 9.157854 8.392792 7.050308 7.115915 9.471245 11.285860 12.247653 11.186763 8.770402 2.404300 1.392216 0.000000 4.948119 6.179701 5.595597 5.453718 5.552516 6.247095 6.643333 6.419756 5.735890 5.953779 5.724137 6.699468 5.279610 6.746920 7.395215 7.030443 7.020422 8.058087 9.356398 9.707900 11.078152 11.525324 10.735785 9.362121 8.750764 7.401705 7.909302 10.194055 11.845309 12.600621 11.319161 8.842007 2.793041 2.401143 1.396559 0.000000 4.399768 5.203986 4.713142 4.474806 5.017665 5.868962 6.538929 6.470095 5.683706 6.051346 5.677605 6.996297 4.922638 6.268781 7.362772 7.248484 6.360643 7.507657 8.745773 8.962098 10.298290 10.652418 9.789009 8.416455 7.910143 6.581779 7.502049 9.650334 11.122354 11.718022 10.321527 7.833053 2.404357 2.741507 2.404274 1.396575 0.000000 3.067642 4.344158 3.643696 3.203166 4.030686 5.100642 5.842069 5.702230 4.743160 5.091026 4.590795 6.161855 3.831289 5.601543 6.778990 6.555785 4.980443 6.143981 7.365989 7.582134 8.925774 9.318344 8.510447 7.136082 6.557546 5.219586 6.193177 8.281583 9.739340 10.390364 9.101623 6.629400 1.350227 2.320275 2.742007 2.401605 1.392498 0.000000 3.075109 6.143216 5.056701 4.765060 4.418612 5.233673 5.171677 4.304699 3.308114 2.851071 2.630748 3.477487 3.400110 6.162047 6.073792 4.706277 4.948510 5.614659 6.940526 7.606637 8.998128 9.732146 9.285702 8.000148 7.023994 5.752075 5.229658 7.597916 9.572358 10.797038 10.087627 7.840609 2.070884 1.084389 2.164399 3.396738 3.825112 3.282658 0.000000 5.222227 7.305004 6.494328 6.389328 5.970692 6.519278 6.462434 5.874816 5.281376 5.136154 5.118460 5.516507 5.337483 7.240606 7.151323 6.177981 7.254381 8.045194 9.377118 9.952165 11.342098 11.966722 11.363922 10.028163 9.215280 7.893887 7.684203 10.071334 11.980876 13.038954 12.061592 9.681347 3.372745 2.146939 1.084203 2.169253 3.400139 3.825444 2.493403 0.000000 6.032679 6.992881 6.521681 6.451730 6.476901 7.051330 7.408998 7.244131 6.675441 6.910538 6.743940 7.571405 6.278964 7.474264 8.070368 7.796691 8.103650 9.141913 10.441362 10.782711 12.146989 12.567149 11.742103 10.369517 9.803427 8.459873 8.977889 11.276542 12.923621 13.638578 12.289614 9.805242 3.878227 3.392038 2.161151 1.085190 2.161251 3.392513 4.308434 2.514446 0.000000 5.206260 5.374432 5.110920 4.907883 5.632770 6.436764 7.236187 7.319699 6.589322 7.055454 6.666400 8.034202 5.728094 6.680609 8.013589 8.143480 7.048775 8.248542 9.433564 9.543208 10.834813 11.087949 10.137923 8.784140 8.413664 7.130398 8.318075 10.372485 11.703215 12.133349 10.585625 8.110083 3.372924 3.824946 3.400032 2.169098 1.084195 2.147172 4.907942 4.319431 2.514337 0.000000 3.046980 3.774361 3.186390 2.578966 3.964851 5.128547 6.068499 6.060481 5.076458 5.523526 4.937261 6.688396 3.957560 5.516386 7.023575 7.003169 4.653807 5.888473 7.011742 7.086127 8.377445 8.678275 7.809531 6.449715 5.983359 4.700827 6.085406 7.974533 9.236545 9.733757 8.352664 5.892334 2.070382 3.282040 3.825405 3.397573 2.165525 1.084238 4.136617 4.908209 4.309532 2.495143 0.000000 C20H14CoN4O4(4) 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 0 419.17159999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:43CoO1C3O1C3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2430253 0.1027096 0.0943201 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= 540 540 540 540 540 MxSgAt= 43 MxSgA2= 43. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 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= 14706 NPrTT= 82371 LenC2= 11594 LenP2D= 36950. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 523 RedAO= T EigKep= 5.31D-05 NBF= 523 NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 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= 536 536 536 536 536 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1434.53948928743 -1434.93399882097 -0.394509533538 -1435.41752123242 -0.483522411446 -1435.55476596749 -0.137244735070 -1435.63122819658 -0.076462229096 -1435.63926640322 -0.008038206636 -1435.64156586222 -0.002299458997 -1435.64217560602 -0.000609743808 -1435.64239227587 -0.000216669843 -1435.64252238837 -0.000130112499 -1435.64262543231 -0.000103043942 -1435.64282420060 -0.000198768291 -1435.64318018133 -0.000355980731 -1435.64332517565 -0.000144994317 -1435.64334356371 -0.000018388066 -1435.64340163381 -0.000058070100 -1435.64341953938 -0.000017905568 -1435.64342896272 -0.000009423343 -1435.64343192610 -0.000002963380 -1435.64343463991 -0.000002713808 -1435.64343540207 -0.000000762154 -1435.64343563280 -0.000000230738 -1435.64343581275 -0.000000179946 -1435.64343589727 -0.000000084515 -1435.64343599041 -0.000000093150 -1435.64343599536 -0.000000004942 -1435.64343604317 -0.000000047815 -1435.64343610420 -0.000000061032 -1435.64343611102 -0.000000006818 -1435.64343621074 -0.000000099721 -1435.64343621504 -0.000000004299 -1435.64343619037 0.000000024671 -1435.64343609899 0.000000091383 -1435.64343626058 -0.000000161596 -1435.64343616776 0.000000092823 -1435.64343614059 0.000000027175 -1435.64343625255 -0.000000111965 -1435.64343625343 -0.000000000877 -1435.64343627925 -0.000000025818 -1435.64343638460 -0.000000105359 -1435.64343640717 -0.000000022565 -1435.64343633601 0.000000071162 -1435.64343591071 0.000000425302 -1435.64343636869 -0.000000457988 -1435.64343606742 0.000000301271 -1435.64343648635 -0.000000418924 -1435.64343630260 0.000000183747 -1435.64343595252 0.000000350080 -1435.64343593486 0.000000017665 -1435.64343591684 0.000000018012 -1435.64343590333 0.000000013516 -1435.64343586555 0.000000037773 -1435.64343585785 0.000000007706 -1435.64343584884 0.000000009009 -1435.64343583530 0.000000013540 -1435.64343581283 0.000000022472 -1435.64343581553 -0.000000002702 -1435.64343577819 0.000000037343 -1435.64343555145 0.000000226735 -1435.64343564085 -0.000000089403 -1435.64343510949 0.000000531366 -1435.64343532353 -0.000000214040 -1435.64343395452 0.000001369004 -1435.64343503363 -0.000001079107 -1435.64343503 65 3.7602 1.369436691743e+03 -9.431400247944e+03 3.587510326207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 959706 IEndB= 959706 NGot= 13421772800 MDV= 13421127011 LenX= 13421127011 LenY= 13420817319 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. 3.7602 3.7591 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 Co O C O C C C C C C O O N H H 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 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 0.00464 -0.00213 0.05334 0.00562 -0.00283 0.00613 -0.00452 0.00608 0.00016 0.05075 0.00370 0.05874 0.00016 -0.00069 0.00023 0.09998 0.00277 0.00132 -0.00056 0.00031 -0.00030 0.00032 -0.00024 0.00364 0.01093 0.00008 0.00030 -0.00002 0.00003 0.00001 0.00005 0.09004 0.00025 0.00245 -0.00054 0.00233 0.00009 0.00051 0.00026 0.00004 0.00032 0.00049 0.00114 -0.93805 -0.79889 -10.77873 2.10427 -1.06169 2.29751 -1.69497 2.27793 0.05889 -10.25385 -0.74753 6.32587 0.23801 -1.02861 0.34475 10.76748 1.03800 0.49563 -0.20855 0.11640 -0.11390 0.11940 -0.08948 1.36263 1.17733 0.11551 0.45430 -0.02825 0.04485 0.01965 0.07426 9.69709 0.09351 0.91908 -0.20109 0.87255 0.03514 0.76206 0.39125 0.06300 0.47358 0.72859 0.00041 -0.33472 -0.28506 -3.84612 0.75086 -0.37884 0.81981 -0.60481 0.81282 0.02101 -3.65883 -0.26674 2.25723 0.08493 -0.36703 0.12301 3.84210 0.37039 0.17685 -0.07442 0.04153 -0.04064 0.04261 -0.03193 0.48622 0.42010 0.04122 0.16210 -0.01008 0.01600 0.00701 0.02650 3.46016 0.03337 0.32795 -0.07175 0.31135 0.01254 0.27192 0.13961 0.02248 0.16899 0.25998 0.00038 -0.31290 -0.26648 -3.59540 0.70191 -0.35414 0.76637 -0.56538 0.75984 0.01964 -3.42032 -0.24935 2.11008 0.07939 -0.34311 0.11500 3.59164 0.34624 0.16532 -0.06957 0.03883 -0.03799 0.03983 -0.02985 0.45452 0.39271 0.03853 0.15154 -0.00942 0.01496 0.00655 0.02477 3.23460 0.03119 0.30657 -0.06708 0.29105 0.01172 0.25419 0.13051 0.02101 0.15797 0.24303 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 0.219282 0.015778 -0.013690 -0.058494 -0.009793 -0.004109 0.003174 -0.010668 -0.017548 -0.024277 -0.110980 0.016094 -0.008051 -0.000349 0.000996 -0.002722 0.148374 0.015016 0.009485 0.008429 0.002913 0.003438 0.002503 0.005705 0.014664 0.038394 0.002966 0.003469 0.002399 0.001544 0.001726 0.003480 0.170805 0.028707 0.012071 0.009119 0.009515 0.015898 0.014860 0.005612 0.003804 0.003238 0.002175 0.156571 -0.021243 -0.003347 0.158101 -0.037812 0.001356 -0.018905 0.011586 0.010847 0.043087 0.198721 -0.002945 -0.027767 -0.003727 -0.002358 0.003899 -0.081694 0.005954 -0.004316 -0.002540 -0.002280 -0.000303 -0.001698 -0.000798 -0.007863 -0.009698 0.009764 -0.000293 -0.001062 -0.000707 -0.000692 -0.000627 -0.088975 -0.008701 -0.006885 -0.002811 -0.004206 0.003529 -0.003651 -0.002599 -0.001709 -0.000247 0.009382 -0.375853 0.005465 0.017037 -0.099607 0.047605 0.002753 0.015732 -0.000918 0.006701 -0.018810 -0.087741 -0.013149 0.035817 0.004076 0.001361 -0.001177 -0.066680 -0.020970 -0.005169 -0.005889 -0.000633 -0.003134 -0.000805 -0.004907 -0.006801 -0.028696 -0.012730 -0.003176 -0.001338 -0.000837 -0.001034 -0.002853 -0.081830 -0.020006 -0.005187 -0.006308 -0.005309 -0.019427 -0.011209 -0.003012 -0.002096 -0.002991 -0.011556 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 0.189319 -0.009255 0.008377 0.120085 0.000049 -0.002502 0.000989 -0.009224 0.002807 0.002267 0.045022 -0.003089 -0.042103 -0.000673 -0.003605 -0.003450 -0.047895 -0.022705 -0.005881 -0.001452 -0.000618 0.000199 0.001095 0.002978 0.001830 0.011544 -0.017752 -0.004231 -0.001031 0.000114 0.001036 0.003809 -0.050167 0.012146 0.000671 -0.002114 -0.006847 -0.022155 0.015620 0.002136 -0.001019 -0.004336 -0.018901 0.787044 0.003344 -0.021413 0.006783 0.005371 -0.021867 0.020190 -0.017607 0.018259 0.001362 0.011658 0.020558 -0.059762 -0.006440 -0.003765 -0.002978 0.014174 0.000130 0.000088 0.000474 0.000124 0.000218 -0.000002 0.000124 0.000525 0.000387 0.001275 0.000348 0.000133 0.000075 0.000092 0.000206 0.001991 -0.007778 -0.000873 -0.000090 0.001380 0.006374 -0.008446 -0.001459 0.000056 0.001378 0.006480 -1.349572 -0.015636 -0.024277 -0.145132 0.001315 0.003934 0.011632 0.006048 0.042039 0.008814 -0.207536 0.008966 0.048790 0.000418 0.004116 0.005191 -0.000924 0.000743 -0.000277 -0.000858 0.000034 0.000015 0.000020 -0.000123 0.000118 0.006311 -0.001973 -0.000270 -0.000040 0.000002 0.000037 0.000076 0.007894 -0.004877 0.000754 -0.002176 0.000093 -0.008455 -0.005470 -0.000450 -0.000137 -0.001043 -0.008815 -0.3516 0.5621 0.7486 0.874 0.4837 0.0473 -0.3355 0.6709 -0.6614 -1.759 0.3667 1.3923 -222.125 46.301 175.824 -79.26 16.521 62.738 -74.093 15.444 58.648 1 Co 59 0.1564 0.9074 0.3901 -0.5847 -0.2332 0.777 0.796 -0.3497 0.4941 -0.0296 0.0076 0.0219 2.139 -0.553 -1.586 0.763 -0.197 -0.566 0.714 -0.184 -0.529 2 O 17 0.763 0.3205 0.5614 -0.5267 0.8117 0.2525 -0.3747 -0.4883 0.7881 -0.0259 -0.0163 0.0423 -3.479 -2.192 5.671 -1.241 -0.782 2.024 -1.16 -0.731 1.892 3 C 13 -0.4549 0.4682 0.7575 0.8294 -0.0869 0.5518 0.3242 0.8793 -0.3488 -0.1934 -0.0666 0.2599 13.993 4.816 -18.809 4.993 1.719 -6.712 4.668 1.607 -6.274 4 O 17 0.0012 0.9999 -0.0155 0.9957 -0.0026 -0.0923 0.0923 0.0153 0.9956 -0.0378 -0.0103 0.0481 -5.077 -1.381 6.458 -1.811 -0.493 2.304 -1.693 -0.461 2.154 5 C 13 0.7578 -0.0277 0.6519 0.1599 0.9765 -0.1444 -0.6326 0.2137 0.7444 -0.0228 4.0E-4 0.0225 -3.064 0.049 3.015 -1.093 0.017 1.076 -1.022 0.016 1.006 6 C 13 0.262 0.8814 -0.3931 0.7859 -0.4312 -0.4432 0.5601 0.1929 0.8056 -0.0238 -0.0088 0.0326 -3.194 -1.175 4.368 -1.14 -0.419 1.559 -1.065 -0.392 1.457 7 C 13 0.8094 0.1103 0.5768 0.3421 0.7097 -0.6158 -0.4773 0.6958 0.5367 -0.0245 0.0019 0.0226 -3.284 0.254 3.03 -1.172 0.091 1.081 -1.095 0.085 1.011 8 C 13 -0.4931 -0.5397 0.6823 0.8456 -0.4816 0.2302 0.2044 0.6905 0.6938 -0.0397 -0.0142 0.0539 -5.333 -1.902 7.235 -1.903 -0.679 2.582 -1.779 -0.635 2.413 9 C 13 0.9746 -0.0035 -0.224 0.2212 -0.1432 0.9647 0.0354 0.9897 0.1388 -0.0246 -0.0198 0.0444 -3.301 -2.658 5.959 -1.178 -0.948 2.126 -1.101 -0.887 1.988 10 C 13 -0.316 0.4596 0.83 0.9452 0.077 0.3172 0.0818 0.8848 -0.4587 -0.2071 -0.1034 0.3105 14.984 7.482 -22.466 5.347 2.67 -8.016 4.998 2.496 -7.494 11 O 17 -0.4198 -0.3591 0.8335 -0.208 0.932 0.2968 0.8835 0.0488 0.466 -0.0274 6.0E-4 0.0268 1.98 -0.043 -1.937 0.707 -0.015 -0.691 0.661 -0.014 -0.646 12 O 17 0.5933 0.8041 -0.0389 0.6042 -0.4128 0.6816 -0.532 0.4279 0.7307 -0.0612 -0.0467 0.1079 -2.36 -1.801 4.161 -0.842 -0.643 1.485 -0.787 -0.601 1.388 13 N 14 0.7981 0.2364 0.5542 -0.1594 0.9699 -0.1842 -0.5811 0.0587 0.8117 -0.005 -0.0037 0.0087 -2.679 -1.972 4.65 -0.956 -0.704 1.659 -0.893 -0.658 1.551 14 H 1 0.27 0.8798 -0.3913 0.7525 0.0608 0.6558 -0.6008 0.4715 0.6456 -0.0053 -0.0026 0.0079 -2.825 -1.375 4.2 -1.008 -0.491 1.499 -0.942 -0.459 1.401 15 H 1 0.6755 -0.1567 0.7205 0.6421 0.6054 -0.4703 -0.3625 0.7804 0.5095 -0.0051 -0.0038 0.0089 -2.72 -2.024 4.744 -0.971 -0.722 1.693 -0.907 -0.675 1.582 16 H 1 0.1997 0.9768 -0.0779 -0.0457 0.0887 0.995 0.9788 -0.1951 0.0623 -0.0914 -0.0674 0.1588 -3.526 -2.6 6.126 -1.258 -0.928 2.186 -1.176 -0.867 2.043 17 N 14 -0.0445 -0.0649 0.9969 0.6327 0.7704 0.0783 0.7731 -0.6342 -0.0068 -0.021 -0.0126 0.0336 -2.821 -1.693 4.514 -1.007 -0.604 1.611 -0.941 -0.565 1.506 18 C 13 0.3392 0.9256 0.1678 -0.0678 -0.1538 0.9858 0.9383 -0.3457 0.0106 -0.0065 -0.0051 0.0117 -0.875 -0.689 1.564 -0.312 -0.246 0.558 -0.292 -0.23 0.522 19 C 13 -0.0086 0.2311 0.9729 0.1374 0.964 -0.2278 0.9905 -0.1317 0.0401 -0.0061 -0.0025 0.0086 -0.818 -0.341 1.16 -0.292 -0.122 0.414 -0.273 -0.114 0.387 20 C 13 0.1172 0.9927 -0.0278 -0.0293 0.0314 0.9991 0.9927 -0.1163 0.0328 -0.0024 -6.0E-4 0.003 -0.316 -0.085 0.401 -0.113 -0.03 0.143 -0.105 -0.028 0.134 21 C 13 -0.0331 -0.0029 0.9994 -0.0531 0.9986 0.0011 0.998 0.0531 0.0332 -0.0031 -3.0E-4 0.0035 -0.422 -0.042 0.464 -0.15 -0.015 0.165 -0.141 -0.014 0.155 22 C 13 -0.238 0.9711 -0.0169 -0.0048 0.0162 0.9999 0.9713 0.238 8.0E-4 -0.002 -8.0E-4 0.0028 -0.264 -0.108 0.372 -0.094 -0.039 0.133 -0.088 -0.036 0.124 23 C 13 -0.0251 0.0481 0.9985 -0.3614 0.9308 -0.0539 0.9321 0.3622 0.006 -0.0049 -0.0019 0.0069 -0.66 -0.261 0.921 -0.235 -0.093 0.329 -0.22 -0.087 0.307 24 C 13 -0.0788 0.9949 -0.0628 -0.0295 0.0607 0.9977 0.9965 0.0805 0.0246 -0.008 -0.0068 0.0148 -1.076 -0.914 1.989 -0.384 -0.326 0.71 -0.359 -0.305 0.664 25 C 13 0.0465 -0.3103 0.9495 -0.2213 0.9237 0.3127 0.9741 0.2247 0.0257 -0.0307 -0.0103 0.0411 -1.186 -0.398 1.584 -0.423 -0.142 0.565 -0.395 -0.133 0.528 26 N 14 0.1291 0.1857 0.9741 0.7612 0.611 -0.2174 -0.6356 0.7695 -0.0624 -0.0129 -0.0116 0.0246 -6.902 -6.215 13.117 -2.463 -2.218 4.681 -2.302 -2.073 4.375 27 H 1 0.0815 0.2086 0.9746 0.5403 0.8124 -0.2191 0.8375 -0.5444 0.0465 -0.0032 -0.003 0.0062 -1.71 -1.619 3.329 -0.61 -0.578 1.188 -0.57 -0.54 1.11 28 H 1 0.2041 0.8121 0.5467 -0.173 -0.5198 0.8366 0.9636 -0.2653 0.0344 -0.0013 -0.0013 0.0027 -0.719 -0.715 1.434 -0.257 -0.255 0.512 -0.24 -0.239 0.478 29 H 1 -0.032 0.0101 0.9994 -0.0502 0.9987 -0.0117 0.9982 0.0505 0.0315 -8.0E-4 -7.0E-4 0.0016 -0.448 -0.38 0.828 -0.16 -0.136 0.295 -0.149 -0.127 0.276 30 H 1 -0.3437 0.9362 -0.0743 -0.0551 0.0588 0.9967 0.9375 0.3466 0.0314 -0.0011 -0.001 0.0021 -0.574 -0.553 1.127 -0.205 -0.197 0.402 -0.191 -0.185 0.376 31 H 1 -0.4486 0.7262 0.521 0.2487 -0.4585 0.8532 0.8585 0.5123 0.0251 -0.0029 -0.0028 0.0058 -1.561 -1.512 3.073 -0.557 -0.54 1.096 -0.521 -0.504 1.025 32 H 1 0.1702 0.9095 -0.3792 0.0677 0.3732 0.9253 0.9831 -0.1832 0.002 -0.1017 -0.0785 0.1802 -3.921 -3.028 6.948 -1.399 -1.08 2.479 -1.308 -1.01 2.318 33 N 14 0.0806 0.2762 0.9577 -0.3213 0.9168 -0.2373 0.9435 0.2886 -0.1627 -0.0221 -0.0117 0.0338 -2.961 -1.569 4.531 -1.057 -0.56 1.617 -0.988 -0.523 1.511 34 C 13 -0.0489 0.9293 -0.3662 0.0332 0.3679 0.9293 0.9983 0.0333 -0.0488 -0.0072 -0.0049 0.0121 -0.968 -0.66 1.629 -0.346 -0.236 0.581 -0.323 -0.22 0.543 35 C 13 0.0624 0.4499 0.8909 0.1618 0.8763 -0.4538 0.9848 -0.1725 0.0181 -0.0074 -0.0021 0.0095 -0.995 -0.278 1.273 -0.355 -0.099 0.454 -0.332 -0.093 0.425 36 C 13 0.3812 0.8695 -0.3141 0.0584 0.3164 0.9468 0.9227 -0.3792 0.0698 -0.0072 -0.0052 0.0124 -0.972 -0.697 1.669 -0.347 -0.249 0.595 -0.324 -0.232 0.557 37 C 13 0.0439 0.3453 0.9374 0.6294 0.7192 -0.2944 0.7759 -0.603 0.1858 -0.0222 -0.0124 0.0346 -2.985 -1.664 4.649 -1.065 -0.594 1.659 -0.996 -0.555 1.551 38 C 13 0.0425 0.4131 0.9097 -0.5446 0.7729 -0.3255 0.8376 0.4816 -0.2579 -0.0141 -0.0124 0.0264 -7.517 -6.591 14.108 -2.682 -2.352 5.034 -2.507 -2.199 4.706 39 H 1 0.0341 0.4629 0.8858 -0.2832 0.8544 -0.4356 0.9585 0.236 -0.1602 -0.0033 -0.0031 0.0064 -1.763 -1.642 3.405 -0.629 -0.586 1.215 -0.588 -0.548 1.136 40 H 1 0.0635 0.4214 0.9046 0.1651 0.8895 -0.426 0.9842 -0.1764 0.0131 -0.0022 -0.0018 0.004 -1.15 -0.978 2.128 -0.41 -0.349 0.759 -0.384 -0.326 0.71 41 H 1 0.1276 0.4713 0.8727 0.5664 0.6876 -0.4542 0.8142 -0.5523 0.1792 -0.0034 -0.0031 0.0065 -1.789 -1.67 3.459 -0.638 -0.596 1.234 -0.597 -0.557 1.154 42 H 1 -2.19740820e+00 1.25654824e+00 -6.58265906e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 27 8 6 8 6 6 6 6 6 6 8 8 7 1 1 1 7 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 7 6 6 6 6 6 1 1 1 1 1 -0.028858665 -0.004945776 -0.016255104 0.028182331 -0.043515754 0.017225497 -0.009543477 0.015754458 0.010164918 -0.005562509 0.001035550 -0.023481829 0.031972590 -0.008164277 -0.003119431 -0.002438011 -0.001598005 0.001193824 -0.008477723 0.001803661 -0.005203518 -0.002520331 0.000628981 0.002982780 0.054913105 -0.006549674 -0.009711200 -0.069551992 -0.010483173 0.020610185 0.058043133 0.019459656 -0.005253012 0.018774830 0.026937339 -0.009474093 -0.045711340 0.009120454 0.017384113 -0.000764259 -0.002542203 -0.001137877 0.003564415 0.000396519 -0.000862279 -0.001545095 0.002204395 -0.001563669 -0.012255915 -0.004232370 0.042706017 -0.003605978 -0.010911539 0.018848441 0.002954495 0.012368537 -0.019333230 0.004851618 0.010133375 0.020330162 -0.006802422 -0.016161589 0.023735359 0.008248568 0.020467182 -0.000228900 -0.001122391 -0.003849749 -0.025234451 -0.007924363 -0.019570835 0.018652280 0.003847957 0.012103041 -0.020806459 0.001227017 0.001775220 -0.015732383 -0.001534351 0.002363562 -0.014364799 -0.000331254 -0.000089531 0.000466652 0.000628120 0.002047330 -0.002003567 -0.000312039 -0.000767669 0.001400865 -0.000904411 -0.003112441 -0.000815214 0.000191254 -0.000423026 -0.002706072 -0.008131980 0.000896113 -0.019050566 0.000632973 -0.026023802 -0.013880882 0.000555316 -0.000063693 0.003948253 0.000119360 -0.001125114 -0.003195793 0.000496144 0.000346605 0.004042409 -0.000597378 0.024513552 -0.015837331 -0.000499325 -0.001653366 0.013834813 -0.000035126 0.002367531 0.000999047 -0.000081582 -0.000521832 -0.002897662 0.000031164 -0.002759187 0.001192216 -0.000122471 0.002341544 0.012431486 0.069551992 0.015837785 (Enter /ichec/packages/gaussian/09e01/l716.exe) 3.7569 3.7547 3.7550 3.7548 3.7551 3.7551 3.7554 3.7557 3.7557 3.7560 3.7568 3.7566 3.7564 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 3.7563 open 1 1 1 -1435.75263685161 -1435.75263779632 -0.000000944709 -1435.75263780110 -0.000000004776 -1435.75263780216 -0.000000001059 -1435.75263780320 -0.000000001042 -1435.75263780324 -0.000000000039 -1435.75263780327 -0.000000000032 -1435.75263780326 0.000000000004 -1435.75263780328 -0.000000000016 -1435.75263780330 -0.000000000024 -1435.75263780331 -0.000000000005 -1435.75263780331 -0.000000000004 -1435.75263780334 -0.000000000028 -1435.75263780334 0.000000000000 -1435.75263780334 0.000000000004 -1435.75263780332 0.000000000014 -1435.75263780334 -0.000000000014 -1435.75263780332 0.000000000015 -1435.75263780332 -0.000000000001 -1435.75263780331 0.000000000015 -1435.75263780335 -0.000000000037 -1435.75263780334 0.000000000010 -1435.75263780331 0.000000000022 -1435.75263780334 -0.000000000027 -1435.75263780 24 3.7563 1.368939821959e+03 -9.110500394534e+03 3.426644375290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 959706 IEndB= 959706 NGot= 13421772800 MDV= 13421127011 LenX= 13421127011 LenY= 13420817319 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. 3.7563 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O V V V V V -0.265062 -0.262845 -0.259894 -0.259518 -0.249790 -0.238238 -0.237539 -0.227507 -0.098650 -0.076555 -0.071068 -0.053724 -0.052260 2.087260 3.297947 3.054596 1.420901 2.394062 2.752343 2.251508 4.085100 1.701541 1.833499 1.589223 1.543185 1.556707 beta 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O V V V V V V V V -0.255144 -0.249224 -0.239323 -0.235528 -0.231909 -0.099141 -0.080749 -0.075871 -0.068871 -0.058214 -0.054306 -0.048843 -0.036812 2.479950 2.371925 2.894978 5.067713 5.853718 1.929312 5.530407 2.307949 2.531300 3.311090 3.761536 4.015393 5.747160 1.368939821959D+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 Co O C O C C C C C C O O N H H 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 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 0.00234 0.00006 0.04777 -0.00200 0.00221 -0.00050 0.00204 -0.00223 0.00020 0.05318 0.00247 0.09114 0.00043 0.00009 0.00041 0.06566 0.00055 0.00097 -0.00055 0.00036 -0.00030 0.00023 -0.00029 0.00431 0.01672 0.00023 0.00017 -0.00001 0.00003 0.00001 0.00004 0.04775 -0.00007 0.00117 -0.00025 0.00196 0.00147 0.00047 0.00014 0.00003 0.00016 0.00063 0.00124 -0.47356 0.02387 -9.65324 -0.74831 0.82819 -0.18893 0.76584 -0.83697 0.07544 -10.74541 -0.49871 9.81589 0.63372 0.12817 0.61630 7.07131 0.20724 0.36171 -0.20788 0.13498 -0.11313 0.08599 -0.10741 1.61369 1.80106 0.34684 0.25177 -0.01366 0.04692 0.01717 0.05437 5.14283 -0.02788 0.43811 -0.09506 0.73392 0.55099 0.69530 0.21000 0.04741 0.23777 0.93321 0.00044 -0.16898 0.00852 -3.44452 -0.26701 0.29552 -0.06742 0.27327 -0.29865 0.02692 -3.83423 -0.17795 3.50255 0.22613 0.04573 0.21991 2.52322 0.07395 0.12907 -0.07418 0.04816 -0.04037 0.03068 -0.03833 0.57580 0.64266 0.12376 0.08984 -0.00487 0.01674 0.00613 0.01940 1.83509 -0.00995 0.15633 -0.03392 0.26188 0.19661 0.24810 0.07493 0.01692 0.08484 0.33299 0.00041 -0.15796 0.00796 -3.21997 -0.24961 0.27625 -0.06302 0.25546 -0.27918 0.02516 -3.58428 -0.16635 3.27423 0.21139 0.04275 0.20558 2.35874 0.06913 0.12065 -0.06934 0.04502 -0.03774 0.02868 -0.03583 0.53827 0.60077 0.11570 0.08398 -0.00455 0.01565 0.00573 0.01814 1.71546 -0.00930 0.14614 -0.03171 0.24481 0.18379 0.23193 0.07005 0.01581 0.07931 0.31129 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 -0.745997 -0.009905 -0.011533 -0.134646 -0.011572 0.000009 -0.002823 0.001268 -0.006990 -0.009993 -0.132920 -0.012085 0.013413 -0.001232 -0.000111 -0.000538 0.127839 0.012920 0.007662 0.008176 0.002846 0.003517 0.002690 0.005988 0.016389 0.041192 -0.000133 0.002790 0.002206 0.001549 0.001871 0.004105 0.075050 0.024035 0.007714 0.004322 0.004339 0.006270 0.013358 0.004203 0.002432 0.000771 -0.007360 0.231091 -0.003086 -0.014286 -0.069814 -0.007265 0.000384 0.001781 0.006258 0.015747 0.014184 -0.008493 0.019175 0.049799 -0.001431 0.000927 0.003780 -0.065914 0.006124 -0.003123 -0.002265 -0.002166 -0.000391 -0.001768 -0.001464 -0.008756 -0.011851 0.013534 0.000286 -0.000907 -0.000718 -0.000832 -0.001130 -0.008593 -0.012260 -0.003159 -0.000669 0.001784 0.004042 -0.013885 -0.002622 -0.000476 0.001768 0.013004 0.514906 0.012990 0.025819 0.204461 0.018837 -0.000394 0.001042 -0.007526 -0.008757 -0.004191 0.141412 -0.007090 -0.063211 0.002663 -0.000816 -0.003243 -0.061925 -0.019044 -0.004539 -0.005911 -0.000681 -0.003127 -0.000922 -0.004523 -0.007633 -0.029340 -0.013401 -0.003076 -0.001299 -0.000831 -0.001040 -0.002975 -0.066457 -0.011774 -0.004555 -0.003653 -0.006123 -0.010311 0.000528 -0.001580 -0.001957 -0.002539 -0.005644 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 0.047783 0.013453 0.008520 -0.012272 0.015721 0.004381 0.010047 0.007807 0.030573 0.020936 0.026367 0.021809 0.119531 0.002223 0.002643 0.004714 -0.053243 -0.021223 -0.006424 -0.002427 -0.000945 -0.000043 0.000927 0.002609 0.000062 0.002262 -0.018757 -0.004332 -0.001178 -0.000005 0.000939 0.003871 -0.091024 -0.007044 -0.005755 -0.005510 -0.009216 -0.023145 -0.000575 -0.001930 -0.002613 -0.004438 -0.015470 -0.151055 0.012813 0.012884 -0.000036 0.023165 0.006272 0.004642 0.001097 -0.000776 -0.003304 -0.067746 0.002647 0.071331 0.003637 0.001451 -0.000106 -0.006682 0.000669 0.000812 -0.000126 -0.000190 -0.000441 -0.000379 -0.001034 -0.002559 -0.015446 0.002020 0.000309 -0.000043 -0.000150 -0.000358 -0.001148 -0.012983 -0.015514 -0.004083 -0.001394 0.001278 0.008261 -0.021000 -0.003358 -0.000374 0.001474 0.007868 -0.112614 0.011829 0.004216 -0.110318 0.010388 0.008090 0.002144 0.003476 -0.005393 -0.014898 -0.170258 -0.000623 0.094004 0.003297 0.001551 -0.000392 0.006353 -0.001527 0.000023 -0.001399 0.000325 -0.000508 0.000075 -0.000545 0.000311 0.004282 -0.003226 -0.000242 0.000013 -0.000026 -0.000111 -0.000614 0.014741 0.000718 0.002100 -0.000059 -0.000485 -0.010715 -0.000029 0.000796 0.000155 -0.001806 -0.015686 0.9929 -0.0347 0.1141 -0.0046 0.9449 0.3273 -0.1192 -0.3254 0.938 -0.765 0.1919 0.5732 -96.607 24.228 72.38 -34.472 8.645 25.827 -32.225 8.081 24.143 1 Co 59 0.8268 -0.5491 -0.1216 0.3603 0.6831 -0.6353 0.4319 0.4815 0.7626 -0.0207 -0.007 0.0277 1.499 0.506 -2.005 0.535 0.181 -0.716 0.5 0.169 -0.669 2 O 17 0.709 -0.6932 -0.1293 0.631 0.7055 -0.3227 0.3149 0.1472 0.9376 -0.0222 -0.0086 0.0308 -2.981 -1.153 4.134 -1.064 -0.412 1.475 -0.994 -0.385 1.379 3 C 13 0.9345 0.339 0.1089 -0.3559 0.88 0.3144 0.0107 -0.3326 0.943 -0.1391 -0.1043 0.2434 10.065 7.545 -17.61 3.592 2.692 -6.284 3.357 2.517 -5.874 4 O 17 0.833 -0.462 -0.3046 0.26 0.8127 -0.5215 0.4884 0.3552 0.797 -0.0288 -0.0089 0.0377 -3.86 -1.194 5.054 -1.377 -0.426 1.803 -1.287 -0.398 1.686 5 C 13 -0.279 -0.5658 0.7759 0.8107 -0.5718 -0.1255 0.5147 0.594 0.6183 -0.0085 -0.0041 0.0126 -1.147 -0.544 1.691 -0.409 -0.194 0.603 -0.383 -0.181 0.564 6 C 13 0.7926 -0.5767 -0.1981 -0.093 -0.4353 0.8954 0.6026 0.6913 0.3987 -0.0113 -5.0E-4 0.0118 -1.515 -0.065 1.58 -0.541 -0.023 0.564 -0.505 -0.022 0.527 7 C 13 0.1273 -0.2916 0.948 0.8105 -0.5203 -0.2689 0.5717 0.8026 0.1702 -0.0084 -0.0041 0.0126 -1.134 -0.551 1.685 -0.404 -0.197 0.601 -0.378 -0.184 0.562 8 C 13 0.8094 -0.5739 -0.1247 0.1623 0.0146 0.9866 0.5644 0.8188 -0.1049 -0.0285 -0.009 0.0375 -3.831 -1.203 5.034 -1.367 -0.429 1.796 -1.278 -0.401 1.679 9 C 13 0.7828 -0.5502 -0.2909 0.4443 0.1667 0.8802 0.4358 0.8182 -0.3749 -0.0235 -0.0087 0.0322 -3.151 -1.165 4.316 -1.124 -0.416 1.54 -1.051 -0.389 1.44 10 C 13 0.8981 0.2574 0.3565 -0.4029 0.8066 0.4326 -0.1762 -0.5321 0.8281 -0.1522 -0.113 0.2652 11.017 8.174 -19.191 3.931 2.917 -6.848 3.675 2.727 -6.401 11 O 17 0.8794 -0.4495 -0.157 0.1316 -0.0872 0.9875 0.4576 0.889 0.0175 -0.0237 -0.0067 0.0304 1.715 0.483 -2.199 0.612 0.173 -0.785 0.572 0.161 -0.733 12 O 17 -0.0769 -0.4479 0.8908 0.8045 -0.5557 -0.2099 0.589 0.7005 0.4031 -0.1166 -0.0878 0.2044 -4.498 -3.385 7.883 -1.605 -1.208 2.813 -1.5 -1.129 2.629 13 N 14 0.7923 -0.5917 -0.1492 0.3889 0.678 -0.6237 0.4702 0.4362 0.7673 -0.0036 -0.0032 0.0068 -1.908 -1.702 3.61 -0.681 -0.607 1.288 -0.637 -0.568 1.204 14 H 1 0.8039 -0.5608 -0.1982 -0.0857 -0.439 0.8944 0.5886 0.702 0.401 -0.0023 -0.0017 0.004 -1.234 -0.916 2.15 -0.44 -0.327 0.767 -0.412 -0.305 0.717 15 H 1 0.7876 -0.5201 -0.3303 0.2978 -0.1479 0.9431 0.5394 0.8412 -0.0384 -0.0036 -0.0032 0.0068 -1.924 -1.715 3.639 -0.687 -0.612 1.299 -0.642 -0.572 1.214 16 H 1 0.2333 0.9432 -0.2365 0.0962 0.2196 0.9708 0.9676 -0.2492 -0.0395 -0.0807 -0.0612 0.1418 -3.111 -2.358 5.47 -1.11 -0.842 1.952 -1.038 -0.787 1.825 17 N 14 0.0427 0.0959 0.9945 0.6482 0.7548 -0.1006 0.7603 -0.6489 0.0299 -0.0192 -0.0119 0.0311 -2.571 -1.596 4.168 -0.918 -0.57 1.487 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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)|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)|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) 0 4-A -1435.7526378 3.756266 0. 3.750016 3.9E-9 1.291E-5 2.6020764,-57.9240362,55.3219598,20.6867896,-10.9177183,-1.6784603 C01 [X(C20H14Co1N4O4)] 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0.000008958 0.000012133 0.000004616 -0.000006594 0.000020148 0.000013522 -0.000003572 0.000022827 0.000023003 0.000005081 0.000019243 0.000029413 0.000016128 0.000008717 0.000026743 0.000023461 0.000001265 0.000017761 0.000019710 -0.000008489 -0.000013388 -0.000001148 -0.000010695 -0.000007396 0.000001156 -0.000014763 -0.000012589 -0.000000889 -0.000020355 -0.000013911 0.000003211 -0.000021345 -0.000011288 0.000006391 -0.000014927 -0.000005927 0.000004022 -0.000003900 -0.000007338 -0.000004574 -0.000013859 -0.000014428 -0.000003527 -0.000024465 -0.000017127 0.000003579 -0.000025355 -0.000012479 0.000009857 -0.000014938 -0.000005566 0.000008752 419.17159999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:43CoO1C3O1C3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N334 CRAIGMI /home/michael/molsimp_comfiles/Co_3a1_27_VAC/Co_3a1_27_VAC.com auto generated ES64L-G09RevE.01 123 C1[X(C20H14CoN4O4)] UTPSSh Gen Freq #P Geom=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 0 419.17159999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:43CoO1C3O1C3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Co_3a1_27_VAC/Co_3a1_27_VAC.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 59 16 12 16 12 12 12 12 12 12 16 16 14 1 1 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 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 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 -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_VAC_HS.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 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 33 33 34 34 35 35 36 36 37 37 38 4 11 13 17 33 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 26 19 27 20 28 21 25 22 29 23 30 24 31 25 32 26 34 38 35 39 36 40 37 41 38 42 43 2.214 2.1633 2.074 2.1416 2.1588 1.2573 1.286 1.5154 1.3965 1.3394 1.3988 1.0837 1.3985 1.0849 1.3962 1.0837 1.5144 1.3396 1.2883 1.2559 1.3607 1.3145 1.3796 1.0828 1.4079 1.0848 1.4207 1.4335 1.3777 1.0853 1.4235 1.0853 1.3758 1.0851 1.4221 1.0851 1.3622 1.3499 1.3502 1.3922 1.0844 1.3966 1.0842 1.3966 1.0852 1.3925 1.0842 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 11 11 11 13 13 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 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 17 1 1 34 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 13 17 33 13 17 33 17 33 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 18 26 26 19 27 27 20 28 28 21 25 25 22 29 29 23 30 30 24 31 31 25 32 32 24 26 26 25 34 38 38 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 74.6155 89.3505 92.449 75.6177 89.2054 99.4076 109.4228 89.8278 125.5424 119.1769 115.2736 115.6285 125.6732 113.5239 120.7869 118.3275 120.2762 121.3944 120.0174 119.989 119.99 118.2478 121.4353 120.316 125.607 120.8881 113.4898 115.2374 119.3513 125.4053 116.442 119.6752 118.5727 121.7123 125.0465 113.2045 121.7488 122.0973 115.1316 122.7711 118.3339 120.5978 121.0681 124.609 116.2245 119.1665 119.6393 119.0776 121.2831 121.0235 119.892 119.0845 120.7965 119.2204 119.9832 119.3227 121.862 118.8153 120.0515 122.3058 117.6424 119.2883 121.1942 120.1336 118.4785 122.5087 116.1509 121.3404 118.8586 119.6968 121.4445 118.8085 120.5917 120.5998 118.8753 121.4289 119.6955 122.4696 116.0931 121.4364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 A83 A84 4 17 4 17 1 1 1 1 11 33 11 33 13 4 13 4 -1 -1 -2 -2 150.2332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7995 192.3473 160.4858 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 13 17 33 3 13 17 33 4 4 11 11 17 17 33 33 4 4 11 11 13 13 18 18 26 26 4 4 11 11 13 13 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 26 26 1 18 17 17 27 27 18 18 28 28 19 19 25 25 19 19 21 21 20 20 29 29 21 21 30 30 22 22 31 31 23 23 32 32 20 24 1 1 38 38 1 1 34 34 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 42 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 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 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 4 4 4 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 33 33 33 33 33 33 33 33 33 33 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 18 18 18 18 26 26 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 3 3 3 10 10 10 10 5 9 5 9 5 9 5 9 18 26 18 26 18 26 34 38 34 38 34 38 34 38 34 38 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 19 27 19 27 25 25 20 28 20 28 21 25 21 25 22 29 22 29 24 26 24 26 23 30 23 30 24 31 24 31 25 32 25 32 20 26 20 26 17 17 35 39 35 39 37 43 37 43 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 43 -10.4015 -120.7687 78.7454 -3.1604 7.2156 117.5124 -80.169 8.1445 -174.1101 175.7972 -6.4574 91.8588 -90.3959 -84.443 93.3023 110.7847 -69.3989 -37.0745 142.7419 37.3627 -142.8209 -38.2046 147.2283 136.354 -38.2131 -147.5182 27.3483 2.4629 177.3294 -72.9248 101.9416 -170.0896 10.9002 -4.7339 176.7189 174.3437 -4.2035 -177.845 1.6652 0.6044 -179.8855 -5.2985 177.0291 176.0753 -1.5971 0.5361 179.8489 -178.9684 0.3445 -0.715 178.9311 179.9722 -0.3817 178.2565 -0.234 -1.3937 -179.8842 -177.1936 1.9659 1.394 -179.4465 -176.2892 1.408 5.0489 -177.2539 -6.8153 174.0836 -179.9665 0.0505 0.232 -179.7511 -179.711 0.1123 -0.4029 179.7121 179.5788 -0.3061 -179.7974 0.2339 0.087 -179.8818 -179.9275 0.0562 0.0404 -179.9759 179.9023 0.0939 -0.0683 -179.8767 0.0146 179.9657 -179.9687 -0.0176 -0.0434 179.9024 -179.9949 -0.0491 0.0149 179.9517 -179.9305 0.0063 0.0405 179.8577 -179.8982 -0.0811 -0.273 179.9142 174.7606 -5.1625 -0.1886 179.8883 -174.8567 4.7947 0.1478 179.7992 0.0081 -179.8615 179.9273 0.0576 0.2127 -179.78 -179.92 0.0874 -0.2506 179.9421 179.742 -0.0653 0.0719 -179.5612 179.8827 0.2496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00097 0.00221 0.00358 0.00409 0.00480 0.00674 0.01125 0.01234 0.01373 0.01476 0.01545 0.01561 0.01624 0.01694 0.01724 0.01819 0.01983 0.02035 0.02061 0.02162 0.02183 0.02274 0.02370 0.02394 0.02403 0.02434 0.02483 0.02521 0.02534 0.02605 0.02662 0.02706 0.02767 0.02781 0.02899 0.02952 0.02968 0.03166 0.03666 0.03929 0.04255 0.04710 0.05212 0.05275 0.06045 0.06517 0.07834 0.08820 0.10337 0.10419 0.10596 0.10809 0.10886 0.10950 0.11128 0.11313 0.12141 0.12156 0.12173 0.12398 0.12409 0.12811 0.13238 0.14479 0.17763 0.17987 0.18621 0.18804 0.19203 0.19340 0.19572 0.19625 0.19989 0.20124 0.20670 0.20723 0.20898 0.21288 0.24431 0.25949 0.27135 0.28353 0.28948 0.29079 0.29284 0.35362 0.35895 0.36428 0.36485 0.36571 0.36599 0.36633 0.36699 0.36739 0.36813 0.36838 0.36867 0.36965 0.37037 0.37182 0.37355 0.38801 0.40099 0.40522 0.42069 0.42663 0.43117 0.44471 0.44788 0.44968 0.46417 0.47779 0.48290 0.48697 0.49462 0.49481 0.50909 0.51315 0.53082 0.53342 0.69353 0.69524 Angle between quadratic step and forces= 69.64 degrees. 1 2 0.00024768 0.00000007 0.00000003 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 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 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 4.18385 4.08803 3.91929 4.04703 4.07963 2.37586 2.43021 2.86365 2.63899 2.53111 2.64338 2.04786 2.64277 2.05020 2.63848 2.04788 2.86177 2.53140 2.43454 2.37323 2.57134 2.48400 2.60698 2.04625 2.66059 2.04996 2.68474 2.70885 2.60348 2.05100 2.69010 2.05090 2.59994 2.05057 2.68735 2.05047 2.57425 2.55100 2.55156 2.63091 2.04920 2.63911 2.04885 2.63914 2.05071 2.63144 2.04883 2.04891 1.30229 1.55946 1.61354 1.31978 1.55693 1.73499 1.90979 1.56779 2.19113 2.08003 2.01190 2.01810 2.19341 1.98137 2.10813 2.06521 2.09922 2.11873 2.09470 2.09420 2.09422 2.06381 2.11945 2.09991 2.19226 2.10990 1.98077 2.01127 2.08307 2.18874 2.03230 2.08873 2.06948 2.12428 2.18247 1.97579 2.12492 2.13100 2.00943 2.14276 2.06532 2.10483 2.11304 2.17484 2.02850 2.07985 2.08810 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0.00001 0.00018 0.00020 0.00000 0.00002 -0.00017 -0.00016 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 4.18391 4.08808 3.91924 4.04704 4.07965 2.37586 2.43021 2.86364 2.63899 2.53111 2.64338 2.04786 2.64277 2.05020 2.63848 2.04788 2.86177 2.53140 2.43453 2.37324 2.57135 2.48399 2.60697 2.04625 2.66059 2.04996 2.68474 2.70884 2.60348 2.05100 2.69010 2.05090 2.59994 2.05057 2.68735 2.05047 2.57425 2.55100 2.55155 2.63091 2.04920 2.63911 2.04885 2.63914 2.05071 2.63144 2.04883 2.04891 1.30229 1.55940 1.61351 1.31978 1.55693 1.73511 1.90981 1.56781 2.19112 2.08003 2.01191 2.01805 2.19340 1.98137 2.10813 2.06521 2.09921 2.11873 2.09470 2.09420 2.09422 2.06382 2.11945 2.09991 2.19225 2.10989 1.98077 2.01128 2.08307 2.18873 2.03227 2.08872 2.06949 2.12428 2.18238 1.97588 2.12492 2.13100 2.00942 2.14277 2.06532 2.10483 2.11304 2.17484 2.02850 2.07985 2.08810 2.07830 2.11679 2.11226 2.09251 2.07842 2.10830 2.08079 2.09410 2.08257 2.12689 2.07372 2.09529 2.13464 2.05325 2.08197 2.11508 2.09690 2.06785 2.13818 2.02721 2.11779 2.07447 2.08910 2.11960 2.07360 2.10472 2.10486 2.07477 2.11933 2.08908 2.13749 2.02620 2.11947 2.62208 3.17291 3.35718 2.80093 -0.18169 -2.10801 1.37425 -0.05525 0.12599 2.05106 -1.39915 0.14221 -3.03872 3.06822 -0.11272 1.60322 -1.57771 -1.47371 1.62854 1.93350 -1.21125 -0.64711 2.49132 0.65206 -2.49269 -0.66738 2.56924 2.37934 -0.66722 -2.57518 0.47699 0.04250 3.09466 -1.27327 1.77889 -2.96843 0.19045 -0.08277 3.08418 3.04271 -0.07352 -3.10397 0.02907 0.01055 -3.13960 -0.09246 3.08975 3.07312 -0.02786 0.00934 3.13894 -3.12360 0.00600 -0.01247 3.12295 3.14112 -0.00665 3.11117 -0.00408 -0.02432 -3.13956 -3.09254 0.03439 0.02441 -3.13185 -3.07685 0.02456 0.08809 -3.09368 -0.11903 3.03824 -3.14097 0.00093 0.00404 -3.13725 -3.13659 0.00197 -0.00703 3.13658 3.13424 -0.00534 -3.13805 0.00409 0.00152 -3.13952 -3.14032 0.00099 0.00071 -3.14117 3.13987 0.00162 -0.00120 -3.13945 0.00026 3.14099 -3.14104 -0.00031 -0.00077 3.13988 -3.14151 -0.00086 0.00026 3.14076 -3.14038 0.00011 0.00071 3.13911 -3.13981 -0.00141 -0.00476 3.14010 3.05033 -0.08990 -0.00329 3.13967 -3.05199 0.08352 0.00257 3.13808 0.00015 -3.13917 3.14031 0.00099 0.00370 -3.13776 -3.14020 0.00152 -0.00437 3.14058 3.13709 -0.00114 0.00126 -3.13393 3.13955 0.00436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001775 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.518404e-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 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 33 33 34 34 35 35 36 36 37 37 38 4 11 13 17 33 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 26 19 27 20 28 21 25 22 29 23 30 24 31 25 32 26 34 38 35 39 36 40 37 41 38 42 43 2.214 2.1633 2.074 2.1416 2.1588 1.2573 1.286 1.5154 1.3965 1.3394 1.3988 1.0837 1.3985 1.0849 1.3962 1.0837 1.5144 1.3396 1.2883 1.2559 1.3607 1.3145 1.3796 1.0828 1.4079 1.0848 1.4207 1.4335 1.3777 1.0853 1.4235 1.0853 1.3758 1.0851 1.4221 1.0851 1.3622 1.3499 1.3502 1.3922 1.0844 1.3966 1.0842 1.3966 1.0852 1.3925 1.0842 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 11 11 11 13 13 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 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 17 1 1 34 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 13 17 33 13 17 33 17 33 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 18 26 26 19 27 27 20 28 28 21 25 25 22 29 29 23 30 30 24 31 31 25 32 32 24 26 26 25 34 38 38 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 74.6155 89.3505 92.449 75.6177 89.2054 99.4076 109.4228 89.8278 125.5424 119.1769 115.2736 115.6285 125.6732 113.5239 120.7869 118.3275 120.2762 121.3944 120.0174 119.989 119.99 118.2478 121.4353 120.316 125.607 120.8881 113.4898 115.2374 119.3513 125.4053 116.442 119.6752 118.5727 121.7123 125.0465 113.2045 121.7488 122.0973 115.1316 122.7711 118.3339 120.5978 121.0681 124.609 116.2245 119.1665 119.6393 119.0776 121.2831 121.0235 119.892 119.0845 120.7965 119.2204 119.9832 119.3227 121.862 118.8153 120.0515 122.3058 117.6424 119.2883 121.1942 120.1336 118.4785 122.5087 116.1509 121.3404 118.8586 119.6968 121.4445 118.8085 120.5917 120.5998 118.8753 121.4289 119.6955 122.4696 116.0931 121.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 A82 A83 4 17 4 1 1 1 11 33 11 13 4 13 -1 -1 -2 150.2332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7995 192.3473 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 13 17 33 3 13 17 33 4 4 11 11 17 17 33 33 4 4 11 11 13 13 18 18 26 26 4 4 11 11 13 13 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 26 26 1 18 17 17 27 27 18 18 28 28 19 19 25 25 19 19 21 21 20 20 29 29 21 21 30 30 22 22 31 31 23 23 32 32 20 24 1 1 38 38 1 1 34 34 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 1 1 1 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 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 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 4 4 4 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 33 33 33 33 33 33 33 33 33 33 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 18 18 18 18 26 26 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 3 3 3 10 10 10 10 5 9 5 9 5 9 5 9 18 26 18 26 18 26 34 38 34 38 34 38 34 38 34 38 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 19 27 19 27 25 25 20 28 20 28 21 25 21 25 22 29 22 29 24 26 24 26 23 30 23 30 24 31 24 31 25 32 25 32 20 26 20 26 17 17 35 39 35 39 37 43 37 43 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 -10.4015 -120.7687 78.7454 -3.1604 7.2156 117.5124 -80.169 8.1445 -174.1101 175.7972 -6.4574 91.8588 -90.3959 -84.443 93.3023 110.7847 -69.3989 -37.0745 142.7419 37.3627 -142.8209 -38.2046 147.2283 136.354 -38.2131 -147.5182 27.3483 2.4629 177.3294 -72.9248 101.9416 -170.0896 10.9002 -4.7339 176.7189 174.3437 -4.2035 -177.845 1.6652 0.6044 -179.8855 -5.2985 177.0291 176.0753 -1.5971 0.5361 179.8489 -178.9684 0.3445 -0.715 178.9311 179.9722 -0.3817 178.2565 -0.234 -1.3937 -179.8842 -177.1936 1.9659 1.394 -179.4465 -176.2892 1.408 5.0489 -177.2539 -6.8153 174.0836 -179.9665 0.0505 0.232 -179.7511 -179.711 0.1123 -0.4029 179.7121 179.5788 -0.3061 -179.7974 0.2339 0.087 -179.8818 -179.9275 0.0562 0.0404 -179.9759 179.9023 0.0939 -0.0683 -179.8767 0.0146 179.9657 -179.9687 -0.0176 -0.0434 179.9024 -179.9949 -0.0491 0.0149 179.9517 -179.9305 0.0063 0.0405 179.8577 -179.8982 -0.0811 -0.273 179.9142 174.7606 -5.1625 -0.1886 179.8883 -174.8567 4.7947 0.1478 179.7992 0.0081 -179.8615 179.9273 0.0576 0.2127 -179.78 -179.92 0.0874 -0.2506 179.9421 179.742 -0.0653 0.0719 -179.5612 179.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4.231091 0.000000 3.003109 1.257251 0.000000 2.213999 2.261474 1.286012 0.000000 2.974235 2.394714 1.515376 2.369437 0.000000 4.300287 2.944349 2.591283 3.681383 1.396494 0.000000 4.819184 4.333662 3.837683 4.760769 2.400153 1.398815 0.000000 4.289615 5.076019 4.268696 4.873597 2.761169 2.422756 1.398496 0.000000 2.958615 4.716093 3.661357 3.932198 2.339808 2.759191 2.398649 1.396223 0.000000 2.970113 5.921241 4.746638 4.650403 3.660140 4.265876 3.835156 2.589385 1.514384 0.000000 2.163290 5.896848 4.648766 4.205924 3.930454 4.872503 4.761313 3.682920 2.369970 1.288301 0.000000 4.197569 7.053994 5.921173 5.897069 4.715653 5.074113 4.332222 2.943400 2.394783 1.255861 2.260890 0.000000 2.073996 3.534974 2.389688 2.601321 1.339406 2.378864 2.747031 2.379952 1.339560 2.388499 2.598538 3.534606 0.000000 5.126972 2.705798 2.842102 4.089853 2.156510 1.083682 2.170337 3.413684 3.842465 5.347012 5.909573 6.149725 3.355920 0.000000 5.903801 5.041535 4.737583 5.753266 3.388769 2.156577 1.084918 2.156301 3.387555 4.735391 5.754678 5.040532 3.831947 2.505660 0.000000 5.110460 6.151779 5.349736 5.910347 3.844423 3.414001 2.170483 1.083693 2.156696 2.840502 4.092361 2.704981 3.356972 4.325630 2.506028 0.000000 2.141596 5.096248 4.001383 3.062797 4.181327 5.426817 5.939629 5.402348 4.152014 3.940502 3.022872 5.004484 3.441209 6.174514 6.978649 6.135345 0.000000 3.128044 5.772342 4.712457 4.036090 4.602555 5.634987 5.933492 5.307375 4.211983 3.904758 3.231724 4.759785 3.828092 6.415960 6.891636 5.895303 1.360694 0.000000 4.425354 6.730390 5.791586 5.089757 5.811619 6.780792 7.093351 6.518661 5.517018 5.177767 4.517438 5.901897 5.154884 7.478596 7.991863 7.049336 2.397818 1.379552 0.000000 4.909608 7.061351 6.216998 5.332018 6.547911 7.635986 8.131050 7.645967 6.561554 6.249185 5.409345 7.069331 5.991635 8.249170 9.067758 8.264811 2.772146 2.393550 1.407923 0.000000 6.323115 8.238831 7.490388 6.625581 7.876287 8.913716 9.409590 8.952193 7.920937 7.588688 6.769688 8.334342 7.377680 9.470801 10.305090 9.534504 4.189973 3.730418 2.504559 1.420704 0.000000 7.008628 8.765395 8.104491 7.142175 8.692805 9.803819 10.423863 10.025651 8.936201 8.627784 7.705783 9.445289 8.262057 10.299784 11.348713 10.673364 4.963521 4.808567 3.737863 2.419172 1.377703 0.000000 6.556921 8.270284 7.645177 6.571605 8.410799 9.621598 10.365053 10.014640 8.844731 8.583531 7.559244 9.514253 8.023416 10.088068 11.340935 10.748524 4.723306 4.966096 4.218824 2.814013 2.438466 1.423542 0.000000 5.266604 7.144299 6.454438 5.317455 7.238248 8.506972 9.277430 8.925661 7.711393 7.485632 6.429292 8.487042 6.830244 9.003532 10.286393 9.699466 3.590600 4.118389 3.725604 2.473621 2.838004 2.434108 1.375826 0.000000 4.235807 6.433574 5.602266 4.534321 6.168128 7.401512 8.057806 7.634127 6.437897 6.189480 5.198311 7.163909 5.657748 7.983965 9.060928 8.365093 2.309868 2.697059 2.412612 1.433459 2.461342 2.801152 2.414864 1.422084 0.000000 2.921069 5.462501 4.520143 3.379162 5.065215 6.373710 7.051534 6.620742 5.363748 5.173033 4.148837 6.246461 4.502012 7.004904 8.094657 7.401958 1.314478 2.337017 2.785873 2.449016 3.723697 4.162808 3.637521 2.382340 1.362232 0.000000 3.146774 5.771493 4.671853 4.232517 4.216259 5.086454 5.167945 4.425047 3.423214 3.091586 2.710912 3.845072 3.333191 5.951003 6.085941 4.916772 2.067728 1.082827 2.166295 3.399798 4.656575 5.816653 6.042268 5.195252 3.775700 3.273129 0.000000 5.272837 7.427453 6.519580 5.957831 6.378812 7.191272 7.355989 6.749422 5.897110 5.527698 5.047962 6.071360 5.726835 7.889162 8.167609 7.157446 3.376523 2.145562 1.084794 2.176093 2.785032 4.148942 4.910930 4.636508 3.416538 3.869893 2.517951 0.000000 6.990460 8.860796 8.113389 7.353892 8.361108 9.291757 9.677148 9.191685 8.256495 7.896943 7.192922 8.523501 7.847934 9.857440 10.511677 9.687599 4.853799 4.119545 2.755866 2.166822 1.085340 2.151494 3.430306 3.923335 3.441874 4.607673 4.884927 2.594561 0.000000 8.090390 9.735992 9.122315 8.186675 9.716735 10.793022 11.402696 11.014206 9.956073 9.634812 8.732562 10.408679 9.307742 11.262312 12.302186 11.637479 6.032001 5.796207 4.633607 3.406507 2.136876 1.085289 2.169407 3.404371 3.886220 5.247558 6.767255 4.873609 2.482193 0.000000 7.400028 8.948040 8.401699 7.305359 9.272839 10.502029 11.307565 10.995494 9.811518 9.564642 8.505482 10.516567 8.935310 10.921882 12.288333 11.756199 5.685006 6.022343 5.303937 3.898859 3.408841 2.170738 1.085115 2.136011 3.404006 4.515411 7.102451 5.981217 4.312800 2.480822 0.000000 5.206432 6.973517 6.337587 5.135063 7.258677 8.578996 9.435504 9.132101 7.884598 7.707733 6.605337 8.772131 6.904145 9.038730 10.465694 9.958606 3.902090 4.715768 4.576644 3.448720 3.922935 3.430312 2.155536 1.085061 2.164980 2.589768 5.752644 5.559103 5.008233 4.314493 2.490951 0.000000 2.158846 4.625032 3.635134 3.157671 3.603415 4.716792 5.213712 4.793824 3.697483 3.817704 3.296544 4.863952 2.989174 5.443694 6.207759 5.562308 4.237761 5.270798 6.564527 6.957909 8.348411 8.894374 8.241759 6.882501 6.096622 4.737182 5.189147 7.411288 9.078760 9.978183 8.947446 6.545109 0.000000 3.082498 5.659168 4.680304 4.387911 4.284615 5.157277 5.333223 4.720241 3.763245 3.654120 3.358343 4.432360 3.515848 5.964264 6.240101 5.278646 5.136890 5.997776 7.327533 7.859766 9.258379 9.885267 9.305408 7.968494 7.113041 5.779977 5.736892 8.079849 9.919346 10.964010 10.039770 7.678948 1.349931 0.000000 4.410397 6.380144 5.581221 5.416648 5.230602 5.919365 6.070978 5.590160 4.864394 4.857451 4.699178 5.473461 4.671893 6.605731 6.850582 6.072209 6.488177 7.383938 8.712056 9.206509 10.598118 11.169367 10.511968 9.157854 8.392792 7.050308 7.115915 9.471245 11.285860 12.247653 11.186763 8.770402 2.404300 1.392216 0.000000 4.948119 6.179701 5.595597 5.453718 5.552516 6.247095 6.643333 6.419756 5.735890 5.953779 5.724137 6.699468 5.279610 6.746920 7.395215 7.030443 7.020422 8.058087 9.356398 9.707900 11.078152 11.525324 10.735785 9.362121 8.750764 7.401705 7.909302 10.194055 11.845309 12.600621 11.319161 8.842007 2.793041 2.401143 1.396559 0.000000 4.399768 5.203986 4.713142 4.474806 5.017665 5.868962 6.538929 6.470095 5.683706 6.051346 5.677605 6.996297 4.922638 6.268781 7.362772 7.248484 6.360643 7.507657 8.745773 8.962098 10.298290 10.652418 9.789009 8.416455 7.910143 6.581779 7.502049 9.650334 11.122354 11.718022 10.321527 7.833053 2.404357 2.741507 2.404274 1.396575 0.000000 3.067642 4.344158 3.643696 3.203166 4.030686 5.100642 5.842069 5.702230 4.743160 5.091026 4.590795 6.161855 3.831289 5.601543 6.778990 6.555785 4.980443 6.143981 7.365989 7.582134 8.925774 9.318344 8.510447 7.136082 6.557546 5.219586 6.193177 8.281583 9.739340 10.390364 9.101623 6.629400 1.350227 2.320275 2.742007 2.401605 1.392498 0.000000 3.075109 6.143216 5.056701 4.765060 4.418612 5.233673 5.171677 4.304699 3.308114 2.851071 2.630748 3.477487 3.400110 6.162047 6.073792 4.706277 4.948510 5.614659 6.940526 7.606637 8.998128 9.732146 9.285702 8.000148 7.023994 5.752075 5.229658 7.597916 9.572358 10.797038 10.087627 7.840609 2.070884 1.084389 2.164399 3.396738 3.825112 3.282658 0.000000 5.222227 7.305004 6.494328 6.389328 5.970692 6.519278 6.462434 5.874816 5.281376 5.136154 5.118460 5.516507 5.337483 7.240606 7.151323 6.177981 7.254381 8.045194 9.377118 9.952165 11.342098 11.966722 11.363922 10.028163 9.215280 7.893887 7.684203 10.071334 11.980876 13.038954 12.061592 9.681347 3.372745 2.146939 1.084203 2.169253 3.400139 3.825444 2.493403 0.000000 6.032679 6.992881 6.521681 6.451730 6.476901 7.051330 7.408998 7.244131 6.675441 6.910538 6.743940 7.571405 6.278964 7.474264 8.070368 7.796691 8.103650 9.141913 10.441362 10.782711 12.146989 12.567149 11.742103 10.369517 9.803427 8.459873 8.977889 11.276542 12.923621 13.638578 12.289614 9.805242 3.878227 3.392038 2.161151 1.085190 2.161251 3.392513 4.308434 2.514446 0.000000 5.206260 5.374432 5.110920 4.907883 5.632770 6.436764 7.236187 7.319699 6.589322 7.055454 6.666400 8.034202 5.728094 6.680609 8.013589 8.143480 7.048775 8.248542 9.433564 9.543208 10.834813 11.087949 10.137923 8.784140 8.413664 7.130398 8.318075 10.372485 11.703215 12.133349 10.585625 8.110083 3.372924 3.824946 3.400032 2.169098 1.084195 2.147172 4.907942 4.319431 2.514337 0.000000 3.046980 3.774361 3.186390 2.578966 3.964851 5.128547 6.068499 6.060481 5.076458 5.523526 4.937261 6.688396 3.957560 5.516386 7.023575 7.003169 4.653807 5.888473 7.011742 7.086127 8.377445 8.678275 7.809531 6.449715 5.983359 4.700827 6.085406 7.974533 9.236545 9.733757 8.352664 5.892334 2.070382 3.282040 3.825405 3.397573 2.165525 1.084238 4.136617 4.908209 4.309532 2.495143 0.000000 C20H14CoN4O4(4) 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 0 419.17159999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:43CoO1C3O1C3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2430253 0.1027096 0.0943201 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= 14706 NPrTT= 82371 LenC2= 11594 LenP2D= 36950. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 523 RedAO= T EigKep= 5.31D-05 NBF= 523 NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 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= 536 536 536 536 536 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1435.75263780334 -1435.75263780 1 3.7563 1.368939821580e+03 -9.110500394199e+03 3.426644375333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 959706 IEndB= 959706 NGot= 13421772800 MDV= 13421127011 LenX= 13421127011 LenY= 13420817319 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. 3.7563 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 13421771320 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= 660000000 NMat= 132 IRICut= 330 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 8.81D-14 1.00D-09 XBig12= 1.02D+03 9.36D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 8.81D-14 1.00D-09 XBig12= 2.46D+02 2.57D+00. 129 vectors produced by pass 2 Test12= 8.81D-14 1.00D-09 XBig12= 1.78D+00 1.40D-01. 129 vectors produced by pass 3 Test12= 8.81D-14 1.00D-09 XBig12= 1.60D-02 1.35D-02. 129 vectors produced by pass 4 Test12= 8.81D-14 1.00D-09 XBig12= 1.31D-04 1.92D-03. 129 vectors produced by pass 5 Test12= 8.81D-14 1.00D-09 XBig12= 8.07D-07 8.16D-05. 97 vectors produced by pass 6 Test12= 8.81D-14 1.00D-09 XBig12= 4.41D-09 5.03D-06. 25 vectors produced by pass 7 Test12= 8.81D-14 1.00D-09 XBig12= 1.46D-11 3.12D-07. 3 vectors produced by pass 8 Test12= 8.81D-14 1.00D-09 XBig12= 8.05D-14 1.76D-08. 3 vectors produced by pass 9 Test12= 8.81D-14 1.00D-09 XBig12= 1.74D-15 4.39D-09. 3 vectors produced by pass 10 Test12= 8.81D-14 1.00D-09 XBig12= 4.80D-16 3.82D-09. 2 vectors produced by pass 11 Test12= 8.81D-14 1.00D-09 XBig12= 2.76D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 907 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 411.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O V V V V V -0.265062 -0.262845 -0.259894 -0.259518 -0.249790 -0.238238 -0.237539 -0.227507 -0.098650 -0.076555 -0.071068 -0.053724 -0.052260 2.087261 3.297947 3.054594 1.420903 2.394062 2.752338 2.251514 4.085100 1.701541 1.833499 1.589223 1.543185 1.556707 beta 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O V V V V V V V V -0.255144 -0.249224 -0.239323 -0.235528 -0.231909 -0.099141 -0.080749 -0.075871 -0.068871 -0.058214 -0.054306 -0.048843 -0.036812 2.479950 2.371925 2.894975 5.067716 5.853719 1.929312 5.530406 2.307949 2.531301 3.311089 3.761535 4.015394 5.747160 1.368939821580D+03 468.547 54.176 418.561 -11.131 -65.142 346.654 546.598 64.163 501.105 -15.442 -81.000 400.158 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 Co O C O C C C C C C O O N H H 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 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 0.00234 0.00006 0.04777 -0.00200 0.00221 -0.00050 0.00204 -0.00223 0.00020 0.05318 0.00247 0.09114 0.00043 0.00009 0.00041 0.06566 0.00055 0.00097 -0.00055 0.00036 -0.00030 0.00023 -0.00029 0.00431 0.01672 0.00023 0.00017 -0.00001 0.00003 0.00001 0.00004 0.04775 -0.00007 0.00117 -0.00025 0.00196 0.00147 0.00047 0.00014 0.00003 0.00016 0.00063 0.00124 -0.47356 0.02387 -9.65324 -0.74831 0.82819 -0.18893 0.76584 -0.83698 0.07544 -10.74541 -0.49871 9.81589 0.63372 0.12817 0.61630 7.07131 0.20724 0.36171 -0.20788 0.13498 -0.11313 0.08600 -0.10741 1.61369 1.80106 0.34684 0.25177 -0.01366 0.04692 0.01717 0.05437 5.14283 -0.02788 0.43811 -0.09506 0.73392 0.55099 0.69530 0.21000 0.04741 0.23777 0.93321 0.00044 -0.16898 0.00852 -3.44452 -0.26701 0.29552 -0.06742 0.27327 -0.29865 0.02692 -3.83423 -0.17795 3.50255 0.22613 0.04573 0.21991 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.047783 0.013453 0.008520 -0.012272 0.015721 0.004381 0.010047 0.007807 0.030573 0.020936 0.026367 0.021809 0.119531 0.002223 0.002643 0.004714 -0.053243 -0.021223 -0.006424 -0.002427 -0.000945 -0.000043 0.000927 0.002609 0.000062 0.002262 -0.018757 -0.004332 -0.001178 -0.000005 0.000939 0.003871 -0.091024 -0.007044 -0.005755 -0.005510 -0.009216 -0.023145 -0.000575 -0.001930 -0.002613 -0.004438 -0.015470 -0.151055 0.012813 0.012884 -0.000036 0.023165 0.006272 0.004642 0.001097 -0.000776 -0.003304 -0.067746 0.002647 0.071331 0.003637 0.001451 -0.000106 -0.006682 0.000669 0.000812 -0.000126 -0.000190 -0.000441 -0.000379 -0.001034 -0.002559 -0.015446 0.002020 0.000309 -0.000043 -0.000150 -0.000358 -0.001148 -0.012983 -0.015514 -0.004083 -0.001394 0.001278 0.008261 -0.021000 -0.003358 -0.000374 0.001474 0.007868 -0.112614 0.011829 0.004216 -0.110318 0.010388 0.008090 0.002144 0.003476 -0.005393 -0.014898 -0.170258 -0.000623 0.094004 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8614 18.7342 19.6753 26.8823 31.8094 50.5995 62.6215 75.1911 96.0395 104.7900 120.6668 127.8253 144.3090 168.8437 173.9631 181.1330 184.7030 192.3365 214.5765 231.1450 239.1925 272.8443 289.0756 371.9076 381.8046 384.5885 389.4162 417.7389 432.1437 444.9449 475.9129 476.8788 484.5708 523.0933 530.2517 531.5429 580.8104 631.0225 637.8693 651.9937 660.4920 665.3485 691.9173 709.1978 712.4870 765.9601 767.8112 769.9057 782.5031 797.3378 797.4230 808.3315 837.0645 858.1755 867.1037 894.9648 897.9611 912.9145 957.3846 972.2450 974.1258 988.5709 1002.9680 1004.1105 1021.1390 1026.5114 1030.2747 1031.0519 1033.6983 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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) 0 4-A -1435.7526378 3.756266 0. 3.750016 1.768E-10 1.291E-5 0.3100622 0.3351647 C01 [X(C20H14Co1N4O4)] -2.0899463 -0.2012072 0.969456 1.8252215 -0.0330595 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