Gaussian 09 GINC-N322 CRAIGMI /home/michael/molsimp_comfiles/Co_31a_18_VAC/Co_31a_18_VAC.com auto generated ES64L-G09RevE.01 20-Apr-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 144 C1[X(C24H18CoN4O3)] C1[X(C24H18CoN4O3)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) 451.2149999999998 0 4 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/81559/Gau-21625.inp" -scrdir="/localscratch/81559/" chk=Co_31a_18_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_31a_18_VAC/Co_31a_18_VAC.com auto ge 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 59 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 14 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 29 29 30 30 31 31 32 32 33 33 34 40 40 41 41 42 42 43 43 44 44 45 4 18 19 29 40 3 4 5 6 20 7 21 8 22 9 23 10 20 11 24 12 19 13 17 14 25 15 26 16 27 17 28 18 20 30 34 31 35 32 36 33 37 34 38 39 41 45 42 46 43 47 44 48 45 49 50 2.0418 2.0369 2.1 2.1 2.1 1.221 1.2755 1.499 1.4153 1.419 1.4097 1.0827 1.4023 1.0823 1.3909 1.0822 1.3797 1.3531 1.452 1.0299 1.5387 1.4713 1.4145 1.4194 1.3954 1.0818 1.3911 1.0832 1.3918 1.0822 1.4004 1.0833 1.3368 1.339 1.3678 1.3684 1.3977 1.0796 1.3939 1.0822 1.3929 1.0824 1.396 1.0826 1.0785 1.3691 1.3701 1.3967 1.0768 1.3924 1.0824 1.3924 1.0823 1.3969 1.0824 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 4 18 18 18 19 29 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 1 1 1 11 5 5 9 1 1 30 29 29 31 30 30 32 31 31 33 32 32 34 29 29 33 1 1 41 40 40 42 41 41 43 42 42 44 43 43 45 40 40 44 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 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 19 29 40 19 29 40 40 40 4 5 5 3 6 20 20 7 21 21 8 22 22 9 23 23 10 20 20 11 24 24 12 19 19 13 17 17 14 25 25 15 26 26 16 27 27 17 28 28 16 18 18 17 11 20 20 9 19 19 30 34 34 31 35 35 32 36 36 33 37 37 34 38 38 33 39 39 41 45 45 42 46 46 43 47 47 44 48 48 45 49 49 44 50 50 83.4107 96.5893 90.0 84.7372 95.2628 90.0 90.0 90.0 119.186 120.7007 120.0491 119.7288 120.3477 122.5248 117.1228 120.7757 120.5368 118.6833 120.3484 119.8556 119.7932 117.7188 121.1098 121.171 128.2118 123.0934 108.676 106.8483 125.0893 127.7486 110.5 105.5804 117.1757 116.865 125.8485 117.2517 121.5508 120.9948 117.4528 120.1251 120.0236 119.8512 119.7219 120.1077 120.1647 120.6729 119.3626 119.962 120.6342 121.9192 117.4172 136.9519 130.4219 117.172 105.3674 120.9327 125.67 113.397 119.1578 120.6805 120.1595 120.62 120.319 119.0606 119.4248 120.3625 120.2127 119.6514 120.2511 120.0971 119.3768 120.3587 120.2643 120.7633 120.5395 118.6971 120.2167 120.0227 119.7577 120.9091 120.5814 118.5088 119.4327 120.3032 120.264 119.5883 120.207 120.2041 119.445 120.2512 120.3037 120.8636 120.7554 118.3803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A95 A96 A97 A98 4 19 4 19 1 1 1 1 18 29 18 29 19 4 19 4 -1 -1 -2 -2 168.1478 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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 19 29 40 3 19 29 40 4 4 18 18 40 40 11 11 20 20 4 4 18 18 40 40 4 4 18 18 19 19 29 29 2 5 2 2 4 4 3 3 20 20 3 3 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 20 20 8 8 10 10 9 9 24 24 10 10 19 19 10 10 12 12 11 11 17 17 11 11 13 13 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 28 12 16 1 1 11 11 1 1 34 34 1 1 30 30 29 29 35 35 30 30 36 36 31 31 37 37 32 32 38 38 1 1 45 45 1 1 41 41 40 40 46 46 41 41 47 47 42 42 48 48 43 43 49 49 1 1 1 4 1 1 1 1 1 1 1 1 1 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 19 19 19 19 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 4 4 4 18 18 18 18 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 40 40 4 4 5 5 5 5 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 20 30 30 30 30 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 41 41 41 41 45 45 45 45 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 3 3 3 17 17 17 17 11 20 11 20 11 20 30 34 30 34 30 34 30 34 30 34 41 45 41 45 41 45 41 45 1 1 6 20 6 20 7 21 7 21 9 19 9 19 8 22 8 22 9 23 9 23 10 20 10 20 11 24 11 24 5 19 5 19 12 19 12 19 13 17 13 17 1 20 1 20 14 25 14 25 16 18 16 18 15 26 15 26 16 27 16 27 17 28 17 28 12 18 12 18 1 1 5 9 5 9 31 35 31 35 33 39 33 39 32 36 32 36 33 37 33 37 34 38 34 38 29 39 29 39 42 46 42 46 44 50 44 50 43 47 43 47 44 48 44 48 45 49 45 49 40 50 40 50 -58.23 121.77 -148.23 -53.434 2.3703 -177.6297 92.3703 -166.0624 47.994 13.9376 -132.006 -76.0624 137.994 -178.6665 1.8841 35.3899 -144.0595 -12.6041 167.9465 167.3959 -12.0535 -102.6041 77.9465 -159.2634 21.3565 32.5888 -146.7913 117.3259 -62.0542 -62.6741 117.9458 -137.1435 45.7502 -3.6047 177.2089 173.4572 -5.7293 -178.4559 0.789 0.7734 -179.9817 178.2172 -1.5472 -0.994 179.2417 -0.0058 179.3802 -179.2644 0.1215 -0.5663 179.2014 -179.9527 -0.1849 178.5945 0.356 -1.1731 -179.4116 -177.6555 -3.6768 0.7867 174.7655 0.4437 -179.7648 -178.0953 1.6961 -130.3031 -2.6809 55.9288 -176.449 -48.6043 133.61 -169.5538 12.6605 -145.2955 3.5947 -21.8026 127.0876 179.7191 0.1821 -2.2998 178.1633 179.9489 1.9742 2.1709 -175.8039 0.8951 -179.2277 -179.5522 0.3249 0.7117 179.8385 -179.1656 -0.0389 -0.823 178.597 -179.9492 -0.5292 -0.6618 177.4017 179.9217 -2.0148 -9.4938 172.4693 -29.8036 150.4166 176.4368 -3.343 -179.9462 -0.1954 -0.4938 179.257 -179.7756 0.3566 0.7805 -179.0874 -0.07 179.8965 -179.8238 0.1427 0.3462 -179.879 -179.6204 0.1544 -0.0684 179.7783 -179.8436 0.0031 -0.4974 179.3728 179.6557 -0.474 -179.9819 -0.3054 -0.6002 179.0764 -179.9584 0.3426 0.6586 -179.0404 0.1333 -179.955 -179.5498 0.3618 0.2758 -179.9911 -179.6359 0.0972 -0.2188 179.6793 -179.952 -0.0538 -0.2496 179.4565 179.8523 -0.4417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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= 18915 NPrTT= 104823 LenC2= 15112 LenP2D= 47056. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 581 RedAO= T EigKep= 2.79D-04 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Using GEDIIS/GDIIS optimizer. local minimum Step number 77 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00074 0.00165 0.00279 0.00330 0.00518 0.00814 0.00995 0.01049 0.01280 0.01434 0.01522 0.01613 0.01720 0.01804 0.01883 0.01931 0.01981 0.02002 0.02014 0.02035 0.02047 0.02098 0.02107 0.02120 0.02124 0.02130 0.02145 0.02156 0.02158 0.02170 0.02173 0.02183 0.02192 0.02199 0.02211 0.02230 0.02261 0.02345 0.02406 0.02491 0.02619 0.02816 0.02899 0.03382 0.04068 0.04795 0.04897 0.05878 0.06661 0.07876 0.09530 0.10028 0.11760 0.14526 0.15626 0.15818 0.15840 0.15912 0.15944 0.15971 0.15992 0.15997 0.16001 0.16009 0.16017 0.16040 0.16049 0.16054 0.16128 0.16156 0.16252 0.16601 0.17168 0.18056 0.19730 0.21902 0.21933 0.21989 0.22056 0.22158 0.22180 0.22436 0.23303 0.23396 0.23836 0.24016 0.24345 0.24558 0.24898 0.24960 0.26524 0.27375 0.31367 0.32069 0.33982 0.35547 0.35598 0.35621 0.35691 0.35704 0.35710 0.35714 0.35720 0.35723 0.35726 0.35742 0.35754 0.35772 0.35944 0.36207 0.36269 0.36641 0.37339 0.38286 0.39823 0.41471 0.41662 0.42213 0.42592 0.43121 0.43390 0.43625 0.44513 0.44603 0.44744 0.45514 0.45905 0.46080 0.46215 0.46348 0.46550 0.46707 0.46837 0.46971 0.49856 0.50683 0.51115 0.51769 0.53136 0.54128 0.56392 0.73789 0.94327 RFO step: Lambda=-1.51458243D-09. 1 2 0.00017369 0.00000002 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 3.99927 3.83025 3.85703 4.18735 4.08887 2.39008 2.43596 2.83810 2.65078 2.66312 2.65506 2.04969 2.64053 2.05090 2.63444 2.04971 2.61505 2.66842 2.59189 1.91266 2.73978 2.54007 2.67859 2.71989 2.61872 2.05294 2.65892 2.05020 2.61782 2.05361 2.68942 2.05360 2.49483 2.61384 2.54945 2.54871 2.63151 2.04995 2.63914 2.04920 2.63907 2.05088 2.63310 2.04901 2.04979 2.54988 2.54926 2.63161 2.05025 2.63965 2.04892 2.63883 2.05085 2.63182 2.04909 2.04951 1.51314 1.57153 1.57547 1.54158 1.57921 1.78320 1.91468 1.59219 2.13594 2.07089 2.07635 2.36463 2.10787 2.14671 2.02844 2.13501 2.06598 2.08219 2.12204 2.08003 2.08111 2.03107 2.12664 2.12547 2.30558 2.14106 1.83652 1.89964 2.18535 2.19778 2.16473 1.91507 2.20338 2.08024 2.12306 2.07981 2.13168 2.08697 2.06445 2.07613 2.09844 2.10862 2.10053 2.09547 2.08718 2.13490 2.10602 2.04227 2.04330 2.18311 2.05671 2.24933 2.21881 2.18935 1.87496 2.10870 2.27586 1.89856 2.09331 2.12475 2.06501 2.14127 2.02708 2.11484 2.07292 2.09108 2.11919 2.07356 2.10482 2.10481 2.07359 2.11900 2.09059 2.14003 2.02625 2.11691 2.09530 2.12013 2.06775 2.13871 2.02700 2.11747 2.07345 2.09091 2.11882 2.07408 2.10466 2.10445 2.07384 2.11933 2.09001 2.13854 2.02555 2.11909 3.05472 3.08468 2.94209 3.50719 -0.00243 2.77357 -1.91742 -0.31985 -0.31493 -3.08723 1.60145 3.11546 -0.01230 0.17338 -2.95439 -1.61262 1.54280 -2.57750 0.71311 0.85497 -2.13760 0.84132 -2.31743 -2.51761 0.60683 -0.73417 2.39027 -2.53039 0.60525 0.62527 -2.52228 2.24156 -0.90598 -0.95876 2.17688 -3.11486 0.02138 -0.01385 3.10759 3.13289 -0.02886 3.11926 -0.01801 -0.00349 -3.14076 -3.11189 0.01544 0.01040 3.13773 -0.00430 -3.14045 3.13294 -0.00322 0.00492 -3.13464 3.14106 0.00151 -3.13201 0.00218 0.00754 -3.14145 3.13600 0.02358 0.00086 -3.11155 -0.01017 -3.14029 3.12573 -0.00440 -3.13719 0.00309 -0.02503 3.11525 -0.14046 2.98810 3.00266 -0.15195 -3.13560 -0.00581 0.00464 3.13443 3.12563 -0.03051 -0.00327 3.12379 -3.12230 0.00620 0.00627 3.13477 -0.00143 3.13569 -3.12866 0.00846 0.00293 3.14016 -3.13417 0.00306 0.00036 3.13969 -3.13689 0.00244 -0.00495 -3.13443 3.13883 0.00935 0.27871 -2.87606 0.00772 3.13637 -3.12232 0.00633 3.12211 -0.02118 -0.00291 3.13698 -3.12398 0.01675 0.00073 3.14146 0.00165 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0.00002 0.00000 0.00001 0.00004 0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00001 0.00007 -0.00004 0.00004 -0.00006 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00014 -0.00018 -0.00014 -0.00018 0.00004 0.00001 0.00004 0.00001 -0.00008 -0.00010 -0.00004 -0.00006 0.00011 0.00014 0.00007 0.00011 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00006 -0.00009 -0.00003 -0.00006 0.00002 0.00006 0.00004 -0.00005 0.00008 -0.00001 -0.00009 -0.00008 0.00004 0.00005 0.00010 0.00011 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00017 -0.00018 0.00003 0.00002 0.00017 0.00018 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 3.99936 3.83021 3.85699 4.18732 4.08882 2.39008 2.43596 2.83810 2.65079 2.66312 2.65506 2.04969 2.64053 2.05090 2.63444 2.04971 2.61505 2.66842 2.59189 1.91266 2.73977 2.54007 2.67858 2.71990 2.61872 2.05294 2.65892 2.05020 2.61782 2.05361 2.68941 2.05360 2.49483 2.61384 2.54945 2.54871 2.63151 2.04995 2.63914 2.04920 2.63908 2.05088 2.63310 2.04901 2.04978 2.54987 2.54925 2.63161 2.05026 2.63965 2.04892 2.63884 2.05085 2.63183 2.04909 2.04951 1.51316 1.57151 1.57553 1.54157 1.57921 1.78323 1.91454 1.59222 2.13593 2.07087 2.07637 2.36457 2.10786 2.14672 2.02844 2.13500 2.06598 2.08219 2.12204 2.08003 2.08111 2.03107 2.12664 2.12547 2.30559 2.14106 1.83652 1.89964 2.18534 2.19780 2.16473 1.91508 2.20337 2.08024 2.12305 2.07982 2.13168 2.08696 2.06446 2.07613 2.09844 2.10861 2.10054 2.09546 2.08718 2.13489 2.10602 2.04227 2.04330 2.18309 2.05672 2.24933 2.21880 2.18936 1.87496 2.10871 2.27585 1.89856 2.09336 2.12469 2.06501 2.14126 2.02707 2.11485 2.07291 2.09107 2.11920 2.07356 2.10482 2.10480 2.07359 2.11899 2.09060 2.14002 2.02624 2.11692 2.09530 2.12011 2.06776 2.13870 2.02700 2.11748 2.07345 2.09092 2.11882 2.07409 2.10465 2.10445 2.07383 2.11933 2.09002 2.13854 2.02554 2.11910 3.05474 3.08468 2.94198 3.50707 -0.00255 2.77356 -1.91740 -0.32007 -0.31504 -3.08747 1.60119 3.11543 -0.01229 0.17345 -2.95427 -1.61257 1.54289 -2.57747 0.71297 0.85496 -2.13779 0.84130 -2.31757 -2.51772 0.60659 -0.73425 2.39006 -2.53019 0.60524 0.62545 -2.52231 2.24172 -0.90603 -0.95858 2.17686 -3.11468 0.02156 -0.01390 3.10749 3.13285 -0.02895 3.11920 -0.01806 -0.00350 -3.14076 -3.11181 0.01543 0.01043 3.13767 -0.00431 -3.14045 3.13290 -0.00323 0.00493 -3.13462 3.14107 0.00152 -3.13197 0.00218 0.00758 -3.14145 3.13595 0.02362 0.00085 -3.11148 -0.01021 -3.14025 3.12566 -0.00438 -3.13719 0.00309 -0.02511 3.11517 -0.14060 2.98793 3.00252 -0.15213 -3.13556 -0.00581 0.00469 3.13444 3.12555 -0.03060 -0.00331 3.12372 -3.12220 0.00634 0.00634 3.13488 -0.00144 3.13568 -3.12865 0.00847 0.00294 3.14018 -3.13414 0.00309 0.00038 3.13967 -3.13688 0.00242 -0.00501 -3.13452 3.13880 0.00929 0.27874 -2.87600 0.00776 3.13633 -3.12225 0.00632 3.12203 -0.02126 -0.00287 3.13703 -3.12389 0.01686 0.00069 3.14144 0.00163 -3.13908 -3.13819 0.00429 0.00176 -3.14033 -3.14073 0.00037 -0.00377 3.13880 3.13832 -0.00230 0.00262 -3.13808 -3.13993 0.00255 3.13559 -0.00744 -0.00003 3.14013 -3.13586 0.00353 -0.00034 3.13906 -0.00056 -3.14147 -3.14065 0.00162 0.00149 -3.14086 -3.14080 0.00004 -0.00183 3.14074 3.14052 -0.00010 0.00128 -3.13800 -3.14127 0.00264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001030 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.428565e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 29 29 30 30 31 31 32 32 33 33 34 40 40 41 41 42 42 43 43 44 44 45 4 18 19 29 40 3 4 5 6 20 7 21 8 22 9 23 10 20 11 24 12 19 13 17 14 25 15 26 16 27 17 28 18 20 30 34 31 35 32 36 33 37 34 38 39 41 45 42 46 43 47 44 48 45 49 50 2.1163 2.0269 2.0411 2.2159 2.1637 1.2648 1.2891 1.5019 1.4027 1.4093 1.405 1.0846 1.3973 1.0853 1.3941 1.0847 1.3838 1.4121 1.3716 1.0121 1.4498 1.3441 1.4174 1.4393 1.3858 1.0864 1.407 1.0849 1.3853 1.0867 1.4232 1.0867 1.3202 1.3832 1.3491 1.3487 1.3925 1.0848 1.3966 1.0844 1.3965 1.0853 1.3934 1.0843 1.0847 1.3493 1.349 1.3926 1.0849 1.3968 1.0842 1.3964 1.0853 1.3927 1.0843 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 4 18 18 18 19 29 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 1 1 1 11 5 5 9 1 1 30 29 29 31 30 30 32 31 31 33 32 32 34 29 29 33 1 1 41 40 40 42 41 41 43 42 42 44 43 43 45 40 40 44 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 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 19 29 40 19 29 40 40 40 4 5 5 3 6 20 20 7 21 21 8 22 22 9 23 23 10 20 20 11 24 24 12 19 19 13 17 17 14 25 25 15 26 26 16 27 27 17 28 28 16 18 18 17 11 20 20 9 19 19 30 34 34 31 35 35 32 36 36 33 37 37 34 38 38 33 39 39 41 45 45 42 46 46 43 47 47 44 48 48 45 49 49 44 50 50 86.6967 90.0423 90.2678 88.326 90.4822 102.1696 109.7032 91.2258 122.3801 118.6532 118.966 135.4831 120.7723 122.9972 116.2211 122.3268 118.3719 119.3008 121.5839 119.1768 119.2386 116.3716 121.8476 121.7807 132.1002 122.6738 105.225 108.8415 125.2114 125.9238 124.0302 109.7257 126.2441 119.1888 121.6426 119.1645 122.1365 119.5745 118.284 118.9532 120.2315 120.8147 120.3517 120.0613 119.5865 122.3205 120.6659 117.0134 117.0726 125.0828 117.8405 128.8772 127.1285 125.4405 107.4273 120.8197 130.397 108.7793 119.9376 121.739 118.3163 122.6854 116.1433 121.1712 118.7693 119.8099 121.4208 118.806 120.5975 120.5964 118.8081 121.4096 119.7822 122.6144 116.0955 121.2901 120.0516 121.4745 118.4731 122.539 116.1387 121.3222 118.8 119.8004 121.3996 118.836 120.5879 120.5761 118.8224 121.4286 119.749 122.5293 116.0556 121.4149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 A96 A97 4 19 4 1 1 1 18 29 18 19 4 19 -1 -1 -2 175.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.739 168.5692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 19 29 40 3 19 29 40 4 4 18 18 40 40 11 11 20 20 4 4 18 18 40 40 4 4 18 18 19 19 29 29 2 5 2 2 4 4 3 3 20 20 3 3 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 20 20 8 8 10 10 9 9 24 24 10 10 19 19 10 10 12 12 11 11 17 17 11 11 13 13 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 28 12 16 1 1 11 11 1 1 34 34 1 1 30 30 29 29 35 35 30 30 36 36 31 31 37 37 32 32 38 38 1 1 45 45 1 1 41 41 40 40 46 46 41 41 47 47 42 42 48 48 43 43 49 1 1 1 4 1 1 1 1 1 1 1 1 1 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 19 19 19 19 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 4 4 4 18 18 18 18 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 40 40 4 4 5 5 5 5 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 20 30 30 30 30 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 41 41 41 41 45 45 45 45 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 3 3 3 17 17 17 17 11 20 11 20 11 20 30 34 30 34 30 34 30 34 30 34 41 45 41 45 41 45 41 45 1 1 6 20 6 20 7 21 7 21 9 19 9 19 8 22 8 22 9 23 9 23 10 20 10 20 11 24 11 24 5 19 5 19 12 19 12 19 13 17 13 17 1 20 1 20 14 25 14 25 16 18 16 18 15 26 15 26 16 27 16 27 17 28 17 28 12 18 12 18 1 1 5 9 5 9 31 35 31 35 33 39 33 39 32 36 32 36 33 37 33 37 34 38 34 38 29 39 29 39 42 46 42 46 44 50 44 50 43 47 43 47 44 48 44 48 45 49 45 49 40 50 40 -0.139 158.9138 -109.8602 -18.3258 -18.0439 -176.8855 91.7565 178.5029 -0.7049 9.9337 -169.274 -92.3965 88.3957 -147.6799 40.858 48.9864 -122.4757 48.2039 -132.7787 -144.2483 34.7691 -42.0648 136.9525 -144.9808 34.678 35.8251 -144.5161 128.4322 -51.909 -54.9327 124.7261 -178.4684 1.2252 -0.7934 178.0518 179.5015 -1.6534 178.7205 -1.0322 -0.1999 -179.9525 -178.2983 0.8847 0.5957 179.7786 -0.2464 -179.9346 179.504 -0.1842 0.2816 -179.6014 179.9696 0.0866 -179.4511 0.1247 0.4321 -179.9921 179.6794 1.3512 0.0495 -178.2788 -0.5829 -179.9256 179.091 -0.2518 -179.7476 0.1771 -1.4343 178.4904 -8.048 171.2057 172.04 -8.7063 -179.6565 -0.333 0.2661 179.5896 179.0853 -1.7479 -0.1871 178.9797 -178.8949 0.3551 0.359 179.609 -0.0821 179.6616 -179.2592 0.4845 0.1677 179.9178 -179.5745 0.1755 0.0206 179.8909 -179.7306 0.1396 -0.2835 -179.5894 179.8418 0.5359 15.9691 -164.7861 0.4421 179.701 -178.8959 0.363 178.884 -1.2135 -0.1667 179.7358 -178.9909 0.9599 0.0418 179.9926 0.0944 -179.8543 -179.8033 0.2479 0.1022 -179.9264 -179.9499 0.0215 -0.2179 179.8388 179.8108 -0.1325 0.1505 -179.7978 -179.9053 0.1464 179.6657 -0.4159 -0.0032 179.9152 -179.6814 0.192 -0.0174 179.856 -0.0319 -179.9932 -179.9462 0.0925 0.0858 -179.9583 -179.9535 0.0024 -0.105 179.9512 179.9391 -0.0047 0.0725 -179.7943 -179.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 21 22 23 24 25 26 27 28 35 36 37 38 39 46 47 48 49 50 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 41 42 43 44 45 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 18 6-31+g(d) 10 19 29 40 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 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 7 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 457 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 50 50 50 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. 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2.507192 0.000000 4.533760 8.812046 7.616390 6.643510 7.541087 8.802783 9.119386 8.270159 6.891599 5.883579 4.661588 3.416967 3.864601 3.412225 2.153046 1.086718 2.147398 2.541160 5.083517 6.452453 9.680561 10.183279 8.774067 6.178184 4.950812 4.313812 2.476129 0.000000 2.215852 5.101047 4.322955 3.065248 5.209674 6.572287 7.585065 7.517007 6.340961 6.322427 5.117484 5.240712 6.612726 7.189419 6.568961 5.208228 4.332976 3.015603 4.184470 5.076232 6.986215 8.601296 8.474432 7.210086 7.389903 8.274284 7.303994 4.970448 0.000000 3.116714 5.037382 4.524132 3.302083 5.678170 6.977509 8.131572 8.245257 7.163439 7.304064 6.157055 6.386622 7.766975 8.365792 7.738195 6.375963 5.520063 4.215065 5.095597 5.811047 7.219612 9.095533 9.257402 8.237843 8.510521 9.447711 8.447925 6.083196 1.349113 0.000000 4.454828 6.073417 5.729417 4.574176 6.961920 8.218942 9.413164 9.572952 8.506667 8.635208 7.467096 7.602728 8.958201 9.449515 8.692096 7.308859 6.615392 5.302050 6.440379 7.153824 8.377374 10.350872 10.589736 9.555591 9.755794 10.529059 9.300574 6.852777 2.405898 1.392535 0.000000 5.010179 7.031969 6.607874 5.441420 7.731404 9.010841 10.134102 10.190620 9.068890 9.065461 7.850735 7.815324 9.113002 9.466556 8.588719 7.213864 6.701031 5.424474 6.959119 7.784525 9.236951 11.094014 11.165716 9.927945 9.980511 10.530694 9.097314 6.630471 2.794649 2.400322 1.396571 0.000000 4.473726 7.070954 6.458148 5.284840 7.375049 8.684119 9.680962 9.585585 8.405893 8.261367 7.029045 6.869706 8.110614 8.401802 7.507023 6.158919 5.717610 4.509035 6.290914 7.226306 9.043662 10.674233 10.498870 9.058121 9.005050 9.449548 8.000892 5.578327 2.405478 2.739695 2.404221 1.396538 0.000000 3.142182 6.166034 5.388129 4.202212 6.160615 7.501275 8.429413 8.259451 7.047763 6.874362 5.637691 5.527699 6.809569 7.207303 6.431343 5.070915 4.448663 3.203425 4.912025 5.896819 7.957250 9.449203 9.157124 7.676698 7.670860 8.273766 7.048213 4.660870 1.348717 2.316318 2.740912 2.401498 1.393377 0.000000 3.081968 4.421330 3.990250 2.842941 5.215033 6.462485 7.663262 7.872648 6.868463 7.136393 6.077528 6.467180 7.849891 8.554972 8.050972 6.737047 5.767928 4.532174 4.925555 5.487605 6.640161 8.594012 8.907557 8.101402 8.507331 9.622669 8.821115 6.563075 2.070399 1.084786 2.163257 3.395491 3.823755 3.279601 0.000000 5.256543 6.333119 6.165587 5.098080 7.498603 8.690035 9.948529 10.214835 9.212672 9.431040 8.301604 8.504269 9.866384 10.383768 9.640895 8.264296 7.556861 6.252040 7.214066 7.828230 8.739829 10.842071 11.256438 10.375672 10.637378 11.460836 10.246252 7.807133 3.374590 2.148587 1.084391 2.169175 3.400121 3.824531 2.493129 0.000000 6.095400 7.922814 7.588410 6.455687 8.756041 10.008828 11.156366 11.245207 10.138358 10.138389 8.922395 8.850916 10.125168 10.418422 9.479028 8.118758 7.697691 6.444057 8.040477 8.851090 10.184719 12.098349 12.223766 10.993828 11.013199 11.470421 9.918508 7.459182 3.879926 3.391662 2.161297 1.085278 2.161255 3.392759 4.307386 2.514312 0.000000 5.285349 7.978304 7.345902 6.210690 8.176933 9.467410 10.399464 10.235730 9.044726 8.808842 7.583520 7.298558 8.447596 8.615857 7.646639 6.362845 6.100893 5.011499 6.973036 7.946653 9.860238 11.390847 11.102136 9.540397 9.373189 9.623796 8.037629 5.700936 3.374032 3.823219 3.399957 2.168942 1.084288 2.148964 4.906691 4.319267 2.514028 0.000000 3.127025 6.492014 5.588146 4.488923 6.116218 7.438047 8.219073 7.900028 6.651861 6.328416 5.098341 4.851643 6.056708 6.399042 5.632493 4.323112 3.765863 2.669763 4.580355 5.649183 8.006657 9.251688 8.721303 7.048739 6.935296 7.444408 6.248832 3.970011 2.069451 3.279252 3.824849 3.397134 2.165186 1.084701 4.135000 4.907859 4.309191 2.495353 0.000000 2.163739 4.937756 4.012825 3.033709 4.531497 5.816989 6.673718 6.515991 5.373674 5.352562 4.279085 4.542325 5.770144 6.489568 6.179340 5.074335 4.078024 3.261759 3.438833 4.249057 6.340429 7.679641 7.416249 6.213723 6.367304 7.484836 7.008584 5.184912 3.130000 3.302737 4.570280 5.474640 5.359937 4.295635 2.793827 5.060961 6.481663 6.301315 4.610329 0.000000 3.070283 6.196689 5.312744 4.243834 5.860508 7.158222 7.976866 7.728702 6.525284 6.308557 5.131279 5.039556 6.154293 6.609557 6.065297 4.944032 4.284938 3.494110 4.504493 5.478842 7.688666 8.992004 8.577496 7.083255 6.883684 7.585364 6.733331 4.826119 3.410675 3.487099 4.503007 5.295883 5.235398 4.360793 3.182916 4.959827 6.214624 6.117445 4.726828 1.349336 0.000000 4.405450 7.037677 6.280562 5.311487 6.850406 8.057888 8.870011 8.666946 7.540827 7.352149 6.264318 6.156528 7.138419 7.515014 6.977388 5.979499 5.471395 4.816714 5.687845 6.550684 8.521027 9.834753 9.487858 8.082665 7.818192 8.412535 7.549045 5.822981 4.644053 4.442470 5.257865 6.143632 6.289913 5.585520 3.994269 5.478896 6.944354 7.172336 6.031529 2.404457 1.392588 0.000000 4.956264 6.775242 6.160776 5.406114 6.711547 7.767714 8.584062 8.510763 7.541726 7.535803 6.628550 6.758582 7.715794 8.245314 7.902796 6.986695 6.324886 5.729803 5.973154 6.583550 8.135236 9.465079 9.330104 8.280083 8.243414 9.099803 8.548093 6.978557 5.459196 5.112285 5.985865 7.055265 7.314990 6.568708 4.401054 6.049863 7.857000 8.268825 7.050065 2.792636 2.400980 1.396841 0.000000 4.419906 5.591862 5.028247 4.470904 5.533881 6.495814 7.334502 7.377317 6.524525 6.717690 5.959653 6.374216 7.394249 8.139060 7.986841 7.075030 6.172594 5.576283 5.176517 5.553082 6.817180 8.173678 8.227897 7.514678 7.794291 9.006857 8.767985 7.232718 5.272035 4.972560 6.029456 7.188373 7.401579 6.516641 4.103678 6.126767 8.071511 8.405602 6.963033 2.404159 2.741223 2.404716 1.396410 0.000000 3.090245 4.559691 3.816930 3.174977 4.315655 5.414792 6.296012 6.307464 5.366381 5.585075 4.768757 5.294309 6.439228 7.287624 7.166328 6.183492 5.122016 4.452108 3.864588 4.286724 5.823782 7.212104 7.214826 6.452410 6.857790 8.217345 8.032380 6.406221 4.199455 4.119454 5.354575 6.439952 6.487084 5.466255 3.314114 5.643244 7.411944 7.479592 5.832053 1.349008 2.318650 2.741533 2.400984 1.392701 0.000000 3.046508 6.697848 5.750302 4.581996 6.279181 7.637419 8.424198 8.081266 6.793752 6.427543 5.139444 4.812915 5.917011 6.213802 5.480669 4.272794 3.798660 2.938493 4.631020 5.773512 8.222112 9.475425 8.906209 7.160684 6.768789 7.214252 6.070112 3.977484 3.026702 3.342462 4.236444 4.765805 4.530912 3.693870 3.386960 4.854027 5.672380 5.311294 3.982029 2.070676 1.084947 2.165013 3.397167 3.825380 3.281449 0.000000 5.211523 8.056012 7.296897 6.270050 7.878081 9.109754 9.903163 9.643332 8.475621 8.180118 7.040841 6.749839 7.644443 7.840927 7.160507 6.200331 5.926638 5.318099 6.564223 7.517025 9.587746 10.880589 10.436678 8.859613 8.393241 8.701100 7.590412 5.893740 5.187942 4.970299 5.575136 6.323827 6.496344 5.949324 4.678456 5.762619 7.018748 7.293989 6.397444 3.373494 2.148411 1.084244 2.169075 3.400213 3.825042 2.495485 0.000000 6.041514 7.646763 7.117139 6.419808 7.666634 8.651161 9.445692 9.396325 8.483447 8.481396 7.622820 7.721611 8.599030 9.069346 8.723515 7.873369 7.300625 6.757585 7.011246 7.574915 8.971318 10.280611 10.184095 9.187501 9.100522 9.870664 9.305471 7.835247 6.464133 6.021598 6.770793 7.853640 8.206484 7.546716 5.298061 6.713858 8.579159 9.149949 8.060249 3.877901 3.392122 2.161427 1.085265 2.160915 3.392020 4.309165 2.513998 0.000000 5.233079 5.665356 5.272760 4.953731 5.724789 6.492075 7.305662 7.471389 6.793663 7.132592 6.548163 7.103140 8.069068 8.889396 8.854409 8.007993 7.055899 6.515919 5.753744 5.900129 6.706516 8.040516 8.296003 7.910330 8.352853 9.710758 9.660995 8.233530 6.172201 5.802210 6.835427 8.062607 8.338863 7.458571 4.845346 6.834600 8.925276 9.365091 7.916040 3.372911 3.824796 3.400542 2.169059 1.084331 2.148038 4.908340 4.319383 2.513890 0.000000 3.080829 3.665026 2.948298 2.614159 3.373785 4.385076 5.308673 5.453303 4.645988 5.097241 4.474755 5.279594 6.437074 7.446292 7.486271 6.547412 5.336892 4.712807 3.449112 3.545523 4.758961 6.192515 6.399778 6.005694 6.723964 8.360314 8.431095 6.890817 4.454599 4.440860 5.734142 6.827738 6.831057 5.744005 3.600643 6.036737 7.824715 7.823404 6.053845 2.069148 3.280539 3.825245 3.397269 2.165751 1.084555 4.135268 4.908133 4.309341 2.496104 0.000000 C24H18CoN4O3(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 0 0 0 0 0 0 0 451.2149999999998 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1498869 0.1205361 0.0935204 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= 602 602 602 604 604 MxSgAt= 50 MxSgA2= 50. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 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= 18915 NPrTT= 104823 LenC2= 14901 LenP2D= 46415. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 581 RedAO= T EigKep= 2.79D-04 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 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= 593 596 596 596 596 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1514.67705483395 -1514.80765316069 -0.130598326733 -1508.61368950926 6.193963651423 -1514.91730917446 -6.303619665191 -1515.21069480055 -0.293385626099 -1515.29937050063 -0.088675700073 -1515.31346098593 -0.014090485306 -1515.31532319009 -0.001862204157 -1515.31588972746 -0.000566537368 -1515.31626182483 -0.000372097374 -1515.31665735902 -0.000395534189 -1515.31710211719 -0.000444758168 -1515.31795121275 -0.000849095558 -1515.31836840865 -0.000417195905 -1515.31852394739 -0.000155538740 -1515.31871094784 -0.000187000445 -1515.31882320497 -0.000112257135 -1515.31889552195 -0.000072316981 -1515.31894650919 -0.000050987236 -1515.31895864561 -0.000012136417 -1515.31896224305 -0.000003597445 -1515.31896647113 -0.000004228081 -1515.31896804547 -0.000001574334 -1515.31896970189 -0.000001656425 -1515.31897080646 -0.000001104567 -1515.31897726064 -0.000006454185 -1515.31898638102 -0.000009120375 -1515.31899625376 -0.000009872748 -1515.31899946051 -0.000003206748 -1515.31900333666 -0.000003876144 -1515.31901411665 -0.000010779996 -1515.31902013890 -0.000006022249 -1515.31902437164 -0.000004232740 -1515.31902638967 -0.000002018031 -1515.31902831114 -0.000001921468 -1515.31902826984 0.000000041304 -1515.31902900434 -0.000000734506 -1515.31902609914 0.000002905201 -1515.31902531269 0.000000786454 -1515.31902469374 0.000000618945 -1515.31902362471 0.000001069037 -1515.31902303481 0.000000589901 -1515.31902344963 -0.000000414823 -1515.31902659411 -0.000003144485 -1515.31902898769 -0.000002393573 -1515.31902928755 -0.000000299861 -1515.31902934929 -0.000000061737 -1515.31902934189 0.000000007391 -1515.31902945405 -0.000000112160 -1515.31902949232 -0.000000038263 -1515.31902968053 -0.000000188214 -1515.31902993802 -0.000000257493 -1515.31903005627 -0.000000118246 -1515.31903008227 -0.000000025995 -1515.31903009140 -0.000000009138 -1515.31903009697 -0.000000005569 -1515.31903009693 0.000000000045 -1515.31903009756 -0.000000000631 -1515.31903009749 0.000000000074 -1515.31903009756 -0.000000000075 -1515.31903009774 -0.000000000178 -1515.31903009777 -0.000000000029 -1515.31903009777 -0.000000000006 -1515.31903009776 0.000000000017 -1515.31903010 65 3.7582 1.448094607037e+03 -1.040970184645e+04 4.010233887770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1177266 IEndB= 1177266 NGot= 13421772800 MDV= 13420981065 LenX= 13420981065 LenY= 13420599759 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. 3.7582 3.7582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Co O C O C C C C C N C C C C C C C O N C H H H H H H H H N C C C C C 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 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00508 0.00221 0.06179 0.00045 0.00048 -0.00028 0.00037 0.00046 0.00795 0.01991 0.00217 0.00006 0.00009 0.00109 0.00325 0.00263 0.07989 0.09812 0.00191 -0.00002 0.00003 0.00009 0.00018 0.00001 -0.00003 0.00013 0.00003 0.05961 -0.00023 0.00265 -0.00112 0.00255 -0.00029 0.00073 0.00018 0.00012 0.00017 0.00069 0.09835 -0.00176 0.00294 -0.00115 0.00328 -0.00115 0.00071 0.00026 0.00012 0.00034 0.00070 0.00125 -1.02576 0.82691 -12.48529 0.16883 0.17996 -0.10576 0.13776 0.17068 0.85646 7.46258 0.81231 0.02243 0.03294 0.40984 1.21686 0.98685 -16.14288 10.56751 0.71397 -0.03387 0.04110 0.13539 0.27020 0.01895 -0.04296 0.19092 0.04623 6.42045 -0.08619 0.99244 -0.42016 0.95713 -0.10856 1.09453 0.26772 0.18279 0.25726 1.03233 10.59216 -0.66124 1.10074 -0.43020 1.22729 -0.42984 1.06394 0.39303 0.17179 0.50680 1.03816 0.00045 -0.36602 0.29506 -4.45506 0.06024 0.06421 -0.03774 0.04916 0.06090 0.30561 2.66283 0.28985 0.00800 0.01175 0.14624 0.43421 0.35213 -5.76018 3.77075 0.25476 -0.01209 0.01467 0.04831 0.09641 0.00676 -0.01533 0.06812 0.01650 2.29098 -0.03075 0.35413 -0.14992 0.34153 -0.03874 0.39056 0.09553 0.06522 0.09180 0.36836 3.77955 -0.23595 0.39277 -0.15350 0.43793 -0.15338 0.37964 0.14024 0.06130 0.18084 0.37044 0.00042 -0.34216 0.27583 -4.16464 0.05632 0.06003 -0.03528 0.04595 0.05693 0.28569 2.48925 0.27096 0.00748 0.01099 0.13671 0.40590 0.32918 -5.38469 3.52494 0.23816 -0.01130 0.01371 0.04516 0.09013 0.00632 -0.01433 0.06368 0.01542 2.14163 -0.02875 0.33104 -0.14015 0.31926 -0.03621 0.36510 0.08930 0.06097 0.08581 0.34435 3.53316 -0.22057 0.36717 -0.14350 0.40938 -0.14338 0.35489 0.13110 0.05730 0.16905 0.34629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.899297 -0.028078 -0.013135 -0.104307 0.007769 0.002676 0.004081 0.004441 0.014399 0.008268 0.011463 0.008918 0.001900 -0.000185 -0.001585 -0.006715 0.003246 -0.156822 0.135360 0.022005 0.000311 0.001725 0.003560 0.005841 0.002070 0.000098 -0.001232 -0.004635 0.126547 0.021275 0.008270 0.008310 0.008516 0.021393 0.005730 0.003582 0.003072 0.003635 0.005932 -0.050368 -0.008866 -0.001158 -0.007519 -0.003383 -0.022248 -0.003319 -0.001099 -0.001358 -0.003104 -0.014840 0.838018 0.001318 0.023975 0.188387 0.005575 0.001409 0.000401 -0.003009 -0.005161 -0.012497 -0.006463 0.004008 0.001614 0.001714 0.004700 0.012526 0.017097 0.071163 -0.073791 -0.013181 0.002758 -0.000129 -0.001673 -0.002729 0.000344 0.001303 0.002524 0.007270 -0.086672 -0.000337 -0.006488 -0.000538 -0.007159 -0.002892 0.007943 -0.000933 -0.001605 -0.001725 0.003452 -0.074887 0.006085 -0.001970 -0.001215 -0.006937 -0.013147 0.012923 0.001083 -0.001120 -0.003213 -0.009663 0.061279 0.026760 -0.010840 -0.084081 -0.013344 -0.004085 -0.004482 -0.001432 -0.009239 0.004229 -0.005000 -0.012926 -0.003513 -0.001529 -0.003115 -0.005811 -0.020343 0.085660 -0.061569 -0.008824 -0.003068 -0.001597 -0.001887 -0.003112 -0.002414 -0.001401 -0.001292 -0.002635 -0.039875 -0.020938 -0.001782 -0.007772 -0.001357 -0.018501 -0.013673 -0.002649 -0.001467 -0.001909 -0.009383 0.125255 0.002781 0.003128 0.008735 0.010320 0.035395 -0.009604 0.000016 0.002477 0.006317 0.024503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.389131 -0.012753 -0.018440 0.066216 -0.017432 -0.006554 -0.003189 -0.002508 -0.001823 0.002523 0.014380 0.012063 0.005374 0.003135 0.003841 0.003017 0.025731 0.006203 -0.001759 -0.015274 -0.004294 -0.002021 -0.001007 0.002756 0.003528 0.002032 0.001486 0.000341 0.010739 0.020402 0.004630 0.001038 -0.003172 -0.016334 0.021207 0.003918 0.000266 -0.003136 -0.018207 -0.023509 -0.023566 -0.002082 -0.006149 0.001388 -0.005857 -0.017216 -0.003094 -0.000887 0.000039 -0.000173 0.789801 -0.005708 -0.002185 0.049103 0.001248 0.000358 -0.000865 -0.000040 0.001611 -0.009148 0.002598 -0.000149 0.000116 -0.000849 0.000057 -0.001371 -0.003678 0.048235 -0.008312 0.001576 -0.000384 -0.000273 -0.000067 0.001045 0.000757 -0.000191 -0.000389 -0.000034 0.070125 0.012929 0.004379 0.007126 0.004927 0.016463 0.005064 0.002063 0.001859 0.003000 0.010045 -0.095296 -0.014929 -0.005383 -0.005188 -0.004350 -0.009329 -0.007006 -0.002683 -0.001756 -0.001420 -0.000037 -0.489976 0.010241 -0.001143 -0.013712 -0.001156 0.000075 0.000689 -0.000293 0.001151 0.000436 -0.001714 0.001878 0.000098 -0.000166 -0.001075 -0.003416 -0.009551 -0.171400 0.001003 0.002899 0.000426 0.000189 0.000017 0.000504 0.000481 -0.000242 -0.001335 -0.005634 0.006919 0.003005 0.002232 -0.001052 -0.000679 -0.006876 0.004554 0.001146 0.000023 -0.001400 -0.009093 0.090499 0.015509 0.008194 0.002637 0.003486 -0.007847 0.010653 0.003729 0.001508 -0.000633 -0.012411 0.8307 -0.2442 -0.5003 0.5567 0.3565 0.7503 0.0049 0.9018 -0.4321 -1.4893 0.4144 1.0749 -188.073 52.335 135.738 -67.109 18.674 48.435 -62.735 17.457 45.277 1 Co 59 0.9396 0.3408 0.0314 -0.2993 0.8627 -0.4077 -0.166 0.3737 0.9126 -0.0329 9.0E-4 0.032 2.38 -0.065 -2.315 0.849 -0.023 -0.826 0.794 -0.022 -0.772 2 O 17 0.8997 0.3721 0.2282 -0.213 -0.0822 0.9736 -0.381 0.9246 -0.0053 -0.0213 -0.0103 0.0316 -2.86 -1.378 4.238 -1.021 -0.492 1.512 -0.954 -0.46 1.414 3 C 13 0.7933 -0.1762 -0.5827 0.5717 -0.1132 0.8126 0.2091 0.9778 -0.0109 -0.1551 -0.0476 0.2027 11.221 3.446 -14.667 4.004 1.23 -5.234 3.743 1.149 -4.893 4 O 17 -0.0359 0.0278 0.999 0.6844 0.7291 0.0043 0.7282 -0.6838 0.0453 -0.0134 -0.0108 0.0242 -1.801 -1.449 3.25 -0.643 -0.517 1.16 -0.601 -0.483 1.084 5 C 13 0.6081 0.6591 -0.4424 0.2861 0.3378 0.8967 0.7405 -0.6719 0.0169 -0.0047 -0.0039 0.0086 -0.629 -0.529 1.158 -0.224 -0.189 0.413 -0.21 -0.176 0.386 6 C 13 0.0636 -0.0962 0.9933 0.506 0.861 0.051 0.8602 -0.4994 -0.1034 -0.0046 -0.0014 0.006 -0.618 -0.192 0.81 -0.22 -0.069 0.289 -0.206 -0.064 0.27 7 C 13 0.2892 0.9495 0.122 -0.0424 -0.1146 0.9925 0.9563 -0.2922 0.0072 -0.0038 -0.0014 0.0052 -0.511 -0.187 0.699 -0.182 -0.067 0.249 -0.171 -0.063 0.233 8 C 13 -0.0848 -0.276 0.9574 0.0667 0.9571 0.2819 0.9942 -0.0878 0.0628 -0.0097 -0.0049 0.0147 -1.303 -0.664 1.967 -0.465 -0.237 0.702 -0.435 -0.221 0.656 9 C 13 -0.1649 0.9799 -0.1125 0.601 0.1903 0.7763 0.782 0.0604 -0.6203 -0.013 -0.0027 0.0157 -0.5 -0.106 0.606 -0.179 -0.038 0.216 -0.167 -0.035 0.202 10 N 14 -0.4778 0.8383 0.2627 0.0766 -0.2581 0.9631 0.8751 0.4802 0.0591 -0.0152 -0.0043 0.0195 -2.039 -0.582 2.621 -0.728 -0.208 0.935 -0.68 -0.194 0.874 11 C 13 0.1036 -0.1785 0.9785 -0.6264 0.7525 0.2036 0.7726 0.634 0.0339 -0.0133 -0.0055 0.0188 -1.783 -0.741 2.524 -0.636 -0.265 0.901 -0.595 -0.247 0.842 12 C 13 -0.6953 0.7121 0.0975 0.0579 -0.0797 0.9951 0.7164 0.6976 0.0142 -0.0036 -0.0035 0.0071 -0.486 -0.472 0.957 -0.173 -0.168 0.342 -0.162 -0.157 0.319 13 C 13 0.7466 -0.5033 0.4351 -0.2873 0.3458 0.8932 0.6 0.7919 -0.1136 -0.0028 -0.0013 0.0041 -0.375 -0.177 0.552 -0.134 -0.063 0.197 -0.125 -0.059 0.184 14 C 13 0.6727 -0.383 -0.6331 0.608 -0.2016 0.7679 0.4218 0.9015 -0.0972 -0.0038 -0.0028 0.0066 -0.513 -0.374 0.887 -0.183 -0.133 0.317 -0.171 -0.125 0.296 15 C 13 0.8395 -0.0336 0.5424 -0.5205 0.2369 0.8203 0.1561 0.9709 -0.1814 -0.0077 -0.0059 0.0136 -1.036 -0.795 1.832 -0.37 -0.284 0.654 -0.346 -0.265 0.611 16 C 13 -0.2198 0.3557 0.9084 0.7746 -0.5024 0.3842 0.593 0.7881 -0.1651 -0.0232 -0.0153 0.0385 -3.112 -2.049 5.161 -1.111 -0.731 1.842 -1.038 -0.683 1.722 17 C 13 0.9081 -0.2536 -0.3332 0.4119 0.6839 0.6022 0.0752 -0.6841 0.7255 -0.1763 -0.076 0.2523 12.754 5.5 -18.254 4.551 1.963 -6.513 4.254 1.835 -6.089 18 O 17 0.0053 0.997 -0.0777 0.0427 0.0774 0.9961 0.9991 -0.0086 -0.0421 -0.0739 -0.0618 0.1357 -2.849 -2.385 5.235 -1.017 -0.851 1.868 -0.95 -0.796 1.746 19 N 14 0.3381 0.8972 -0.2841 0.0877 0.2705 0.9587 0.937 -0.349 0.0127 -0.0199 -0.0079 0.0277 -2.664 -1.055 3.719 -0.951 -0.376 1.327 -0.889 -0.352 1.241 20 C 13 0.2398 0.1052 0.9651 0.762 0.5956 -0.2542 -0.6016 0.7964 0.0626 -0.0031 -0.0029 0.006 -1.663 -1.557 3.22 -0.593 -0.555 1.149 -0.555 -0.519 1.074 21 H 1 0.0267 -0.0901 0.9956 0.5428 0.8376 0.0612 0.8395 -0.5387 -0.0713 -0.0016 -0.0014 0.003 -0.865 -0.76 1.625 -0.309 -0.271 0.58 -0.289 -0.253 0.542 22 H 1 -0.0158 -0.1509 0.9884 0.1824 0.9715 0.1513 0.9831 -0.1826 -0.0122 -0.0019 -0.0019 0.0037 -1.008 -0.992 2.0 -0.36 -0.354 0.714 -0.336 -0.331 0.667 23 H 1 -0.2069 0.8761 -0.4354 -0.2235 0.3909 0.8929 0.9525 0.282 0.115 -0.0036 -0.0032 0.0068 -1.937 -1.682 3.619 -0.691 -0.6 1.291 -0.646 -0.561 1.207 24 H 1 -0.395 0.3366 0.8548 -0.4824 0.7159 -0.5048 0.7818 0.6118 0.1204 -0.0026 -0.0024 0.0049 -1.374 -1.266 2.64 -0.49 -0.452 0.942 -0.458 -0.422 0.881 25 H 1 0.5204 -0.3168 0.793 0.6107 -0.511 -0.6049 0.5968 0.7991 -0.0725 -0.0014 -0.0014 0.0028 -0.763 -0.754 1.517 -0.272 -0.269 0.541 -0.255 -0.251 0.506 26 H 1 0.7202 -0.4187 -0.5532 0.6198 0.0302 0.7842 0.3116 0.9076 -0.2812 -0.0018 -0.0017 0.0034 -0.959 -0.881 1.84 -0.342 -0.314 0.656 -0.32 -0.294 0.614 27 H 1 -0.1911 0.4084 0.8926 0.9813 0.0587 0.1832 0.0225 0.9109 -0.4119 -0.0052 -0.0046 0.0098 -2.777 -2.465 5.243 -0.991 -0.88 1.871 -0.926 -0.822 1.749 28 H 1 -0.0052 0.9907 -0.1357 -0.3471 0.1255 0.9294 0.9378 0.052 0.3432 -0.0877 -0.0651 0.1528 -3.381 -2.512 5.893 -1.207 -0.896 2.103 -1.128 -0.838 1.966 29 N 14 -0.3303 0.1598 0.9303 -0.4193 0.8581 -0.2963 0.8456 0.4879 0.2164 -0.025 -0.0113 0.0364 -3.356 -1.522 4.879 -1.198 -0.543 1.741 -1.12 -0.508 1.627 30 C 13 -0.222 0.9569 -0.1872 -0.382 0.0913 0.9196 0.8971 0.2756 0.3453 -0.008 -0.0034 0.0114 -1.073 -0.453 1.527 -0.383 -0.162 0.545 -0.358 -0.151 0.509 31 C 13 -0.355 0.1326 0.9254 -0.0014 0.9898 -0.1424 0.9349 0.0519 0.3512 -0.0107 -4.0E-4 0.011 -1.43 -0.052 1.482 -0.51 -0.019 0.529 -0.477 -0.017 0.494 32 C 13 0.2067 0.9768 -0.0552 -0.352 0.1269 0.9273 0.9129 -0.1723 0.3701 -0.0078 -0.0033 0.0111 -1.046 -0.446 1.491 -0.373 -0.159 0.532 -0.349 -0.149 0.497 33 C 13 -0.3179 0.0608 0.9462 0.4154 0.906 0.0814 0.8522 -0.419 0.3133 -0.0245 -0.011 0.0355 -3.284 -1.476 4.76 -1.172 -0.527 1.699 -1.096 -0.492 1.588 34 C 13 -0.5118 0.3124 0.8003 -0.5233 0.6254 -0.5788 0.6813 0.715 0.1566 -0.0151 -0.014 0.0291 -8.074 -7.478 15.553 -2.881 -2.668 5.55 -2.693 -2.494 5.188 35 H 1 -0.4115 0.2608 0.8733 -0.3568 0.8356 -0.4176 0.8387 0.4834 0.2508 -0.0033 -0.0032 0.0065 -1.749 -1.696 3.445 -0.624 -0.605 1.229 -0.583 -0.566 1.149 36 H 1 -0.3389 0.1281 0.9321 -0.002 0.9906 -0.1369 0.9408 0.0483 0.3355 -0.0021 -0.0016 0.0037 -1.142 -0.859 2.0 -0.407 -0.306 0.714 -0.381 -0.286 0.667 37 H 1 -0.2262 0.3675 0.9021 0.4873 0.8446 -0.2218 0.8434 -0.3894 0.3701 -0.0032 -0.0032 0.0064 -1.724 -1.69 3.414 -0.615 -0.603 1.218 -0.575 -0.564 1.139 38 H 1 -0.4072 0.0494 0.912 0.6008 0.7666 0.2267 0.6879 -0.6403 0.3418 -0.0144 -0.0135 0.0279 -7.662 -7.207 14.869 -2.734 -2.572 5.306 -2.556 -2.404 4.96 39 H 1 -0.3769 0.8074 -0.454 0.8512 0.4951 0.1739 -0.3652 0.3209 0.8739 -0.1148 -0.0835 0.1983 -4.428 -3.221 7.649 -1.58 -1.149 2.729 -1.477 -1.074 2.551 40 N 14 0.8331 0.5348 0.1414 0.1905 -0.5174 0.8343 -0.5193 0.6681 0.5329 -0.0265 -0.0102 0.0368 -3.56 -1.375 4.935 -1.27 -0.491 1.761 -1.187 -0.459 1.646 41 C 13 -0.2647 0.7239 -0.6371 0.8762 0.4564 0.1545 -0.4027 0.5173 0.7552 -0.0084 -0.0032 0.0116 -1.13 -0.428 1.558 -0.403 -0.153 0.556 -0.377 -0.143 0.52 42 C 13 0.8698 0.4667 0.16 -0.3542 0.8165 -0.4558 -0.3434 0.3398 0.8756 -0.0118 -0.0 0.0118 -1.58 -0.003 1.582 -0.564 -0.001 0.565 -0.527 -0.001 0.528 43 C 13 -0.4372 0.8615 -0.2581 0.8625 0.483 0.1511 -0.2548 0.1566 0.9542 -0.0087 -0.0034 0.0121 -1.166 -0.452 1.617 -0.416 -0.161 0.577 -0.389 -0.151 0.54 44 C 13 0.8678 0.4605 0.1866 -0.477 0.8773 0.0531 -0.1392 -0.1351 0.981 -0.0274 -0.0104 0.0378 -3.672 -1.401 5.072 -1.31 -0.5 1.81 -1.225 -0.467 1.692 45 C 13 0.8347 0.3667 0.4109 -0.2111 -0.4761 0.8537 -0.5086 0.7993 0.32 -0.0143 -0.0138 0.0281 -7.646 -7.37 15.016 -2.728 -2.63 5.358 -2.55 -2.458 5.009 46 H 1 0.8808 0.3567 0.3114 -0.0014 -0.6557 0.755 -0.4735 0.6655 0.577 -0.0033 -0.0032 0.0065 -1.761 -1.717 3.478 -0.628 -0.613 1.241 -0.587 -0.573 1.16 47 H 1 0.8644 0.4722 0.1725 -0.3545 0.8159 -0.4568 -0.3564 0.3337 0.8727 -0.0022 -0.0016 0.0038 -1.17 -0.842 2.012 -0.417 -0.3 0.718 -0.39 -0.281 0.671 48 H 1 0.8475 0.5069 0.1578 -0.5106 0.8596 -0.019 -0.1452 -0.0645 0.9873 -0.0033 -0.0032 0.0066 -1.785 -1.719 3.504 -0.637 -0.613 1.25 -0.595 -0.573 1.169 49 H 1 -2.27695054e-01 3.28720965e+00 6.85677193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 27 8 6 8 6 6 6 6 6 7 6 6 6 6 6 6 6 8 7 6 1 1 1 1 1 1 1 1 7 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 1 1 1 1 1 0.011278812 0.012184394 0.006897302 -0.010111927 -0.053531638 -0.034572912 0.018127288 0.020002850 0.009981503 -0.008739126 0.021860349 0.018345273 0.007804461 -0.013935732 -0.016096886 -0.007175470 0.010913562 0.011194533 0.001685330 0.012043672 0.006623634 0.005959804 -0.016834291 -0.011750218 0.062518008 0.025343344 -0.007867945 -0.026074188 -0.012078478 0.027854931 -0.045454622 -0.009356039 -0.090829638 0.029093186 -0.004717554 0.032864128 -0.005501064 0.005105466 -0.000721673 0.010444234 -0.002486913 -0.000490868 -0.008106119 -0.002556787 0.000381043 0.009214583 0.018899434 -0.004226528 -0.022240735 -0.036088699 0.006356210 -0.000173991 0.005567872 -0.003011714 0.046116744 0.070349409 0.027944733 -0.042392844 -0.040147764 0.007137422 -0.003167204 -0.000674885 0.000935159 0.000706218 -0.000404318 -0.001573115 0.001674530 0.000831216 -0.000248441 -0.013243211 -0.004137068 0.001241700 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(Enter /ichec/packages/gaussian/09e01/l716.exe) 3.7566 3.7554 3.7554 3.7553 3.7552 3.7551 3.7550 3.7550 3.7550 3.7549 3.7548 3.7548 3.7548 3.7548 3.7548 3.7548 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7546 3.7547 3.7547 3.7547 3.7546 3.7547 3.7546 3.7547 3.7546 3.7547 3.7547 3.7547 3.7548 3.7547 3.7546 3.7547 3.7546 3.7546 3.7546 3.7546 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 3.7547 open 1 1 1 -1515.41020425844 -1515.41020544022 -0.000001181784 -1515.41020544672 -0.000000006501 -1515.41020544782 -0.000000001098 -1515.41020544862 -0.000000000806 -1515.41020544866 -0.000000000032 -1515.41020544866 -0.000000000009 -1515.41020544868 -0.000000000019 -1515.41020544866 0.000000000023 -1515.41020544869 -0.000000000034 -1515.41020544870 -0.000000000004 -1515.41020544870 -0.000000000006 -1515.41020544871 -0.000000000001 -1515.41020544873 -0.000000000023 -1515.41020544872 0.000000000006 -1515.41020544873 -0.000000000013 -1515.41020545 16 3.7547 1.448086318082e+03 -1.030680713329e+04 3.958342123286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1177266 IEndB= 1177266 NGot= 13421772800 MDV= 13420981065 LenX= 13420981065 LenY= 13420599759 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. 3.7547 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O V V V V V -0.255956 -0.251953 -0.242100 -0.239235 -0.225681 -0.217669 -0.205800 -0.187574 -0.067413 -0.053068 -0.050885 -0.034097 -0.031184 1.562966 3.054132 3.425959 3.511005 1.819911 1.455009 4.526326 1.862316 1.590124 1.594397 1.573053 1.400758 1.566045 beta 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O V V V V V V V V -0.234651 -0.224049 -0.215321 -0.212097 -0.189586 -0.078865 -0.065442 -0.052958 -0.045217 -0.041279 -0.033964 -0.029209 -0.025156 3.779120 2.560557 3.973381 4.797339 1.799172 4.646687 2.023040 2.877906 3.998422 4.154598 1.456802 2.002404 1.498638 1.448086318082D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Co O C O C C C C C N C C C C C C C O N C H H H H H H H H N C C C C C 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 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00416 0.00410 0.06717 0.00073 -0.00036 0.00051 -0.00024 0.00204 0.00541 0.00558 0.00054 -0.00107 0.00109 0.00004 0.00513 0.00153 0.07941 0.07789 -0.00005 0.00003 -0.00006 0.00017 0.00038 0.00007 -0.00012 0.00021 -0.00013 0.05047 -0.00051 0.00083 0.00015 0.00143 0.00101 0.00042 0.00014 -0.00002 0.00017 0.00055 0.07063 -0.00033 0.00173 -0.00006 0.00173 -0.00039 0.00065 0.00024 0.00000 0.00022 0.00066 0.00134 -0.84118 1.53682 -13.57208 0.27453 -0.13610 0.18984 -0.08875 0.76488 0.58280 2.09117 0.20136 -0.40224 0.40689 0.01490 1.92152 0.57499 -16.04674 8.38851 -0.01778 0.04618 -0.09069 0.24916 0.56383 0.09906 -0.17153 0.31908 -0.19725 5.43517 -0.18945 0.30924 0.05516 0.53634 0.37858 0.62468 0.21291 -0.03410 0.25648 0.81993 7.60724 -0.12364 0.64944 -0.02369 0.64827 -0.14502 0.96328 0.36455 0.00254 0.33505 0.99065 0.00048 -0.30015 0.54838 -4.84286 0.09796 -0.04856 0.06774 -0.03167 0.27293 0.20796 0.74618 0.07185 -0.14353 0.14519 0.00532 0.68565 0.20517 -5.72588 2.99323 -0.00635 0.01648 -0.03236 0.08891 0.20119 0.03535 -0.06121 0.11386 -0.07038 1.93940 -0.06760 0.11034 0.01968 0.19138 0.13509 0.22290 0.07597 -0.01217 0.09152 0.29257 2.71445 -0.04412 0.23174 -0.00845 0.23132 -0.05175 0.34372 0.13008 0.00091 0.11955 0.35349 0.00045 -0.28059 0.51263 -4.52716 0.09157 -0.04540 0.06332 -0.02960 0.25514 0.19440 0.69754 0.06717 -0.13417 0.13572 0.00497 0.64095 0.19180 -5.35262 2.79811 -0.00593 0.01540 -0.03025 0.08311 0.18807 0.03304 -0.05722 0.10643 -0.06579 1.81298 -0.06320 0.10315 0.01840 0.17890 0.12628 0.20837 0.07102 -0.01137 0.08555 0.27350 2.53750 -0.04124 0.21663 -0.00790 0.21624 -0.04837 0.32132 0.12160 0.00085 0.11176 0.33044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.351150 -0.012472 -0.005066 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Co_31a_18_VAC/Co_31a_18_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 44 45 46 47 48 49 50 59 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 14 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 2 0 0 0 0 0 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 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -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 -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_31a_18_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 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 29 29 30 30 31 31 32 32 33 33 34 40 40 41 41 42 42 43 43 44 44 45 4 18 19 29 40 3 4 5 6 20 7 21 8 22 9 23 10 20 11 24 12 19 13 17 14 25 15 26 16 27 17 28 18 20 30 34 31 35 32 36 33 37 34 38 39 41 45 42 46 43 47 44 48 45 49 50 2.1163 2.0269 2.0411 2.2159 2.1637 1.2648 1.2891 1.5019 1.4027 1.4093 1.405 1.0846 1.3973 1.0853 1.3941 1.0847 1.3838 1.4121 1.3716 1.0121 1.4498 1.3441 1.4174 1.4393 1.3858 1.0864 1.407 1.0849 1.3853 1.0867 1.4232 1.0867 1.3202 1.3832 1.3491 1.3487 1.3925 1.0848 1.3966 1.0844 1.3965 1.0853 1.3934 1.0843 1.0847 1.3493 1.349 1.3926 1.0849 1.3968 1.0842 1.3964 1.0853 1.3927 1.0843 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 4 18 18 18 19 29 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 15 15 17 12 12 16 1 1 1 11 5 5 9 1 1 30 29 29 31 30 30 32 31 31 33 32 32 34 29 29 33 1 1 41 40 40 42 41 41 43 42 42 44 43 43 45 40 40 44 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 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 19 29 40 19 29 40 40 40 4 5 5 3 6 20 20 7 21 21 8 22 22 9 23 23 10 20 20 11 24 24 12 19 19 13 17 17 14 25 25 15 26 26 16 27 27 17 28 28 16 18 18 17 11 20 20 9 19 19 30 34 34 31 35 35 32 36 36 33 37 37 34 38 38 33 39 39 41 45 45 42 46 46 43 47 47 44 48 48 45 49 49 44 50 50 86.6967 90.0423 90.2678 88.326 90.4822 102.1696 109.7032 91.2258 122.3801 118.6532 118.966 135.4831 120.7723 122.9972 116.2211 122.3268 118.3719 119.3008 121.5839 119.1768 119.2386 116.3716 121.8476 121.7807 132.1002 122.6738 105.225 108.8415 125.2114 125.9238 124.0302 109.7257 126.2441 119.1888 121.6426 119.1645 122.1365 119.5745 118.284 118.9532 120.2315 120.8147 120.3517 120.0613 119.5865 122.3205 120.6659 117.0134 117.0726 125.0828 117.8405 128.8772 127.1285 125.4405 107.4273 120.8197 130.397 108.7793 119.9376 121.739 118.3163 122.6854 116.1433 121.1712 118.7693 119.8099 121.4208 118.806 120.5975 120.5964 118.8081 121.4096 119.7822 122.6144 116.0955 121.2901 120.0516 121.4745 118.4731 122.539 116.1387 121.3222 118.8 119.8004 121.3996 118.836 120.5879 120.5761 118.8224 121.4286 119.749 122.5293 116.0556 121.4149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A95 A96 A97 A98 4 19 4 19 1 1 1 1 18 29 18 29 19 4 19 4 -1 -1 -2 -2 175.0227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.739 168.5692 200.9472 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 19 29 40 3 19 29 40 4 4 18 18 40 40 11 11 20 20 4 4 18 18 40 40 4 4 18 18 19 19 29 29 2 5 2 2 4 4 3 3 20 20 3 3 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 20 20 8 8 10 10 9 9 24 24 10 10 19 19 10 10 12 12 11 11 17 17 11 11 13 13 12 12 25 25 13 13 26 26 14 14 27 27 15 15 28 28 12 16 1 1 11 11 1 1 34 34 1 1 30 30 29 29 35 35 30 30 36 36 31 31 37 37 32 32 38 38 1 1 45 45 1 1 41 41 40 40 46 46 41 41 47 47 42 42 48 48 43 43 49 49 1 1 1 4 1 1 1 1 1 1 1 1 1 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 19 19 19 19 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 4 4 4 18 18 18 18 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 40 40 4 4 5 5 5 5 6 6 6 6 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 20 30 30 30 30 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 41 41 41 41 45 45 45 45 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 3 3 3 17 17 17 17 11 20 11 20 11 20 30 34 30 34 30 34 30 34 30 34 41 45 41 45 41 45 41 45 1 1 6 20 6 20 7 21 7 21 9 19 9 19 8 22 8 22 9 23 9 23 10 20 10 20 11 24 11 24 5 19 5 19 12 19 12 19 13 17 13 17 1 20 1 20 14 25 14 25 16 18 16 18 15 26 15 26 16 27 16 27 17 28 17 28 12 18 12 18 1 1 5 9 5 9 31 35 31 35 33 39 33 39 32 36 32 36 33 37 33 37 34 38 34 38 29 39 29 39 42 46 42 46 44 50 44 50 43 47 43 47 44 48 44 48 45 49 45 49 40 50 40 50 -0.139 158.9138 -109.8602 -18.3258 -18.0439 -176.8855 91.7565 178.5029 -0.7049 9.9337 -169.274 -92.3965 88.3957 -147.6799 40.858 48.9864 -122.4757 48.2039 -132.7787 -144.2483 34.7691 -42.0648 136.9525 -144.9808 34.678 35.8251 -144.5161 128.4322 -51.909 -54.9327 124.7261 -178.4684 1.2252 -0.7934 178.0518 179.5015 -1.6534 178.7205 -1.0322 -0.1999 -179.9525 -178.2983 0.8847 0.5957 179.7786 -0.2464 -179.9346 179.504 -0.1842 0.2816 -179.6014 179.9696 0.0866 -179.4511 0.1247 0.4321 -179.9921 179.6794 1.3512 0.0495 -178.2788 -0.5829 -179.9256 179.091 -0.2518 -179.7476 0.1771 -1.4343 178.4904 -8.048 171.2057 172.04 -8.7063 -179.6565 -0.333 0.2661 179.5896 179.0853 -1.7479 -0.1871 178.9797 -178.8949 0.3551 0.359 179.609 -0.0821 179.6616 -179.2592 0.4845 0.1677 179.9178 -179.5745 0.1755 0.0206 179.8909 -179.7306 0.1396 -0.2835 -179.5894 179.8418 0.5359 15.9691 -164.7861 0.4421 179.701 -178.8959 0.363 178.884 -1.2135 -0.1667 179.7358 -178.9909 0.9599 0.0418 179.9926 0.0944 -179.8543 -179.8033 0.2479 0.1022 -179.9264 -179.9499 0.0215 -0.2179 179.8388 179.8108 -0.1325 0.1505 -179.7978 -179.9053 0.1464 179.6657 -0.4159 -0.0032 179.9152 -179.6814 0.192 -0.0174 179.856 -0.0319 -179.9932 -179.9462 0.0925 0.0858 -179.9583 -179.9535 0.0024 -0.105 179.9512 179.9391 -0.0047 0.0725 -179.7943 -179.9828 0.1504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00118 0.00142 0.00150 0.00225 0.00374 0.00412 0.00429 0.00765 0.00789 0.01125 0.01310 0.01448 0.01531 0.01535 0.01551 0.01682 0.01694 0.01720 0.01743 0.01771 0.01838 0.01933 0.01979 0.02144 0.02169 0.02249 0.02283 0.02385 0.02398 0.02400 0.02491 0.02515 0.02520 0.02654 0.02675 0.02700 0.02781 0.02875 0.02954 0.02964 0.02969 0.02990 0.03048 0.03105 0.03442 0.03853 0.04273 0.05174 0.05530 0.06025 0.06288 0.06494 0.07071 0.07473 0.08473 0.09427 0.10040 0.10430 0.10432 0.10447 0.10531 0.11091 0.11131 0.11152 0.11410 0.11956 0.12169 0.12174 0.12183 0.12305 0.12737 0.12793 0.13148 0.13223 0.13259 0.13991 0.18268 0.18540 0.18768 0.18792 0.18896 0.18988 0.19179 0.19251 0.19890 0.20085 0.20222 0.20277 0.20285 0.20873 0.21807 0.22340 0.25487 0.27035 0.28567 0.29241 0.29330 0.29917 0.32980 0.33676 0.34670 0.35928 0.36058 0.36228 0.36399 0.36403 0.36414 0.36454 0.36503 0.36537 0.36627 0.36639 0.36706 0.36792 0.36830 0.36850 0.36867 0.36954 0.38722 0.39278 0.40294 0.41974 0.42349 0.42618 0.42722 0.42752 0.43135 0.44458 0.45318 0.45862 0.46472 0.47010 0.47667 0.47706 0.47837 0.48551 0.49599 0.49624 0.50122 0.52044 0.53359 0.53413 0.67940 Angle between quadratic step and forces= 80.02 degrees. 1 2 0.00071561 0.00000025 0.00000011 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 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 3.99927 3.83025 3.85703 4.18735 4.08887 2.39008 2.43596 2.83810 2.65078 2.66312 2.65506 2.04969 2.64053 2.05090 2.63444 2.04971 2.61505 2.66842 2.59189 1.91266 2.73978 2.54007 2.67859 2.71989 2.61872 2.05294 2.65892 2.05020 2.61782 2.05361 2.68942 2.05360 2.49483 2.61384 2.54945 2.54871 2.63151 2.04995 2.63914 2.04920 2.63907 2.05088 2.63310 2.04901 2.04979 2.54988 2.54926 2.63161 2.05025 2.63965 2.04892 2.63883 2.05085 2.63182 2.04909 2.04951 1.51314 1.57153 1.57547 1.54158 1.57921 1.78320 1.91468 1.59219 2.13594 2.07089 2.07635 2.36463 2.10787 2.14671 2.02844 2.13501 2.06598 2.08219 2.12204 2.08003 2.08111 2.03107 2.12664 2.12547 2.30558 2.14106 1.83652 1.89964 2.18535 2.19778 2.16473 1.91507 2.20338 2.08024 2.12306 2.07981 2.13168 2.08697 2.06445 2.07613 2.09844 2.10862 2.10053 2.09547 2.08718 2.13490 2.10602 2.04227 2.04330 2.18311 2.05671 2.24933 2.21881 2.18935 1.87496 2.10870 2.27586 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3.13564 -3.12854 0.00855 0.00301 3.14020 -3.13404 0.00314 0.00038 3.13961 -3.13682 0.00240 -0.00514 -3.13464 3.13873 0.00924 0.27936 -2.87539 0.00715 3.13578 -3.12233 0.00630 3.12227 -0.02100 -0.00286 3.13706 -3.12412 0.01663 0.00069 3.14144 0.00163 -3.13907 -3.13820 0.00428 0.00175 -3.14033 -3.14075 0.00036 -0.00375 3.13881 3.13832 -0.00230 0.00261 -3.13810 -3.13993 0.00254 3.13583 -0.00719 -0.00003 3.14014 -3.13610 0.00328 -0.00033 3.13906 -0.00056 -3.14147 -3.14066 0.00163 0.00148 -3.14086 -3.14081 0.00004 -0.00181 3.14074 3.14052 -0.00011 0.00127 -3.13800 -3.14127 0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.004640 0.000716 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.873576e-09 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.311568 0.000000 3.167162 1.264774 0.000000 2.116322 2.237752 1.289053 0.000000 3.529633 2.382621 1.501857 2.406737 0.000000 4.929189 2.827655 2.525656 3.678348 1.402735 0.000000 5.744509 4.232354 3.831272 4.865185 2.459569 1.404996 0.000000 5.500546 5.100257 4.388272 5.153998 2.886948 2.446003 1.397307 0.000000 4.257553 4.835405 3.849277 4.304759 2.453371 2.752908 2.372019 1.394085 0.000000 4.213409 5.895014 4.770382 4.900004 3.566043 4.106667 3.721630 2.538738 1.383825 0.000000 3.047063 5.657352 4.421733 4.194597 3.582429 4.530391 4.547422 3.614646 2.241006 1.371569 0.000000 3.463735 6.867761 5.606358 5.126157 4.954436 5.970638 5.979637 4.966584 3.636236 2.491764 1.449827 0.000000 4.873969 8.114056 6.865931 6.487942 6.040319 6.880749 6.631939 5.428762 4.271809 2.915172 2.472976 1.417447 0.000000 5.727686 9.317901 8.056889 7.544062 7.340271 8.239107 8.016874 6.807111 5.654898 4.298681 3.760085 2.453412 1.385768 0.000000 5.480694 9.459898 8.200348 7.485798 7.725409 8.788285 8.770217 7.674692 6.404975 5.137751 4.270017 2.821074 2.405811 1.407041 0.000000 4.302788 8.453351 7.215221 6.376311 6.944589 8.131063 8.320675 7.383267 6.026763 4.929457 3.790259 2.441629 2.777936 2.422527 1.385290 0.000000 3.034844 7.063327 5.816364 5.039920 5.523380 6.725608 6.980267 6.129397 4.746780 3.792362 2.522516 1.439305 2.463564 2.857209 2.460208 1.423178 0.000000 2.026883 6.272920 5.083194 4.118736 5.117711 6.443569 6.957144 6.342386 4.960602 4.326985 2.962723 2.449252 3.703919 4.174914 3.632766 2.350172 1.320206 0.000000 2.041054 4.385923 3.130437 2.854282 2.534915 3.728622 4.138712 3.602401 2.272588 2.220907 1.344149 2.492605 3.739319 4.935923 5.203977 4.422269 3.008027 2.834158 0.000000 3.058293 3.677124 2.558690 2.894314 1.409263 2.387583 2.777788 2.462286 1.412065 2.221533 2.198542 3.610576 4.639562 5.955192 6.417022 5.748463 4.350374 4.196573 1.383186 0.000000 5.575116 2.491377 2.707552 3.985901 2.142454 1.084647 2.154547 3.417553 3.837374 5.189507 5.556118 6.982441 7.940227 9.289534 9.789169 9.067053 7.649241 7.249109 4.648547 3.373121 0.000000 6.809048 4.858493 4.679185 5.803731 3.428441 2.153740 1.085290 2.147503 3.362731 4.653464 5.581768 6.997334 7.561067 8.943342 9.762214 9.365494 8.040992 8.040289 5.223106 3.862788 2.464905 0.000000 6.421149 6.161760 5.472864 6.218408 3.971600 3.436085 2.174492 1.084662 2.170883 2.895005 4.176125 5.384267 5.577772 6.911538 7.928906 7.818997 6.670406 7.054940 4.441955 3.448908 4.320217 2.499881 0.000000 5.131414 6.857616 5.760325 5.911077 4.500119 4.874661 4.250450 2.909540 2.134146 1.012137 2.129455 2.803015 2.710039 4.028091 5.085576 5.149253 4.219137 4.977652 3.193431 3.203131 5.956165 5.049365 2.885692 0.000000 5.491420 8.254880 7.047872 6.861726 6.026715 6.667797 6.208000 4.904916 3.941143 2.573037 2.680182 2.170109 1.086369 2.127733 3.384014 3.864119 3.449078 4.605611 4.017572 4.625549 7.749085 7.048401 4.871463 2.030479 0.000000 6.784192 10.250662 8.997327 8.551228 8.184550 8.983620 8.625141 7.341190 6.308892 4.927587 4.620112 3.432801 2.147407 1.084918 2.172735 3.408129 3.942104 5.259662 5.867670 6.781180 10.052960 9.487592 7.296455 4.458174 2.446877 0.000000 6.417060 10.487167 9.232491 8.466682 8.800078 9.873858 9.850802 8.738802 7.483096 6.200185 5.356725 3.907770 3.392953 2.166249 1.086725 2.141628 3.436543 4.491299 6.272808 7.500404 10.871615 10.836401 8.956342 6.089830 4.281885 2.507192 0.000000 4.533760 8.812046 7.616390 6.643510 7.541087 8.802783 9.119386 8.270159 6.891599 5.883579 4.661588 3.416967 3.864601 3.412225 2.153046 1.086718 2.147398 2.541160 5.083517 6.452453 9.680561 10.183279 8.774067 6.178184 4.950812 4.313812 2.476129 0.000000 2.215852 5.101047 4.322955 3.065248 5.209674 6.572287 7.585065 7.517007 6.340961 6.322427 5.117484 5.240712 6.612726 7.189419 6.568961 5.208228 4.332976 3.015603 4.184470 5.076232 6.986215 8.601296 8.474432 7.210086 7.389903 8.274284 7.303994 4.970448 0.000000 3.116714 5.037382 4.524132 3.302083 5.678170 6.977509 8.131572 8.245257 7.163439 7.304064 6.157055 6.386622 7.766975 8.365792 7.738195 6.375963 5.520063 4.215065 5.095597 5.811047 7.219612 9.095533 9.257402 8.237843 8.510521 9.447711 8.447925 6.083196 1.349113 0.000000 4.454828 6.073417 5.729417 4.574176 6.961920 8.218942 9.413164 9.572952 8.506667 8.635208 7.467096 7.602728 8.958201 9.449515 8.692096 7.308859 6.615392 5.302050 6.440379 7.153824 8.377374 10.350872 10.589736 9.555591 9.755794 10.529059 9.300574 6.852777 2.405898 1.392535 0.000000 5.010179 7.031969 6.607874 5.441420 7.731404 9.010841 10.134102 10.190620 9.068890 9.065461 7.850735 7.815324 9.113002 9.466556 8.588719 7.213864 6.701031 5.424474 6.959119 7.784525 9.236951 11.094014 11.165716 9.927945 9.980511 10.530694 9.097314 6.630471 2.794649 2.400322 1.396571 0.000000 4.473726 7.070954 6.458148 5.284840 7.375049 8.684119 9.680962 9.585585 8.405893 8.261367 7.029045 6.869706 8.110614 8.401802 7.507023 6.158919 5.717610 4.509035 6.290914 7.226306 9.043662 10.674233 10.498870 9.058121 9.005050 9.449548 8.000892 5.578327 2.405478 2.739695 2.404221 1.396538 0.000000 3.142182 6.166034 5.388129 4.202212 6.160615 7.501275 8.429413 8.259451 7.047763 6.874362 5.637691 5.527699 6.809569 7.207303 6.431343 5.070915 4.448663 3.203425 4.912025 5.896819 7.957250 9.449203 9.157124 7.676698 7.670860 8.273766 7.048213 4.660870 1.348717 2.316318 2.740912 2.401498 1.393377 0.000000 3.081968 4.421330 3.990250 2.842941 5.215033 6.462485 7.663262 7.872648 6.868463 7.136393 6.077528 6.467180 7.849891 8.554972 8.050972 6.737047 5.767928 4.532174 4.925555 5.487605 6.640161 8.594012 8.907557 8.101402 8.507331 9.622669 8.821115 6.563075 2.070399 1.084786 2.163257 3.395491 3.823755 3.279601 0.000000 5.256543 6.333119 6.165587 5.098080 7.498603 8.690035 9.948529 10.214835 9.212672 9.431040 8.301604 8.504269 9.866384 10.383768 9.640895 8.264296 7.556861 6.252040 7.214066 7.828230 8.739829 10.842071 11.256438 10.375672 10.637378 11.460836 10.246252 7.807133 3.374590 2.148587 1.084391 2.169175 3.400121 3.824531 2.493129 0.000000 6.095400 7.922814 7.588410 6.455687 8.756041 10.008828 11.156366 11.245207 10.138358 10.138389 8.922395 8.850916 10.125168 10.418422 9.479028 8.118758 7.697691 6.444057 8.040477 8.851090 10.184719 12.098349 12.223766 10.993828 11.013199 11.470421 9.918508 7.459182 3.879926 3.391662 2.161297 1.085278 2.161255 3.392759 4.307386 2.514312 0.000000 5.285349 7.978304 7.345902 6.210690 8.176933 9.467410 10.399464 10.235730 9.044726 8.808842 7.583520 7.298558 8.447596 8.615857 7.646639 6.362845 6.100893 5.011499 6.973036 7.946653 9.860238 11.390847 11.102136 9.540397 9.373189 9.623796 8.037629 5.700936 3.374032 3.823219 3.399957 2.168942 1.084288 2.148964 4.906691 4.319267 2.514028 0.000000 3.127025 6.492014 5.588146 4.488923 6.116218 7.438047 8.219073 7.900028 6.651861 6.328416 5.098341 4.851643 6.056708 6.399042 5.632493 4.323112 3.765863 2.669763 4.580355 5.649183 8.006657 9.251688 8.721303 7.048739 6.935296 7.444408 6.248832 3.970011 2.069451 3.279252 3.824849 3.397134 2.165186 1.084701 4.135000 4.907859 4.309191 2.495353 0.000000 2.163739 4.937756 4.012825 3.033709 4.531497 5.816989 6.673718 6.515991 5.373674 5.352562 4.279085 4.542325 5.770144 6.489568 6.179340 5.074335 4.078024 3.261759 3.438833 4.249057 6.340429 7.679641 7.416249 6.213723 6.367304 7.484836 7.008584 5.184912 3.130000 3.302737 4.570280 5.474640 5.359937 4.295635 2.793827 5.060961 6.481663 6.301315 4.610329 0.000000 3.070283 6.196689 5.312744 4.243834 5.860508 7.158222 7.976866 7.728702 6.525284 6.308557 5.131279 5.039556 6.154293 6.609557 6.065297 4.944032 4.284938 3.494110 4.504493 5.478842 7.688666 8.992004 8.577496 7.083255 6.883684 7.585364 6.733331 4.826119 3.410675 3.487099 4.503007 5.295883 5.235398 4.360793 3.182916 4.959827 6.214624 6.117445 4.726828 1.349336 0.000000 4.405450 7.037677 6.280562 5.311487 6.850406 8.057888 8.870011 8.666946 7.540827 7.352149 6.264318 6.156528 7.138419 7.515014 6.977388 5.979499 5.471395 4.816714 5.687845 6.550684 8.521027 9.834753 9.487858 8.082665 7.818192 8.412535 7.549045 5.822981 4.644053 4.442470 5.257865 6.143632 6.289913 5.585520 3.994269 5.478896 6.944354 7.172336 6.031529 2.404457 1.392588 0.000000 4.956264 6.775242 6.160776 5.406114 6.711547 7.767714 8.584062 8.510763 7.541726 7.535803 6.628550 6.758582 7.715794 8.245314 7.902796 6.986695 6.324886 5.729803 5.973154 6.583550 8.135236 9.465079 9.330104 8.280083 8.243414 9.099803 8.548093 6.978557 5.459196 5.112285 5.985865 7.055265 7.314990 6.568708 4.401054 6.049863 7.857000 8.268825 7.050065 2.792636 2.400980 1.396841 0.000000 4.419906 5.591862 5.028247 4.470904 5.533881 6.495814 7.334502 7.377317 6.524525 6.717690 5.959653 6.374216 7.394249 8.139060 7.986841 7.075030 6.172594 5.576283 5.176517 5.553082 6.817180 8.173678 8.227897 7.514678 7.794291 9.006857 8.767985 7.232718 5.272035 4.972560 6.029456 7.188373 7.401579 6.516641 4.103678 6.126767 8.071511 8.405602 6.963033 2.404159 2.741223 2.404716 1.396410 0.000000 3.090245 4.559691 3.816930 3.174977 4.315655 5.414792 6.296012 6.307464 5.366381 5.585075 4.768757 5.294309 6.439228 7.287624 7.166328 6.183492 5.122016 4.452108 3.864588 4.286724 5.823782 7.212104 7.214826 6.452410 6.857790 8.217345 8.032380 6.406221 4.199455 4.119454 5.354575 6.439952 6.487084 5.466255 3.314114 5.643244 7.411944 7.479592 5.832053 1.349008 2.318650 2.741533 2.400984 1.392701 0.000000 3.046508 6.697848 5.750302 4.581996 6.279181 7.637419 8.424198 8.081266 6.793752 6.427543 5.139444 4.812915 5.917011 6.213802 5.480669 4.272794 3.798660 2.938493 4.631020 5.773512 8.222112 9.475425 8.906209 7.160684 6.768789 7.214252 6.070112 3.977484 3.026702 3.342462 4.236444 4.765805 4.530912 3.693870 3.386960 4.854027 5.672380 5.311294 3.982029 2.070676 1.084947 2.165013 3.397167 3.825380 3.281449 0.000000 5.211523 8.056012 7.296897 6.270050 7.878081 9.109754 9.903163 9.643332 8.475621 8.180118 7.040841 6.749839 7.644443 7.840927 7.160507 6.200331 5.926638 5.318099 6.564223 7.517025 9.587746 10.880589 10.436678 8.859613 8.393241 8.701100 7.590412 5.893740 5.187942 4.970299 5.575136 6.323827 6.496344 5.949324 4.678456 5.762619 7.018748 7.293989 6.397444 3.373494 2.148411 1.084244 2.169075 3.400213 3.825042 2.495485 0.000000 6.041514 7.646763 7.117139 6.419808 7.666634 8.651161 9.445692 9.396325 8.483447 8.481396 7.622820 7.721611 8.599030 9.069346 8.723515 7.873369 7.300625 6.757585 7.011246 7.574915 8.971318 10.280611 10.184095 9.187501 9.100522 9.870664 9.305471 7.835247 6.464133 6.021598 6.770793 7.853640 8.206484 7.546716 5.298061 6.713858 8.579159 9.149949 8.060249 3.877901 3.392122 2.161427 1.085265 2.160915 3.392020 4.309165 2.513998 0.000000 5.233079 5.665356 5.272760 4.953731 5.724789 6.492075 7.305662 7.471389 6.793663 7.132592 6.548163 7.103140 8.069068 8.889396 8.854409 8.007993 7.055899 6.515919 5.753744 5.900129 6.706516 8.040516 8.296003 7.910330 8.352853 9.710758 9.660995 8.233530 6.172201 5.802210 6.835427 8.062607 8.338863 7.458571 4.845346 6.834600 8.925276 9.365091 7.916040 3.372911 3.824796 3.400542 2.169059 1.084331 2.148038 4.908340 4.319383 2.513890 0.000000 3.080829 3.665026 2.948298 2.614159 3.373785 4.385076 5.308673 5.453303 4.645988 5.097241 4.474755 5.279594 6.437074 7.446292 7.486271 6.547412 5.336892 4.712807 3.449112 3.545523 4.758961 6.192515 6.399778 6.005694 6.723964 8.360314 8.431095 6.890817 4.454599 4.440860 5.734142 6.827738 6.831057 5.744005 3.600643 6.036737 7.824715 7.823404 6.053845 2.069148 3.280539 3.825245 3.397269 2.165751 1.084555 4.135268 4.908133 4.309341 2.496104 0.000000 C24H18CoN4O3(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 0 0 0 0 0 0 0 451.2149999999998 AuxInfo=1/0/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1/E:(18,19);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CoO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1498869 0.1205361 0.0935204 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= 18915 NPrTT= 104823 LenC2= 14901 LenP2D= 46415. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 581 RedAO= T EigKep= 2.79D-04 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 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= 593 596 596 596 596 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1515.41020544869 -1515.41020545 1 3.7547 1.448086318033e+03 -1.030680713341e+04 3.958342123448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1177266 IEndB= 1177266 NGot= 13421772800 MDV= 13420981065 LenX= 13420981065 LenY= 13420599759 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. 3.7547 Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 13421771134 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= 153 IRICut= 382 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.08D-13 1.00D-09 XBig12= 1.55D+03 1.35D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.08D-13 1.00D-09 XBig12= 2.25D+02 1.59D+00. 150 vectors produced by pass 2 Test12= 1.08D-13 1.00D-09 XBig12= 1.91D+00 1.47D-01. 150 vectors produced by pass 3 Test12= 1.08D-13 1.00D-09 XBig12= 1.47D-02 1.83D-02. 150 vectors produced by pass 4 Test12= 1.08D-13 1.00D-09 XBig12= 1.11D-04 1.25D-03. 150 vectors produced by pass 5 Test12= 1.08D-13 1.00D-09 XBig12= 6.00D-07 4.76D-05. 101 vectors produced by pass 6 Test12= 1.08D-13 1.00D-09 XBig12= 2.99D-09 3.81D-06. 15 vectors produced by pass 7 Test12= 1.08D-13 1.00D-09 XBig12= 9.53D-12 2.10D-07. 3 vectors produced by pass 8 Test12= 1.08D-13 1.00D-09 XBig12= 5.02D-14 1.03D-08. 3 vectors produced by pass 9 Test12= 1.08D-13 1.00D-09 XBig12= 2.74D-15 2.33D-09. 3 vectors produced by pass 10 Test12= 1.08D-13 1.00D-09 XBig12= 1.31D-14 4.97D-09. 3 vectors produced by pass 11 Test12= 1.08D-13 1.00D-09 XBig12= 1.55D-14 6.99D-09. 1 vectors produced by pass 12 Test12= 1.08D-13 1.00D-09 XBig12= 1.89D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 1029 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 496.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O V V V V V -0.255956 -0.251953 -0.242100 -0.239235 -0.225681 -0.217669 -0.205800 -0.187574 -0.067413 -0.053068 -0.050885 -0.034097 -0.031184 1.562966 3.054132 3.425959 3.511004 1.819911 1.455009 4.526326 1.862316 1.590124 1.594397 1.573053 1.400758 1.566045 beta 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O V V V V V V V V -0.234651 -0.224049 -0.215321 -0.212097 -0.189586 -0.078865 -0.065442 -0.052958 -0.045217 -0.041279 -0.033964 -0.029209 -0.025156 3.779121 2.560556 3.973381 4.797339 1.799172 4.646688 2.023040 2.877907 3.998421 4.154597 1.456802 2.002404 1.498638 1.448086318033D+03 538.215 -45.453 648.188 12.888 -12.071 302.837 622.124 -47.043 728.462 18.084 -19.094 345.809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Co O C O C C C C C N C C C C C C C O N C H H H H H H H H N C C C C C 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 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00416 0.00410 0.06717 0.00073 -0.00036 0.00051 -0.00024 0.00204 0.00541 0.00558 0.00054 -0.00107 0.00109 0.00004 0.00513 0.00153 0.07941 0.07789 -0.00005 0.00003 -0.00006 0.00017 0.00038 0.00007 -0.00012 0.00021 -0.00013 0.05047 -0.00051 0.00083 0.00015 0.00143 0.00101 0.00042 0.00014 -0.00002 0.00017 0.00055 0.07063 -0.00033 0.00173 -0.00006 0.00173 -0.00039 0.00065 0.00024 0.00000 0.00022 0.00066 0.00134 -0.84118 1.53682 -13.57208 0.27453 -0.13610 0.18984 -0.08875 0.76488 0.58280 2.09117 0.20136 -0.40224 0.40689 0.01490 1.92152 0.57499 -16.04674 8.38851 -0.01778 0.04618 -0.09069 0.24916 0.56383 0.09906 -0.17153 0.31908 -0.19725 5.43517 -0.18945 0.30924 0.05516 0.53634 0.37858 0.62468 0.21291 -0.03410 0.25648 0.81993 7.60724 -0.12363 0.64944 -0.02369 0.64827 -0.14502 0.96328 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0.022 -0.0038 7.0E-4 0.0031 -0.507 0.091 0.416 -0.181 0.033 0.148 -0.169 0.03 0.139 7 C 13 -0.0473 -0.0826 0.9955 0.3234 0.9416 0.0935 0.9451 -0.3264 0.0178 -0.0049 -0.0017 0.0066 -0.664 -0.227 0.891 -0.237 -0.081 0.318 -0.221 -0.076 0.297 8 C 13 0.1244 0.9861 0.11 -0.0484 -0.1047 0.9933 0.991 -0.1289 0.0347 -0.0076 -0.0039 0.0115 -1.021 -0.518 1.539 -0.364 -0.185 0.549 -0.34 -0.173 0.513 9 C 13 -0.1162 0.0232 0.993 -0.0391 0.9988 -0.028 0.9925 0.0421 0.1152 -0.0123 -0.0056 0.0179 -0.474 -0.215 0.69 -0.169 -0.077 0.246 -0.158 -0.072 0.23 10 N 14 -0.0249 -0.1796 0.9834 -0.4499 0.8805 0.1494 0.8927 0.4387 0.1027 -0.0208 -0.0118 0.0325 -2.786 -1.581 4.368 -0.994 -0.564 1.558 -0.929 -0.527 1.457 11 C 13 -0.6694 0.7107 -0.2162 -0.1694 0.1373 0.9759 0.7233 0.6899 0.0284 -0.0114 -0.0056 0.017 -1.528 -0.751 2.279 -0.545 -0.268 0.813 -0.51 -0.25 0.76 12 C 13 -0.1355 -0.0629 0.9888 -0.7049 0.7074 -0.0516 0.6962 0.704 0.1402 -0.0081 -0.0016 0.0096 -1.082 -0.212 1.294 -0.386 -0.076 0.462 -0.361 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3.25476 3.26210 3.28745 3.28775 3.28993 3.29986 3.30525 3.30983 3.34065 3.35616 3.35826 3.39662 3.40883 3.44319 3.46563 3.46827 3.47170 3.53717 3.58852 3.59325 3.69804 3.86525 3.91484 3.96855 3.97030 6.77367 6.78139 6.78667 6.80727 6.80962 6.81859 6.85129 23.94623 4-A. -5.71058330e-01 3.82844216e+00 2.13046435e+00 5.38215403e+02 -4.54530637e+01 6.48187748e+02 1.28883853e+01 -1.20714441e+01 3.02836661e+02 -15.9299 0.0007 0.0009 0.0011 10.8396 16.0463 18.1128 22.2261 28.8728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8682 18.0021 27.8988 31.3835 37.6411 45.6929 47.2854 56.3708 81.0399 107.4567 121.5707 124.7645 131.6268 147.2966 147.7994 152.3338 167.1638 170.4058 203.9057 218.9661 238.2045 250.3969 265.8785 287.2541 312.6091 329.6517 343.0110 387.4908 389.5150 392.2981 423.9509 429.6624 441.7338 459.2982 477.6574 501.1867 520.4932 536.9306 576.4121 579.0157 594.9497 612.5909 631.1572 633.2790 652.6993 653.0541 653.4461 686.0525 703.5203 706.4932 707.9909 744.3024 751.1888 761.4885 765.9474 768.0591 768.7269 792.1866 822.3530 855.2212 857.7657 888.7320 896.8913 898.8005 919.2191 939.3117 968.4000 969.4877 977.8485 986.2635 986.4976 1002.4026 1002.6837 1024.1431 1028.1582 1029.4381 1029.9409 1031.5953 1044.2969 1044.4622 1063.3522 1071.8538 1089.3596 1089.8331 1092.5880 1093.9221 1097.2355 1153.8659 1168.2378 1169.8489 1170.0171 1178.9891 1221.8038 1227.9985 1229.7030 1235.2115 1275.4237 1291.2939 1298.0084 1325.8503 1326.8593 1335.2384 1365.5349 1370.9113 1380.0263 1380.7067 1411.8872 1425.0176 1454.5160 1471.1050 1478.6090 1479.5688 1505.1848 1513.9905 1518.4088 1518.7718 1525.7837 1551.8836 1586.7303 1622.7077 1623.2741 1633.1144 1646.7644 1650.3277 1651.1393 1660.9341 3182.0542 3186.0910 3200.5506 3206.2440 3212.9050 3214.1256 3218.8403 3218.9765 3219.1934 3221.5646 3223.2670 3226.8490 3229.1908 3233.5851 3234.6963 3239.1884 3240.0808 3624.4355 5.5053 5.7254 5.1901 4.0703 5.4948 5.2716 5.1998 5.5564 6.8402 6.1093 6.9620 6.0393 5.7344 6.1587 5.6592 6.3280 7.1378 6.8791 13.0317 11.2305 5.8744 9.2680 7.0976 9.2647 9.5288 7.6183 5.7033 2.6462 2.6539 10.8740 3.8523 3.9378 2.3952 7.6760 2.5424 2.4227 5.2881 3.4044 6.8077 3.9716 6.8845 7.4484 6.8603 6.8413 5.7486 6.3191 6.3235 6.7934 4.2476 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12.7069 2.9511 1.3266 0.3935 8.7423 4.3277 70.3290 129.6040 4.7879 23.4824 192.5976 29.4617 9.3042 25.5406 125.4730 0.8359 38.5909 10.7292 38.5872 0.0773 0.0258 0.7670 4.9507 0.4733 1.6770 1.4509 1.7814 1.0676 0.2795 0.0957 4.2767 0.0307 0.3510 17.9592 21.4332 8.2445 6.6972 23.9950 21.5985 26.6042 28.0971 16.9627 0.3027 10.7204 76.3811 4.3380 3.8942 3.4712 12.2193 66.4242 15.4228 18.6456 14.1843 149.4018 433.0319 70.8020 1.4536 0.1395 92.3640 210.8452 721.5566 2.6976 12.4453 80.6584 146.2801 106.0722 239.4070 75.4927 66.5149 494.0708 1415.7881 4.1013 10.0124 359.1880 429.9960 63.5590 10.3820 7.0766 66.3554 134.3055 65.5668 59.8393 52.9278 22.8877 4.5512 50.0645 5.5652 2.2767 1.8904 7.2258 4.2627 42.9873 8.4808 5.3918 3.4092 20.7655 25.3414 23.2860 5.4720 5.9401 214.3308 27 8 6 8 6 6 6 6 6 7 6 6 6 6 6 6 6 8 7 6 1 1 1 1 1 1 1 1 7 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 1 1 1 1 1 -0.00 -0.01 -0.00 -0.01 -0.02 0.10 -0.01 -0.01 0.05 -0.01 -0.01 0.06 -0.00 -0.01 -0.03 0.00 -0.00 -0.10 0.00 0.00 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