Gaussian 09 GINC-N212 CRAIGMI Generic comment. This file copied from base file to build structs from ES64L-G09RevE.01 14-Mar-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 129 129 C1[X(C18H20FeN4O2)] C1[X(C18H20FeN4O2)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh 360.0631999999999 2 3 AuxInfo=1/0/N:8,22,35,6,23,36,5,21,34,4,24,37,13,30,43,3,20,33,2,25,38,12;1;17;16/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19-1,20-1,21-1;;;/rA:45FeNC3C3C3C3HC3HHHN4CHHO1O3HHC3C3C3C3C3NHHHHCHHC3C3C3C3C3NHHHHCHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s8;s1;s3s12;s13;s13;s1;s1;s17;s17;;s20;s21;s22;s23;s1s20s24;s22;s21;s23;s24;s12s20;s30;s30;;s33;s34;s35;s36;s1s33s37;s35;s34;s36;s37;s12s33;s43;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/64506/Gau-21777.inp" -scrdir="/localscratch/64506/" chk=5Fe_O-LS-axial.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh 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 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=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 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Generic comment. This file copied from base file to build structs from 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 56 14 12 12 12 12 1 12 1 1 1 14 12 1 1 16 16 1 1 12 12 12 12 12 14 1 1 1 1 12 1 1 12 12 12 12 12 14 1 1 1 1 12 1 1 55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 2 0 0 0 0 1 0 1 1 1 2 0 1 1 0 0 1 1 0 0 0 0 0 2 1 1 1 1 0 1 1 0 0 0 0 0 2 1 1 1 1 0 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 (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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 12 12 12 13 13 17 17 20 20 20 21 21 22 22 23 23 24 24 30 30 33 33 33 34 34 35 35 36 36 37 37 43 43 2 12 16 17 25 38 3 4 5 13 6 7 8 9 8 10 11 13 30 43 14 15 18 19 21 25 30 22 27 23 26 24 28 25 29 31 32 34 38 43 35 40 36 39 37 41 38 42 44 45 1.9325 2.1154 1.82 1.82 1.8683 1.9244 1.3566 1.3583 1.3933 1.4961 1.3829 1.0831 1.393 1.0838 1.4002 1.0831 1.0844 1.505 1.6938 1.6806 1.0943 1.0939 0.96 0.96 1.5898 1.3472 1.54 1.3961 1.0974 1.396 1.0993 1.407 1.0974 1.3474 1.1047 1.07 1.07 1.4069 1.3472 1.54 1.3961 1.0974 1.396 1.0993 1.407 1.0974 1.3474 1.1047 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 12 12 12 16 16 16 17 25 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 1 13 13 30 3 3 3 12 12 14 1 1 18 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 1 1 20 12 12 12 20 20 31 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 1 1 33 12 12 12 33 33 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 30 30 30 30 30 30 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 43 43 43 43 43 43 12 16 17 38 17 25 38 17 25 38 25 38 3 4 4 5 13 13 6 7 7 8 9 9 8 10 10 6 11 11 13 30 43 30 43 43 12 14 15 14 15 15 18 19 19 25 30 30 22 27 27 23 26 26 24 28 28 25 29 29 20 24 24 20 31 32 31 32 32 38 43 43 35 40 40 36 39 39 37 41 41 38 42 42 33 37 37 33 44 45 44 45 45 84.2097 95.2161 91.5821 83.983 89.1603 92.8288 84.5851 94.8357 87.5207 91.3981 91.4864 92.6526 116.719 121.907 121.3678 119.9876 117.2521 122.6472 120.6317 116.6098 122.7566 119.3099 119.1084 121.5794 118.9664 119.2897 121.7422 119.7167 119.9753 120.3079 107.3801 96.8993 106.9472 155.7059 93.0994 80.338 112.5612 107.6077 111.001 107.6653 110.1317 107.6632 120.0 120.0 120.0 111.1171 134.7547 114.1172 122.1256 116.7589 121.1114 118.7792 120.5988 120.6219 118.5054 121.1328 120.3618 123.4969 120.7935 115.7097 117.8936 115.9249 125.9579 117.7014 104.5684 105.8553 109.4712 109.4712 109.4713 123.4828 120.7972 115.72 118.5252 120.3635 121.1114 118.7792 120.5988 120.6219 118.5054 121.1328 120.3618 123.4969 120.7935 115.7097 122.5575 120.1492 117.2105 109.9199 109.9948 108.4945 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 A96 A97 A98 A99 2 12 17 2 12 17 1 1 1 1 1 1 25 16 38 25 16 38 12 2 2 12 2 2 -1 -1 -1 -2 -2 -2 177.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4258 175.5651 183.1224 176.0021 174.137 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 12 12 16 16 17 17 38 38 3 3 4 4 2 2 2 17 17 17 25 25 25 38 38 38 2 2 12 12 16 16 25 25 18 18 19 19 12 12 16 16 17 17 38 38 2 2 12 12 16 16 25 25 1 1 4 4 1 1 3 3 2 2 13 13 2 2 2 5 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 30 30 30 43 43 43 1 1 1 13 13 13 43 43 43 1 1 1 13 13 13 30 30 30 25 25 30 30 21 21 30 30 21 21 21 25 25 25 20 20 27 27 21 21 26 26 22 22 28 28 23 23 29 29 38 38 43 43 34 34 43 43 34 34 34 38 38 38 33 33 40 40 34 34 39 39 35 35 41 41 36 36 42 42 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 2 2 2 2 2 2 2 2 25 25 25 25 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 38 38 38 38 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 30 43 43 43 43 43 43 43 43 43 21 21 21 21 25 25 25 25 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 34 34 34 34 38 38 38 38 43 43 43 43 43 43 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 3 4 3 4 3 4 3 4 20 24 20 24 13 30 43 13 30 43 13 30 43 13 30 43 18 19 18 19 18 19 18 19 33 37 33 37 20 24 20 24 20 24 20 24 33 37 33 37 33 37 33 37 5 13 5 13 6 7 6 7 8 9 8 9 12 14 15 12 14 15 8 10 8 10 6 11 6 11 5 11 5 11 3 14 15 3 14 15 3 14 15 20 31 32 20 31 32 20 31 32 33 44 45 33 44 45 33 44 45 22 27 22 27 1 24 1 24 12 31 32 12 31 32 23 26 23 26 24 28 24 28 25 29 25 29 1 20 1 20 35 40 35 40 1 37 1 37 12 44 45 12 44 45 36 39 36 39 37 41 37 41 38 42 38 42 1 33 1 33 -3.5065 177.3935 -179.5086 1.3914 85.4887 -93.6113 -88.6484 92.2516 -10.9021 175.6733 168.1816 -5.243 10.0159 -170.8382 -88.8781 -81.6597 97.4862 179.4463 -173.1066 6.0394 87.9995 94.4943 -86.3598 -4.3997 82.5795 -97.4205 166.7631 -13.2369 -12.7917 167.2083 -100.4286 79.5714 168.7826 -12.1411 -8.1448 170.9316 -7.2497 177.8566 168.7406 -6.1531 -96.4822 88.6241 77.4546 -97.4391 89.4919 -93.9094 4.7654 -178.636 -175.4094 1.1892 -87.8273 88.7714 179.3671 -4.3973 -1.5277 174.7078 179.6664 -0.8211 0.6079 -179.8795 1.1722 -179.3728 -174.853 4.6021 13.2478 -105.2164 137.2145 -170.6246 70.9111 -46.6579 0.6467 -179.8116 -178.8351 0.7067 0.068 179.9723 -179.3732 0.5312 -0.9637 179.1323 179.5063 -0.3977 -14.491 103.9394 -138.9376 167.5701 -73.9994 43.1236 94.3432 -147.2263 -30.1033 -5.0181 -126.7164 117.6992 173.0005 51.3023 -64.2822 -111.1137 127.188 11.6036 3.9641 -116.643 123.6384 -105.2578 134.1351 14.4164 98.2944 -22.3127 -142.0313 1.4547 -179.2789 -179.8663 -0.5998 -175.8364 -1.5117 5.1913 179.516 -177.9218 -58.7807 61.2193 0.7281 119.8692 -120.1308 -0.7602 179.3086 -179.9952 0.0736 0.0043 -179.9944 179.9354 -0.0632 0.0051 179.9933 -179.9962 -0.008 175.3404 0.9172 -4.6484 -179.0715 0.01 179.9941 -179.9926 -0.0086 176.6919 -0.001 -3.3056 -179.9985 179.07 -60.0075 59.9925 -0.9325 119.9901 -120.0099 -0.0113 -179.9425 -179.9952 0.0736 0.0043 -179.9944 179.9354 -0.0632 0.0051 179.9933 -179.9962 -0.008 -176.7833 -0.0067 3.2279 -179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 75973 LenC2= 13059 LenP2D= 40940. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 489 RedAO= T EigKep= 1.54D-04 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Using GEDIIS/GDIIS optimizer. local minimum Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00053 0.00219 0.00480 0.00590 0.00768 0.01151 0.01376 0.01490 0.01534 0.01606 0.01751 0.01837 0.01881 0.02058 0.02068 0.02080 0.02102 0.02114 0.02128 0.02141 0.02169 0.02180 0.02181 0.02201 0.02214 0.02240 0.02283 0.02312 0.02341 0.02534 0.02612 0.03303 0.03951 0.04135 0.04233 0.04941 0.05340 0.05467 0.05814 0.06554 0.06596 0.07224 0.07689 0.08131 0.08832 0.09186 0.09448 0.09894 0.10124 0.10210 0.10446 0.11217 0.11409 0.13376 0.15886 0.15915 0.15967 0.15989 0.15992 0.16001 0.16004 0.16013 0.16018 0.16026 0.16048 0.16077 0.16368 0.17216 0.18265 0.18418 0.19927 0.20841 0.21619 0.21970 0.21990 0.22083 0.22460 0.22638 0.22804 0.22947 0.23250 0.24456 0.24650 0.24729 0.27402 0.27860 0.29103 0.29549 0.30670 0.32435 0.33216 0.33233 0.33764 0.33783 0.33967 0.33969 0.33972 0.33986 0.34609 0.35268 0.35468 0.35542 0.35624 0.35632 0.37217 0.37431 0.37553 0.39291 0.40474 0.40972 0.42062 0.42842 0.43126 0.43342 0.44045 0.44717 0.45233 0.46375 0.47327 0.47801 0.48218 0.49212 0.51499 0.52160 0.53584 0.54118 0.55621 0.64279 RFO step: Lambda=-4.41185177D-10. 1 2 0.00002505 0.00000000 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 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 A99 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 3.71952 3.90638 3.08263 3.83101 3.72101 3.65416 2.56379 2.54728 2.63192 2.84545 2.62661 2.04714 2.63698 2.04857 2.63977 2.04760 2.04982 2.82648 2.82648 2.84085 2.06591 2.06559 1.84149 1.84181 2.63144 2.56447 2.84570 2.63733 2.04853 2.63965 2.04978 2.62684 2.04758 2.54730 2.04719 2.06687 2.06586 2.63768 2.55039 2.83871 2.63042 2.04884 2.64217 2.04957 2.62118 2.04765 2.55476 2.04515 2.06629 2.06582 1.43552 1.71093 1.54121 1.56185 1.52226 1.43061 1.47401 1.64046 1.70649 1.64654 1.56707 1.57311 2.00783 2.16979 2.10413 2.10809 2.01140 2.16307 2.11571 2.02606 2.14141 2.07807 2.08472 2.12039 2.07594 2.08591 2.12131 2.08434 2.09659 2.10223 1.85046 1.84239 1.91106 1.96917 1.94467 1.94029 1.89530 1.90418 1.94839 1.88434 1.93896 1.89136 1.88763 1.92840 1.83145 2.10922 2.16569 2.00773 2.07732 2.08504 2.12082 2.08437 2.09661 2.10219 2.07647 2.12103 2.08567 2.11547 2.14085 2.02686 2.00607 2.17283 2.10344 1.89006 1.88361 1.94069 1.90509 1.95003 1.89302 2.10795 2.12907 2.04610 2.08220 2.08062 2.12036 2.07961 2.09927 2.10430 2.07760 2.12276 2.08283 2.11647 2.14258 2.02414 2.03765 2.14291 2.10254 1.95478 1.90429 1.90795 1.90806 1.91546 1.87139 2.86613 3.14645 3.10306 3.12141 3.12037 3.00016 -0.24072 2.84328 2.92210 -0.27709 1.28511 -1.91408 -1.71506 1.36894 0.02509 -3.03501 3.07479 0.01469 0.49877 2.59193 -1.60115 -1.04875 1.04442 3.13452 -2.62264 -0.52947 1.56063 2.07371 -2.11631 -0.02621 0.84815 2.84365 2.28489 -2.00279 -0.86110 1.13440 -2.56767 -0.57217 2.25992 -0.85517 -1.98263 1.18546 0.26717 -2.83014 -2.89574 0.29014 -1.25514 1.93074 1.73989 -1.35742 1.43577 -1.69155 0.00002 -3.12730 -3.13677 0.01911 -1.42970 1.72617 3.08789 -0.09013 0.00153 3.10670 -3.09289 0.04904 -0.01190 3.13003 0.00798 -3.13142 -3.09390 0.04989 0.51634 -1.53344 2.65986 -2.66297 1.57043 -0.51945 0.01239 -3.13713 -3.12956 0.00410 -0.00719 -3.14071 3.13216 -0.00135 -0.00268 3.13081 -3.13617 -0.00268 -0.65621 1.40618 -2.80542 -2.66453 -0.60214 1.46945 1.42171 -2.79908 -0.72750 0.68702 -1.37318 2.83584 2.70019 0.63999 -1.43418 -1.38370 2.83928 0.76512 0.04540 -2.06953 2.17219 -1.99603 2.17223 0.13076 2.07435 -0.04058 -2.08204 -0.00825 3.13156 3.09591 -0.04748 -3.10059 -0.00136 0.07523 -3.10873 2.64870 -1.58803 0.50555 -0.52837 1.51809 -2.67152 0.00806 -3.14143 -3.13170 0.00199 0.00130 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-0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 3.71952 3.90636 3.08263 3.83101 3.72103 3.65415 2.56378 2.54728 2.63192 2.84545 2.62661 2.04714 2.63698 2.04857 2.63977 2.04760 2.04982 2.82648 2.82647 2.84085 2.06591 2.06559 1.84150 1.84181 2.63144 2.56446 2.84570 2.63733 2.04853 2.63965 2.04978 2.62684 2.04758 2.54730 2.04719 2.06686 2.06586 2.63768 2.55040 2.83871 2.63042 2.04884 2.64217 2.04957 2.62118 2.04765 2.55476 2.04515 2.06629 2.06582 1.43552 1.71093 1.54122 1.56185 1.52224 1.43062 1.47402 1.64047 1.70648 1.64654 1.56704 1.57312 2.00784 2.16977 2.10413 2.10809 2.01140 2.16308 2.11571 2.02606 2.14141 2.07807 2.08472 2.12039 2.07594 2.08592 2.12131 2.08434 2.09659 2.10223 1.85048 1.84239 1.91106 1.96917 1.94465 1.94031 1.89529 1.90419 1.94840 1.88436 1.93895 1.89136 1.88765 1.92841 1.83145 2.10922 2.16567 2.00774 2.07732 2.08504 2.12082 2.08437 2.09661 2.10219 2.07647 2.12103 2.08567 2.11547 2.14085 2.02686 2.00605 2.17285 2.10344 1.89006 1.88361 1.94069 1.90508 1.95002 1.89302 2.10795 2.12908 2.04609 2.08221 2.08061 2.12036 2.07961 2.09927 2.10430 2.07760 2.12276 2.08283 2.11647 2.14258 2.02414 2.03765 2.14291 2.10253 1.95478 1.90429 1.90795 1.90805 1.91546 1.87139 2.86614 3.14645 3.10307 3.12139 3.12037 3.00015 -0.24069 2.84328 2.92212 -0.27709 1.28511 -1.91410 -1.71504 1.36894 0.02512 -3.03500 3.07482 0.01470 0.49875 2.59192 -1.60115 -1.04878 1.04439 3.13450 -2.62264 -0.52947 1.56064 2.07369 -2.11632 -0.02621 0.84814 2.84365 2.28488 -2.00279 -0.86112 1.13440 -2.56767 -0.57215 2.25992 -0.85520 -1.98262 1.18545 0.26718 -2.83014 -2.89572 0.29014 -1.25511 1.93075 1.73990 -1.35742 1.43577 -1.69156 0.00002 -3.12730 -3.13676 0.01910 -1.42971 1.72615 3.08787 -0.09016 0.00154 3.10670 -3.09287 0.04906 -0.01191 3.13002 0.00797 -3.13142 -3.09390 0.04989 0.51634 -1.53346 2.65984 -2.66298 1.57041 -0.51948 0.01239 -3.13714 -3.12956 0.00410 -0.00719 -3.14070 3.13216 -0.00135 -0.00268 3.13081 -3.13617 -0.00268 -0.65620 1.40621 -2.80539 -2.66452 -0.60212 1.46947 1.42172 -2.79906 -0.72747 0.68701 -1.37320 2.83582 2.70020 0.63999 -1.43417 -1.38371 2.83927 0.76510 0.04539 -2.06953 2.17218 -1.99604 2.17222 0.13075 2.07435 -0.04058 -2.08205 -0.00826 3.13155 3.09590 -0.04748 -3.10060 -0.00136 0.07521 -3.10874 2.64871 -1.58801 0.50556 -0.52835 1.51811 -2.67150 0.00808 -3.14142 -3.13169 0.00199 0.00130 3.13650 -3.13236 0.00284 -0.01110 3.13249 3.13675 -0.00284 3.10620 0.01121 -0.03726 -3.13225 -0.00275 3.14052 3.12688 -0.01303 -3.12523 0.00245 0.02777 -3.12774 3.10380 -1.06663 0.98132 -0.04934 2.06342 -2.17182 0.00051 -3.14104 3.14038 -0.00116 0.00197 -3.14098 -3.13967 0.00056 -0.00235 3.13908 3.14057 -0.00118 3.12695 0.00014 -0.01450 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000120 0.000025 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.838607e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 12 12 12 13 13 17 17 20 20 20 21 21 22 22 23 23 24 24 30 30 33 33 33 34 34 35 35 36 36 37 37 43 43 2 12 16 17 25 38 3 4 5 13 6 7 8 9 8 10 11 13 30 43 14 15 18 19 21 25 30 22 27 23 26 24 28 25 29 31 32 34 38 43 35 40 36 39 37 41 38 42 44 45 1.9683 2.0672 1.6313 2.0273 1.9691 1.9337 1.3567 1.348 1.3928 1.5057 1.3899 1.0833 1.3954 1.0841 1.3969 1.0835 1.0847 1.4957 1.4957 1.5033 1.0932 1.0931 0.9745 0.9746 1.3925 1.3571 1.5059 1.3956 1.084 1.3968 1.0847 1.3901 1.0835 1.348 1.0833 1.0937 1.0932 1.3958 1.3496 1.5022 1.392 1.0842 1.3982 1.0846 1.3871 1.0836 1.3519 1.0822 1.0934 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 12 12 12 16 16 16 17 25 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 1 13 13 30 3 3 3 12 12 14 1 1 18 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 1 1 20 12 12 12 20 20 31 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 1 1 33 12 12 12 33 33 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 30 30 30 30 30 30 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 43 43 43 43 43 43 12 16 17 38 17 25 38 17 25 38 25 38 3 4 4 5 13 13 6 7 7 8 9 9 8 10 10 6 11 11 13 30 43 30 43 43 12 14 15 14 15 15 18 19 19 25 30 30 22 27 27 23 26 26 24 28 28 25 29 29 20 24 24 20 31 32 31 32 32 38 43 43 35 40 40 36 39 39 37 41 41 38 42 42 33 37 37 33 44 45 44 45 45 82.2491 98.0289 88.305 89.4872 87.2192 81.9679 84.4548 93.9913 97.7749 94.3397 89.7867 90.1325 115.0403 124.3196 120.5576 120.7848 115.2445 123.935 121.2214 116.0848 122.6939 119.0648 119.4456 121.4895 118.9424 119.5141 121.5419 119.4239 120.1257 120.4488 106.0236 105.5613 109.4957 112.8251 111.4213 111.1707 108.5926 109.1017 111.6347 107.965 111.0942 108.3669 108.1532 110.4893 104.9346 120.8495 124.0847 115.0343 119.022 119.4641 121.5138 119.4253 120.1266 120.4465 118.973 121.526 119.5 121.2074 122.6618 116.1307 114.9392 124.4938 120.5182 108.2923 107.9229 111.1931 109.1534 111.7284 108.4621 120.7768 121.987 117.2329 119.3014 119.2106 121.4879 119.153 120.2795 120.5675 119.0375 121.6253 119.3372 121.2645 122.761 115.9744 116.7488 122.7796 120.4665 112.0008 109.108 109.3175 109.3236 109.7476 107.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 A95 A96 A97 A98 2 12 17 2 12 1 1 1 1 1 25 16 38 25 16 12 2 2 12 2 -1 -1 -1 -2 -2 164.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2781 177.7923 178.8434 178.7838 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 12 12 16 16 17 17 38 38 3 3 4 4 2 2 2 17 17 17 25 25 25 38 38 38 2 2 12 12 16 16 25 25 18 18 19 19 12 12 16 16 17 17 38 38 2 2 12 12 16 16 25 25 1 1 4 4 1 1 3 3 2 2 13 13 2 2 2 5 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 30 30 30 43 43 43 1 1 1 13 13 13 43 43 43 1 1 1 13 13 13 30 30 30 25 25 30 30 21 21 30 30 21 21 21 25 25 25 20 20 27 27 21 21 26 26 22 22 28 28 23 23 29 29 38 38 43 43 34 34 43 43 34 34 34 38 38 38 33 33 40 40 34 34 39 39 35 35 41 41 36 36 42 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 2 2 2 2 2 2 2 2 25 25 25 25 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 38 38 38 38 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 30 43 43 43 43 43 43 43 43 43 21 21 21 21 25 25 25 25 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 34 34 34 34 38 38 38 38 43 43 43 43 43 43 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 3 4 3 4 3 4 3 4 20 24 20 24 13 30 43 13 30 43 13 30 43 13 30 43 18 19 18 19 18 19 18 19 33 37 33 37 20 24 20 24 20 24 20 24 33 37 33 37 33 37 33 37 5 13 5 13 6 7 6 7 8 9 8 9 12 14 15 12 14 15 8 10 8 10 6 11 6 11 5 11 5 11 3 14 15 3 14 15 3 14 15 20 31 32 20 31 32 20 31 32 33 44 45 33 44 45 33 44 45 22 27 22 27 1 24 1 24 12 31 32 12 31 32 23 26 23 26 24 28 24 28 25 29 25 29 1 20 1 20 35 40 35 40 1 37 1 37 12 44 45 12 44 45 36 39 36 39 37 41 37 41 38 42 38 42 1 33 1 -13.7922 162.9078 167.4241 -15.876 73.6312 -109.6689 -98.2655 78.4344 1.4374 -173.8933 176.1727 0.8419 28.5774 148.5069 -91.7389 -60.0889 59.8406 179.5948 -150.266 -30.3365 89.4177 118.8146 -121.2559 -1.5017 48.5952 162.9289 130.9148 -114.7514 -49.3375 64.9963 -147.1164 -32.7826 129.4841 -48.9975 -113.5964 67.922 15.3075 -162.1553 -165.9135 16.6238 -71.9143 110.623 99.6883 -77.7744 82.2634 -96.9185 0.001 -179.1809 -179.7234 1.0947 -81.9159 98.9022 176.9229 -5.1643 0.0879 178.0006 -177.2097 2.8097 -0.682 179.3375 0.4573 -179.4172 -177.2672 2.8584 29.5843 -87.8596 152.3987 -152.577 89.9792 -29.7626 0.7102 -179.7446 -179.3106 0.2347 -0.412 -179.9492 179.4597 -0.0774 -0.1537 179.382 -179.6894 -0.1537 -37.5982 80.5683 -160.7385 -152.6666 -34.5001 84.1931 81.4578 -160.3757 -41.6825 39.3633 -78.6776 162.4815 154.7094 36.6685 -82.1724 -79.2802 162.6789 43.838 2.6012 -118.5754 124.4573 -114.3639 124.4595 7.4922 118.8516 -2.325 -119.2923 -0.4725 179.425 177.3823 -2.7202 -177.6506 -0.078 4.3103 -178.1172 151.7594 -90.9874 28.9658 -30.2732 86.98 -153.0668 0.462 -179.9909 -179.4333 0.1138 0.0748 179.7086 -179.4708 0.163 -0.6356 179.4782 179.7231 -0.1631 177.971 0.6417 -2.1358 -179.465 -0.1587 179.9375 179.1576 -0.7462 -179.0606 0.1413 1.5915 -179.2065 177.833 -61.1148 56.2236 -2.8276 118.2245 -124.437 0.029 -179.9681 179.9306 -0.0666 0.1135 -179.9651 -179.8893 0.032 -0.1352 179.8555 179.9416 -0.0677 179.1599 0.0075 -0.8315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 3 4 5 6 8 13 20 21 22 23 24 30 33 34 35 36 37 43 6-31g(d) 7 9 10 11 14 15 18 19 26 27 28 29 31 32 39 40 41 42 44 45 6-31g(d,p) 2 12 25 38 6-31+g(d) 16 17 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 7 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 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 389 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 45 45 45 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. 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3.809049 4.719020 5.708899 4.859362 5.004230 6.024150 6.545601 6.536329 4.779988 5.583057 6.089279 5.871544 5.097295 4.520853 6.910194 6.087373 6.558474 5.256195 4.772073 5.743292 4.945423 1.395802 0.000000 4.700294 5.058290 5.559677 5.333283 6.286313 6.090471 5.274335 6.532438 6.909973 6.590361 7.315018 4.889941 5.808244 6.767068 6.073862 5.135241 6.705355 7.125300 7.161407 5.638962 6.397708 6.648284 6.180607 5.389089 5.106441 7.446514 7.033572 6.679577 5.301528 5.864433 6.799575 6.163956 2.405731 1.391960 0.000000 4.198810 4.670660 5.486446 4.748465 6.294001 5.652105 4.430462 6.369199 7.088047 6.043169 7.215712 4.980912 5.914973 6.762581 6.409172 4.208860 6.215808 6.525486 6.604221 5.559716 6.396346 6.480701 5.746134 4.810960 4.720401 7.340509 7.197571 6.138981 4.467354 5.961595 6.781582 6.484930 2.756185 2.405952 1.398176 0.000000 2.897858 3.566059 4.542612 3.747738 5.511217 4.864160 3.379362 5.648926 6.381489 5.357586 6.602677 4.035170 4.973528 5.699553 5.643633 2.831900 4.885234 5.172478 5.259278 4.596004 5.582457 5.725470 4.930174 3.794796 3.604414 6.685984 6.455871 5.422959 3.407584 5.005104 5.703344 5.697578 2.345075 2.749518 2.400315 1.387067 0.000000 1.933697 2.746853 3.508535 3.385924 4.627847 4.537421 3.359939 5.060369 5.407052 5.268751 6.070469 2.690694 3.700910 4.447823 4.362377 2.622511 3.950353 4.385833 4.418012 3.540494 4.667164 5.096268 4.561737 3.399171 2.762979 6.109506 5.450427 5.289501 3.359037 3.723403 4.447591 4.403531 1.349611 2.386957 2.768157 2.387063 1.351921 0.000000 5.784624 6.068665 6.508741 6.266941 7.125445 6.909079 6.203151 7.316121 7.691338 7.331558 8.012506 5.883053 6.763811 7.755379 6.931538 6.180234 7.787145 8.203842 8.240807 6.596811 7.252990 7.451254 7.014279 6.330896 6.122145 8.168954 7.834681 7.438254 6.236079 6.826432 7.795114 7.031622 3.393171 2.153212 1.084588 2.161854 3.389387 3.852742 0.000000 4.953000 5.192507 5.166572 5.846776 5.826715 6.461565 6.156147 6.449533 6.138332 7.189666 7.173999 4.201091 5.006979 6.026787 4.911917 5.975791 6.702745 7.274626 7.237414 5.229882 5.914616 6.529776 6.512728 5.872960 5.221410 7.266841 6.244262 7.235541 6.159273 5.063557 6.070308 5.004977 2.144951 1.084197 2.165539 3.401454 3.833103 3.357902 2.505155 0.000000 5.035290 5.474172 6.389066 5.348076 7.131540 6.197641 4.867074 7.047116 7.971545 6.423455 7.844135 6.011586 6.920839 7.740166 7.448248 4.748696 7.009600 7.241767 7.347017 6.467247 7.243968 7.174476 6.308792 5.421950 5.529236 7.988712 8.091451 6.541546 4.915744 6.968547 7.758473 7.526050 3.839076 3.400783 2.172063 1.083569 2.137954 3.357544 2.517954 4.319623 0.000000 2.946134 3.675943 4.859356 3.645530 5.833746 4.844367 2.995952 5.827444 6.793296 5.217402 6.792909 4.538349 5.404373 5.983852 6.210050 2.270030 4.737038 4.886459 5.016785 4.903647 5.894271 5.896585 4.909476 3.695437 3.711836 6.867980 6.854696 5.285069 3.035152 5.426221 5.975809 6.251047 3.296130 3.830069 3.402552 2.172524 1.082245 2.068947 4.315832 4.912828 2.503841 0.000000 2.933831 3.359375 3.126783 4.487196 4.171805 5.299194 4.982222 5.164166 4.491283 6.270485 6.070807 1.503315 2.477805 3.384561 2.609849 4.421492 4.236842 4.911697 4.812719 3.093591 4.131355 5.112833 5.242804 4.436143 3.318869 6.019211 4.459564 6.211107 4.934141 2.474104 3.387504 2.620374 1.502181 2.534998 3.800331 4.257158 3.696795 2.435871 4.684186 2.740369 5.339224 4.504255 0.000000 3.646782 4.384547 4.131526 5.543364 5.172912 6.389814 5.979397 6.227890 5.380781 7.360953 7.113859 2.128787 3.229603 3.980034 3.208639 5.111352 4.816625 5.607819 5.239433 2.881523 3.597553 4.617925 4.984915 4.455445 3.440878 5.403780 3.758371 5.956897 5.128332 2.428977 3.474322 2.210927 2.130536 2.839673 4.137491 4.740009 4.311476 3.135952 4.912882 2.800789 5.805417 5.146877 1.093435 0.000000 3.696416 3.561764 2.982785 4.602596 3.711715 5.142621 5.271652 4.760514 3.840642 6.121396 5.542974 2.131266 2.443072 3.468235 2.175051 5.176464 4.846751 5.419427 5.541717 4.082308 5.098110 6.153294 6.332894 5.510776 4.360383 7.029166 5.294452 7.304038 5.965495 3.194089 3.963745 3.150311 2.135720 2.814744 4.131732 4.761628 4.351659 3.176615 4.895565 2.740880 5.830161 5.198753 1.093185 1.760252 0.000000 C18H20FeN4O2(2+,3) 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 0 360.0631999999999 AuxInfo=1/0/N:8,22,35,6,23,36,5,21,34,4,24,37,13,30,43,3,20,33,2,25,38,12;1;17;16/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19-1,20-1,21-1;;;/rA:45FeNC3C3C3C3HC3HHHN4CHHO1O3HHC3C3C3C3C3NHHHHCHHC3C3C3C3C3NHHHHCHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s8;s1;s3s12;s13;s13;s1;s1;s17;s17;;s20;s21;s22;s23;s1s20s24;s22;s21;s23;s24;s12s20;s30;s30;;s33;s34;s35;s36;s1s33s37;s35;s34;s36;s37;s12s33;s43;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3396667 0.2068225 0.1760182 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= 509 512 512 513 513 MxSgAt= 45 MxSgA2= 45. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 75973 LenC2= 13068 LenP2D= 40917. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 489 RedAO= T EigKep= 1.30D-04 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 509 512 512 513 513 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1189.17532470151 -1189.73529337548 -0.559968673973 -1187.84687023571 1.888423139774 -1185.35941408152 2.487456154191 -1190.29401806646 -4.934603984944 -1190.39343388780 -0.099415821335 -1190.42935877603 -0.035924888233 -1190.43891261777 -0.009553841741 -1190.44066033184 -0.001747714069 -1190.44094358550 -0.000283253661 -1190.44129349319 -0.000349907690 -1190.44149761943 -0.000204126241 -1190.44157744916 -0.000079829726 -1190.44163706087 -0.000059611712 -1190.44175615010 -0.000119089234 -1190.44181830360 -0.000062153494 -1190.44183000225 -0.000011698657 -1190.44183448033 -0.000004478078 -1190.44184194534 -0.000007465010 -1190.44185058555 -0.000008640203 -1190.44186328003 -0.000012694486 -1190.44186782133 -0.000004541298 -1190.44186932360 -0.000001502268 -1190.44187045638 -0.000001132783 -1190.44187083189 -0.000000375510 -1190.44187101656 -0.000000184673 -1190.44187113738 -0.000000120814 -1190.44187120687 -0.000000069494 -1190.44187124814 -0.000000041268 -1190.44187128339 -0.000000035246 -1190.44187131447 -0.000000031082 -1190.44187132627 -0.000000011798 -1190.44187133777 -0.000000011508 -1190.44187134560 -0.000000007829 -1190.44187134990 -0.000000004299 -1190.44187135059 -0.000000000683 -1190.44187135077 -0.000000000184 -1190.44187135085 -0.000000000084 -1190.44187135086 -0.000000000007 -1190.44187135087 -0.000000000005 -1190.44187135097 -0.000000000101 -1190.44187135 41 2.0252 1.128767177356e+03 -7.968620155924e+03 3.024551005249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 835492 IEndB= 835492 NGot= 13421772800 MDV= 13421210375 LenX= 13421210375 LenY= 13420941533 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. 2.0252 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 Fe N C C C C H C H H H N C H H O O H H C C C C C N H H H H C H H C C C C C N H H H H C H H 57 14 13 13 13 13 1 13 1 1 1 14 13 1 1 17 17 1 1 13 13 13 13 13 14 1 1 1 1 13 1 1 13 13 13 13 13 14 1 1 1 1 13 1 1 0.00001 -0.01488 -0.00075 -0.00227 -0.00042 -0.00166 -0.00017 0.00029 -0.00016 0.00019 0.00004 -0.01358 0.00081 0.00007 -0.00029 0.14814 -0.00463 0.00216 -0.00055 0.00055 -0.00161 0.00287 -0.00035 0.01926 -0.02270 0.00049 -0.00017 0.00056 -0.00063 0.00120 -0.00009 -0.00015 -0.00173 -0.00027 -0.00007 -0.00179 -0.00240 -0.02219 -0.00002 -0.00015 0.00037 -0.00042 0.00306 -0.00029 -0.00006 0.00040 -2.40316 -0.41941 -1.27712 -0.23529 -0.93248 -0.36942 0.16248 -0.34991 0.43387 0.09331 -2.19320 0.45389 0.14532 -0.65734 -44.90027 1.40378 4.81681 -1.22036 0.30762 -0.90723 1.61457 -0.19414 10.82433 -3.66732 1.10119 -0.38952 1.24959 -1.40745 0.67338 -0.20400 -0.32649 -0.97517 -0.15363 -0.03988 -1.00756 -1.35062 -3.58473 -0.05461 -0.32831 0.81757 -0.94654 1.72208 -0.65339 -0.13864 0.00014 -0.85751 -0.14965 -0.45571 -0.08396 -0.33273 -0.13182 0.05798 -0.12486 0.15482 0.03329 -0.78259 0.16196 0.05185 -0.23455 -16.02153 0.50091 1.71876 -0.43546 0.10977 -0.32372 0.57612 -0.06927 3.86239 -1.30859 0.39293 -0.13899 0.44588 -0.50221 0.24028 -0.07279 -0.11650 -0.34797 -0.05482 -0.01423 -0.35952 -0.48194 -1.27912 -0.01949 -0.11715 0.29173 -0.33775 0.61448 -0.23315 -0.04947 0.00013 -0.80161 -0.13990 -0.42600 -0.07848 -0.31104 -0.12322 0.05420 -0.11672 0.14472 0.03112 -0.73157 0.15140 0.04847 -0.21926 -14.97712 0.46825 1.60671 -0.40707 0.10261 -0.30262 0.53856 -0.06476 3.61061 -1.22329 0.36732 -0.12993 0.41682 -0.46947 0.22462 -0.06805 -0.10891 -0.32528 -0.05125 -0.01330 -0.33609 -0.45052 -1.19574 -0.01822 -0.10951 0.27271 -0.31573 0.57442 -0.21795 -0.04625 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 -1.239617 0.008057 0.013541 0.012650 0.003341 0.004402 0.028321 0.005125 0.002385 0.004388 0.002571 0.009452 0.001640 -0.001088 -0.000796 1.698409 0.000143 -0.016484 -0.014031 0.011876 0.003373 0.005602 0.013241 0.015149 -0.003915 0.003171 0.002170 0.006495 0.061538 0.000362 -0.002467 -0.002802 -0.009751 -0.002229 -0.004640 -0.003285 -0.020884 -0.009265 -0.001400 -0.001748 -0.002547 -0.021648 -0.011635 -0.003707 -0.002257 -0.095220 -0.007082 -0.008838 -0.018600 -0.002218 -0.002435 -0.019716 -0.004364 -0.001793 -0.002442 -0.001408 0.008700 -0.008342 -0.003967 -0.003214 -0.134092 0.016566 0.028203 0.016581 -0.011825 -0.004846 -0.005423 -0.008660 -0.041888 -0.007872 -0.001733 -0.001684 -0.003777 -0.040985 -0.009694 -0.004302 -0.002343 0.011920 0.003166 0.005074 0.005128 0.013075 0.009699 0.002572 0.002517 0.004471 0.031864 0.011567 -0.000336 -0.000778 1.334837 -0.000975 -0.004703 0.005950 -0.001124 -0.001967 -0.008605 -0.000761 -0.000592 -0.001945 -0.001163 -0.018152 0.006703 0.005055 0.004011 -1.564317 -0.016710 -0.011720 -0.002550 -0.000051 0.001473 -0.000179 -0.004581 0.026739 0.011787 -0.001438 -0.000486 -0.002718 -0.020552 0.009332 0.006769 0.005145 -0.002169 -0.000937 -0.000434 -0.001844 0.007809 -0.000433 -0.001172 -0.000769 -0.001924 -0.010217 0.000067 0.004044 0.003035 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 0.118001 -0.000093 -0.001230 -0.000320 -0.000293 -0.000139 0.000368 -0.000555 -0.000293 -0.000044 -0.000139 0.000264 0.000727 0.001616 -0.001150 -0.509893 -0.004978 0.003856 -0.001441 0.003492 -0.000047 0.001412 0.005079 0.007645 -0.007187 0.000389 0.000664 0.000044 -0.009027 0.001414 -0.000154 0.002183 -0.002956 -0.000855 -0.001000 -0.001333 -0.002469 -0.004749 -0.000272 -0.000416 -0.000329 -0.003985 -0.003324 0.001098 -0.002034 -0.595150 -0.001289 -0.010069 -0.002753 -0.002921 0.000524 0.011801 -0.001597 -0.002349 0.001815 -0.000448 -0.005258 -0.011909 -0.006230 -0.004959 0.521680 -0.013949 -0.000524 0.001300 0.012365 0.003518 0.005197 0.001696 0.045701 0.005639 0.000645 0.002203 -0.002654 -0.001808 0.012215 0.004892 0.004543 -0.001984 -0.000207 -0.001335 -0.000054 0.002884 -0.001739 -0.000071 -0.000212 0.000073 0.000664 -0.001685 0.001704 -0.003443 0.001990 0.000039 0.001460 0.001778 0.000066 0.000153 0.000379 0.000119 0.000160 -0.000045 0.000022 -0.001845 0.000487 -0.002889 0.001974 -0.030181 -0.009730 -0.000915 -0.018738 0.001061 0.001176 0.001255 0.002991 0.015148 0.002639 0.000102 0.000447 -0.000196 0.006215 0.003603 -0.000790 0.004975 0.008321 0.002496 0.001140 -0.000925 0.000762 0.004439 0.000328 0.002160 -0.002083 -0.014945 0.009216 0.005737 0.004839 0.9729 -0.0896 0.2133 0.0843 0.9959 0.0339 -0.2154 -0.015 0.9764 -1.381 -0.0852 1.4661 -23.908 -1.474 25.383 -8.531 -0.526 9.057 -7.975 -0.492 8.467 1 Fe 57 0.0057 1.0 -0.0051 0.1386 0.0043 0.9903 0.9903 -0.0063 -0.1386 -0.0071 -0.0012 0.0082 -0.273 -0.045 0.318 -0.097 -0.016 0.113 -0.091 -0.015 0.106 2 N 14 0.2678 -0.658 0.7038 0.3121 0.7503 0.5828 0.9115 -0.0636 -0.4063 -0.0099 -0.0082 0.0181 -1.328 -1.103 2.431 -0.474 -0.393 0.867 -0.443 -0.368 0.811 3 C 13 0.0039 0.9974 -0.0714 0.3429 0.0658 0.9371 0.9393 -0.0282 -0.3418 -0.0187 0.0051 0.0137 -2.513 0.68 1.833 -0.897 0.243 0.654 -0.838 0.227 0.611 4 C 13 0.4414 0.1968 0.8755 -0.0507 0.9796 -0.1946 0.8959 -0.0415 -0.4424 -0.0026 -0.0022 0.0048 -0.346 -0.297 0.644 -0.124 -0.106 0.23 -0.116 -0.099 0.215 5 C 13 0.0434 0.9469 -0.3185 -0.0709 0.321 0.9444 0.9965 -0.0184 0.081 -0.0025 -0.002 0.0044 -0.334 -0.262 0.597 -0.119 -0.094 0.213 -0.112 -0.087 0.199 6 C 13 0.001 0.9994 -0.0351 -0.2807 0.0339 0.9592 0.9598 0.0089 0.2806 -0.0197 -0.012 0.0318 -10.526 -6.427 16.954 -3.756 -2.293 6.049 -3.511 -2.144 5.655 7 H 1 0.0569 0.9984 -0.0078 0.2455 -0.0064 0.9694 0.9677 -0.0571 -0.2454 -0.0044 -0.0012 0.0056 -0.59 -0.157 0.746 -0.211 -0.056 0.266 -0.197 -0.052 0.249 8 C 13 0.4829 0.0151 0.8756 0.0458 0.998 -0.0425 0.8745 -0.0607 -0.4812 -0.0019 -0.0018 0.0037 -1.006 -0.967 1.973 -0.359 -0.345 0.704 -0.335 -0.323 0.658 9 H 1 -0.1565 0.7767 0.6101 -0.2045 -0.6298 0.7494 0.9663 -0.0075 0.2574 -0.0025 -0.0024 0.0049 -1.317 -1.282 2.599 -0.47 -0.457 0.927 -0.439 -0.428 0.867 10 H 1 0.0313 0.999 -0.0324 0.1184 0.0285 0.9926 0.9925 -0.0349 -0.1174 -0.0014 -0.0012 0.0026 -0.754 -0.649 1.403 -0.269 -0.231 0.5 -0.251 -0.216 0.468 11 H 1 0.1794 0.0632 0.9817 -0.3182 0.948 -0.0028 0.9309 0.3119 -0.1902 -0.0192 0.0086 0.0106 -0.742 0.332 0.409 -0.265 0.119 0.146 -0.247 0.111 0.137 12 N 14 -0.4959 0.7715 -0.3985 0.5983 0.6362 0.4872 -0.6294 -0.0032 0.7771 -0.0091 -0.0073 0.0163 -1.216 -0.978 2.194 -0.434 -0.349 0.783 -0.406 -0.326 0.732 13 C 13 0.69 0.4614 0.5577 -0.5124 0.8556 -0.0739 -0.5113 -0.2348 0.8267 -0.005 -0.0047 0.0097 -2.691 -2.5 5.19 -0.96 -0.892 1.852 -0.897 -0.834 1.731 14 H 1 0.7764 -0.2932 0.558 0.3585 0.9335 -0.0084 -0.5184 0.2066 0.8298 -0.0039 -0.0037 0.0076 -2.095 -1.96 4.055 -0.748 -0.699 1.447 -0.699 -0.654 1.353 15 H 1 -0.159 -0.0339 0.9867 0.2337 0.9697 0.071 0.9592 -0.2418 0.1463 -1.6474 -0.2592 1.9065 119.201 18.753 -137.955 42.534 6.692 -49.226 39.761 6.255 -46.017 16 O 17 0.4742 0.2416 0.8466 0.8763 -0.0364 -0.4804 -0.0853 0.9697 -0.229 -0.0273 0.008 0.0193 1.975 -0.579 -1.397 0.705 -0.206 -0.498 0.659 -0.193 -0.466 17 O 17 0.9928 -0.0832 0.0866 -0.0843 0.031 0.996 0.0855 0.9961 -0.0237 -0.0169 -0.0117 0.0286 -8.992 -6.245 15.236 -3.208 -2.228 5.437 -2.999 -2.083 5.082 18 H 1 0.7514 -0.3153 -0.5796 0.6583 0.4184 0.6258 -0.0452 0.8518 -0.522 -0.0144 -0.0137 0.0281 -7.699 -7.316 15.014 -2.747 -2.61 5.358 -2.568 -2.44 5.008 19 H 1 -0.1985 0.9733 0.1149 -0.4987 -0.2012 0.8431 0.8437 0.11 0.5253 -0.0124 -0.0076 0.02 -1.666 -1.022 2.688 -0.594 -0.365 0.959 -0.556 -0.341 0.897 20 C 13 0.0987 0.9693 -0.2254 -0.6085 0.238 0.757 0.7874 0.0624 0.6133 -0.0051 -0.001 0.0061 -0.688 -0.132 0.82 -0.245 -0.047 0.293 -0.229 -0.044 0.273 21 C 13 -0.0357 0.9813 -0.1889 -0.5209 0.1431 0.8416 0.8529 0.1285 0.5061 -0.0057 -0.0032 0.0089 -0.767 -0.427 1.194 -0.274 -0.152 0.426 -0.256 -0.142 0.398 22 C 13 -0.1639 0.907 -0.3879 -0.197 0.3552 0.9138 0.9666 0.2262 0.1205 -0.0109 -0.0038 0.0146 -1.457 -0.508 1.965 -0.52 -0.181 0.701 -0.486 -0.169 0.655 23 C 13 0.0611 0.9682 -0.2427 0.7583 -0.2032 -0.6195 0.6491 0.1462 0.7466 -0.0452 -0.0242 0.0694 -6.066 -3.252 9.318 -2.164 -1.16 3.325 -2.023 -1.085 3.108 24 C 13 0.6221 0.7546 -0.209 0.7232 -0.656 -0.216 0.3001 0.0168 0.9538 -0.0145 9.0E-4 0.0136 -0.56 0.036 0.525 -0.2 0.013 0.187 -0.187 0.012 0.175 25 N 14 -0.0511 0.9788 -0.1984 -0.1491 0.189 0.9706 0.9875 0.0792 0.1363 -0.0018 -0.0015 0.0033 -0.946 -0.81 1.756 -0.338 -0.289 0.627 -0.316 -0.27 0.586 26 H 1 0.1247 0.8641 -0.4877 -0.4951 0.4801 0.7241 0.8598 0.1512 0.4877 -0.0018 -0.0017 0.0035 -0.982 -0.905 1.887 -0.35 -0.323 0.673 -0.328 -0.302 0.629 27 H 1 0.0924 0.9222 0.3754 0.2416 -0.3865 0.8901 0.966 0.0084 -0.2585 -0.0039 -0.0034 0.0072 -2.055 -1.789 3.845 -0.733 -0.638 1.372 -0.686 -0.597 1.282 28 H 1 0.0785 0.9634 -0.2562 0.05 0.2528 0.9662 0.9957 -0.0886 -0.0283 -0.0434 -0.019 0.0624 -23.142 -10.148 33.29 -8.258 -3.621 11.879 -7.719 -3.385 11.104 29 H 1 0.2192 0.9275 -0.3029 0.7964 -0.3494 -0.4935 0.5636 0.1331 0.8153 -0.0105 -0.0078 0.0184 -1.414 -1.05 2.464 -0.504 -0.375 0.879 -0.472 -0.35 0.822 30 C 13 0.799 -0.4706 -0.3743 0.4538 0.8803 -0.1383 0.3946 -0.0593 0.917 -0.0047 -0.0043 0.0089 -2.491 -2.271 4.762 -0.889 -0.81 1.699 -0.831 -0.758 1.588 31 H 1 0.6888 0.4758 -0.547 -0.6206 0.777 -0.1056 0.3748 0.4122 0.8304 -0.0049 -0.0048 0.0097 -2.616 -2.541 5.157 -0.933 -0.907 1.84 -0.872 -0.848 1.72 32 H 1 0.9829 0.0664 0.1719 -0.1265 -0.4357 0.8911 -0.1341 0.8976 0.4199 -0.0103 -0.006 0.0163 -1.382 -0.799 2.181 -0.493 -0.285 0.778 -0.461 -0.267 0.728 33 C 13 0.8688 0.306 -0.3892 0.4783 -0.3157 0.8195 -0.1279 0.8982 0.4206 -0.0024 -0.002 0.0045 -0.327 -0.271 0.598 -0.117 -0.097 0.213 -0.109 -0.09 0.199 34 C 13 0.963 0.0656 0.2612 -0.2389 -0.2402 0.9409 -0.1245 0.9685 0.2156 -0.0051 -4.0E-4 0.0055 -0.68 -0.052 0.732 -0.243 -0.019 0.261 -0.227 -0.017 0.244 35 C 13 0.9788 0.1641 0.1225 -0.1405 0.1025 0.9848 -0.149 0.9811 -0.1234 -0.0035 -0.0019 0.0054 -0.472 -0.259 0.731 -0.168 -0.093 0.261 -0.157 -0.086 0.244 36 C 13 0.9923 0.0734 -0.1 0.107 -0.0975 0.9895 -0.0629 0.9925 0.1046 -0.0214 0.008 0.0133 -2.866 1.08 1.786 -1.023 0.385 0.637 -0.956 0.36 0.596 37 C 13 0.9741 0.2132 0.0747 0.0048 -0.3503 0.9366 -0.2259 0.912 0.3423 -0.0104 -0.0021 0.0125 -0.403 -0.081 0.484 -0.144 -0.029 0.173 -0.134 -0.027 0.161 38 N 14 0.9771 0.0494 0.2068 -0.2012 -0.0995 0.9745 -0.0687 0.9938 0.0873 -0.0014 -0.0012 0.0026 -0.762 -0.635 1.398 -0.272 -0.227 0.499 -0.254 -0.212 0.466 39 H 1 0.1038 -0.4338 0.895 0.9908 0.1234 -0.0551 -0.0865 0.8925 0.4426 -0.0018 -0.0018 0.0036 -0.982 -0.954 1.936 -0.35 -0.34 0.691 -0.328 -0.318 0.646 40 H 1 0.8274 0.1943 0.5269 -0.5598 0.2121 0.801 -0.0439 0.9577 -0.2843 -0.0026 -0.0025 0.0051 -1.376 -1.348 2.723 -0.491 -0.481 0.972 -0.459 -0.45 0.908 41 H 1 0.9943 0.0897 0.0578 -0.0821 0.2968 0.9514 -0.0681 0.9507 -0.3025 -0.022 -0.0149 0.0369 -11.721 -7.969 19.691 -4.182 -2.844 7.026 -3.91 -2.658 6.568 42 H 1 0.9916 0.1216 0.0452 0.0192 -0.4821 0.8759 -0.1283 0.8676 0.4804 -0.0121 -0.005 0.0172 -1.626 -0.677 2.303 -0.58 -0.241 0.822 -0.542 -0.226 0.768 43 C 13 0.2323 0.7787 -0.5828 0.9584 -0.2855 5.0E-4 0.1659 0.5586 0.8126 -0.0043 -0.004 0.0083 -2.295 -2.152 4.447 -0.819 -0.768 1.587 -0.766 -0.718 1.484 44 H 1 -1.87366313e-01 -2.97425796e-01 3.37861128e+00 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 26 7 6 6 6 6 1 6 1 1 1 7 6 1 1 8 8 1 1 6 6 6 6 6 7 1 1 1 1 6 1 1 6 6 6 6 6 7 1 1 1 1 6 1 1 -0.024999494 0.071742719 -0.005910075 -0.009308099 -0.003533592 -0.006995597 0.005185113 0.015455424 -0.014873669 0.001994212 -0.006843378 0.009143346 -0.001013032 -0.002724927 0.004265476 -0.004256883 0.000387457 0.001131133 0.001238597 -0.000793467 0.000256614 0.000363722 0.000756300 -0.001248847 -0.001234346 0.000046145 0.000193811 -0.001167322 -0.000011194 0.000296061 -0.000146357 -0.000332446 0.000158519 0.056560558 0.112015575 0.061705293 -0.000591744 -0.056633870 -0.009508208 -0.003344976 -0.001962237 -0.000974387 -0.004601434 -0.008187108 -0.009934187 -0.021753042 -0.046010735 0.038659305 0.000265862 -0.014818709 -0.008570439 -0.002048629 -0.010579271 -0.009382139 0.001000150 -0.012717350 -0.011671572 0.053101735 0.024580103 -0.044770457 -0.060522992 -0.025499701 0.032876357 -0.008633086 -0.009444146 0.012685183 -0.019317768 0.002367570 -0.005870893 0.036143105 0.009310834 -0.016004282 0.007892588 -0.001374889 0.007886421 -0.009449706 -0.003205936 0.003332816 -0.005650681 0.003798594 -0.005924538 -0.005666515 -0.004822724 0.006209136 0.010739077 -0.006469494 0.007875454 0.033920025 -0.053732196 -0.043385622 0.006625728 -0.015526157 -0.000535961 0.035125975 -0.016381449 -0.021152030 0.000992283 -0.027137583 0.016197304 -0.000501623 -0.002971892 -0.002834146 0.000379671 0.004756026 0.007200249 -0.001124884 -0.006348551 -0.007982308 -0.001260553 0.026550229 -0.012353843 0.009006334 0.020360065 0.011429891 -0.000076142 -0.007306947 -0.006168335 -0.000120297 0.000108785 -0.009605744 -0.000073508 -0.010032749 0.000619935 0.000818420 -0.003134560 0.014772016 -0.035860848 0.052710014 -0.020056570 -0.030475960 0.011310072 0.030720441 -0.008153236 0.002281348 0.008099090 0.112015575 0.022171457 (Enter /ichec/packages/gaussian/09e01/l716.exe) 2.0219 2.0218 2.0205 2.0203 2.0209 2.0216 2.0218 2.0219 2.0220 2.0219 2.0219 2.0220 2.0219 2.0220 2.0220 2.0221 2.0222 2.0222 2.0220 2.0222 2.0225 2.0261 2.0257 2.0253 2.0251 2.0250 2.0250 2.0249 2.0249 2.0248 2.0246 2.0244 2.0242 2.0239 2.0236 2.0232 2.0215 2.0220 2.0222 2.0229 2.0223 2.0223 2.0222 2.0221 2.0212 2.0220 2.0221 2.0220 2.0221 2.0222 2.0223 2.0223 2.0223 2.0223 2.0223 2.0223 2.0213 2.0222 2.0226 2.0222 2.0220 2.0217 2.0219 2.0219 2.0218 2.0218 2.0217 2.0218 2.0218 2.0218 2.0218 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 2.0217 open 1 1 1 -1190.69990199235 -1190.69990246673 -0.000000474379 -1190.69990246531 0.000000001414 -1190.69990246501 0.000000000306 -1190.69990247084 -0.000000005834 -1190.69990247132 -0.000000000480 -1190.69990247137 -0.000000000048 -1190.69990247141 -0.000000000040 -1190.69990247142 -0.000000000007 -1190.69990247143 -0.000000000018 -1190.69990247145 -0.000000000011 -1190.69990247144 0.000000000004 -1190.69990247142 0.000000000017 -1190.69990247 13 2.0217 1.129267099982e+03 -7.975593983026e+03 3.027392282480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 835492 IEndB= 835492 NGot= 13421772800 MDV= 13421210375 LenX= 13421210375 LenY= 13420941533 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. 2.0217 (Enter /ichec/packages/gaussian/09e01/l716.exe) 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 Fe N C C C C H C H H H N C H H O O H H C C C C C N H H H H C H H C C C C C N H H H H C H H 57 14 13 13 13 13 1 13 1 1 1 14 13 1 1 17 17 1 1 13 13 13 13 13 14 1 1 1 1 13 1 1 13 13 13 13 13 14 1 1 1 1 13 1 1 0.00001 -0.00229 -0.00165 -0.00189 -0.00045 -0.00108 -0.00050 0.00004 -0.00024 0.00024 -0.00003 -0.01451 0.00094 -0.00002 -0.00021 0.12523 0.02398 0.00054 0.00028 -0.00171 -0.00044 0.00002 -0.00104 -0.00186 -0.00177 -0.00003 -0.00024 0.00023 -0.00049 0.00104 -0.00003 -0.00021 -0.00104 -0.00089 0.00023 -0.00211 -0.00276 -0.02602 -0.00004 -0.00027 0.00011 -0.00061 0.00047 -0.00013 -0.00015 0.00038 -0.36929 -0.92909 -1.06309 -0.25105 -0.60645 -1.11575 0.02039 -0.53887 0.53040 -0.06771 -2.34415 0.52776 -0.04479 -0.46375 -37.95815 -7.26832 1.21505 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0.08730 -0.09401 -0.10907 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 -0.852592 0.024593 0.011014 0.015293 0.002092 0.004463 0.021822 0.004818 0.001630 0.004296 0.002264 -0.002922 -0.001627 -0.005095 -0.002471 0.762958 -0.013177 -0.013927 -0.012158 0.011302 0.002170 0.004879 0.004404 0.015104 0.024630 0.002269 0.001687 0.004239 0.020969 -0.001362 -0.005028 -0.002399 -0.009516 -0.001523 -0.004378 -0.001917 -0.015996 0.003087 -0.001379 -0.001806 -0.002253 -0.017549 -0.009809 -0.003732 -0.003779 -0.628265 -0.014583 -0.007979 -0.010270 -0.001752 -0.001970 -0.012340 -0.004160 -0.001612 -0.002184 -0.001349 -0.001252 -0.005745 0.003331 -0.002977 0.615789 0.018179 0.023910 0.022391 -0.008234 -0.001824 -0.004207 -0.001903 -0.009696 -0.014631 -0.001357 -0.001646 -0.002133 -0.011433 -0.005845 0.003531 -0.002929 0.006367 -0.000009 0.003851 0.003051 0.012430 -0.012100 0.001886 0.000725 0.004713 0.030592 -0.005034 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-5.016 -4.92 9.936 1 Fe 57 0.1415 0.9833 -0.1144 0.1823 0.0877 0.9793 0.973 -0.1595 -0.1669 -0.0157 -0.011 0.0267 -0.605 -0.424 1.03 -0.216 -0.151 0.367 -0.202 -0.141 0.343 2 N 14 0.2647 0.6221 0.7368 -0.4507 0.7553 -0.4758 0.8525 0.2061 -0.4804 -0.0098 -0.0087 0.0185 -1.321 -1.166 2.487 -0.471 -0.416 0.887 -0.441 -0.389 0.83 3 C 13 0.0601 0.8231 0.5647 -0.3063 -0.5232 0.7952 0.95 -0.2207 0.2207 -0.0159 -0.0013 0.0171 -2.132 -0.168 2.3 -0.761 -0.06 0.821 -0.711 -0.056 0.767 4 C 13 -0.5305 0.7355 -0.4215 0.2548 0.6125 0.7483 0.8085 0.2896 -0.5123 -0.0026 -0.0019 0.0045 -0.353 -0.254 0.606 -0.126 -0.091 0.216 -0.118 -0.085 0.202 5 C 13 -0.0581 -0.4462 0.893 0.1404 0.882 0.4498 0.9884 -0.1515 -0.0114 -0.0026 -0.002 0.0046 -0.351 -0.268 0.62 -0.125 -0.096 0.221 -0.117 -0.089 0.207 6 C 13 0.1945 0.9603 0.1998 -0.2234 -0.155 0.9623 0.9551 -0.2318 0.1844 -0.0146 -0.0105 0.0251 -7.774 -5.619 13.393 -2.774 -2.005 4.779 -2.593 -1.874 4.467 7 H 1 0.0324 0.9743 0.2228 0.3267 -0.221 0.9189 0.9446 0.043 -0.3255 -0.0043 -0.0012 0.0056 -0.581 -0.164 0.745 -0.207 -0.058 0.266 -0.194 -0.055 0.248 8 C 13 0.605 -0.5065 0.6144 0.1465 0.8292 0.5393 0.7826 0.2363 -0.5759 -0.0021 -0.0019 0.004 -1.106 -1.01 2.116 -0.395 -0.36 0.755 -0.369 -0.337 0.706 9 H 1 0.1295 0.9381 -0.3213 -0.0257 0.327 0.9447 0.9912 -0.1141 0.0665 -0.0023 -0.0021 0.0044 -1.222 -1.133 2.355 -0.436 -0.404 0.84 -0.407 -0.378 0.785 10 H 1 0.0027 0.9671 0.2546 0.292 -0.2442 0.9247 0.9564 0.0718 -0.2831 -0.0014 -0.0012 0.0026 -0.736 -0.645 1.381 -0.263 -0.23 0.493 -0.246 -0.215 0.461 11 H 1 0.9996 0.013 0.0243 -0.0189 0.9646 0.2632 -0.02 -0.2636 0.9644 -0.0029 -0.0017 0.0046 -0.113 -0.065 0.178 -0.04 -0.023 0.064 -0.038 -0.022 0.059 12 N 14 -0.2658 0.9068 0.3272 0.8223 0.0361 0.5678 -0.5031 -0.4199 0.7553 -0.0113 -0.0087 0.0199 -1.51 -1.167 2.677 -0.539 -0.416 0.955 -0.504 -0.389 0.893 13 C 13 0.9415 -0.3109 0.1303 0.1087 0.6457 0.7558 0.3191 0.6974 -0.6417 -0.0073 -0.007 0.0143 -3.894 -3.738 7.632 -1.389 -1.334 2.723 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0.7388 0.816 -0.2687 0.5117 -0.0026 -0.0019 0.0045 -0.354 -0.251 0.605 -0.126 -0.089 0.216 -0.118 -0.084 0.202 21 C 13 -0.0606 0.9658 0.2522 -0.3195 -0.2581 0.9117 0.9456 -0.0253 0.3242 -0.0044 -0.0012 0.0056 -0.595 -0.158 0.753 -0.212 -0.056 0.269 -0.198 -0.053 0.251 22 C 13 0.073 -0.4868 0.8704 -0.1788 0.8522 0.4917 0.9812 0.1915 0.0248 -0.0027 -0.002 0.0047 -0.359 -0.266 0.625 -0.128 -0.095 0.223 -0.12 -0.089 0.208 23 C 13 -0.0931 0.8109 0.5778 0.3185 -0.5256 0.7889 0.9434 0.2574 -0.2093 -0.0159 -0.0014 0.0173 -2.135 -0.184 2.319 -0.762 -0.066 0.828 -0.712 -0.061 0.774 24 C 13 -0.175 0.9779 -0.1146 -0.2033 0.078 0.976 0.9634 0.1941 0.1852 -0.0163 -0.0113 0.0276 -0.629 -0.434 1.064 -0.225 -0.155 0.38 -0.21 -0.145 0.355 25 N 14 -0.0307 0.9607 0.2759 -0.2858 -0.2729 0.9186 0.9578 -0.0507 0.283 -0.0014 -0.0012 0.0026 -0.736 -0.641 1.378 -0.263 -0.229 0.492 -0.246 -0.214 0.46 26 H 1 -0.5916 -0.5342 0.6039 -0.1692 0.8146 0.5549 0.7883 -0.2261 0.5723 -0.0021 -0.0019 0.004 -1.108 -1.011 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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)|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)|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) 0 3-A -1190.6999025 2.021721 0. 2.000242 4.598E-9 5.245E-6 18.5581958,-3.6748925,-14.8833033,-0.39574,-2.0271299,4.6153713 C01 [X(C18H20Fe1N4O2)] 0.2159992 -2.0739574 1.5746326 -0.000001640 0.000007114 0.000003581 -0.000000787 -0.000001093 -0.000001249 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AuxInfo=1/0/N:8,22,35,6,23,36,5,21,34,4,24,37,13,30,43,3,20,33,2,25,38,12;1;17;16/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19-1,20-1,21-1;;;/rA:45FeNC3C3C3C3HC3HHHN4CHHO1O3HHC3C3C3C3C3NHHHHCHHC3C3C3C3C3NHHHHCHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s8;s1;s3s12;s13;s13;s1;s1;s17;s17;;s20;s21;s22;s23;s1s20s24;s22;s21;s23;s24;s12s20;s30;s30;;s33;s34;s35;s36;s1s33s37;s35;s34;s36;s37;s12s33;s43;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N212 CRAIGMI Generic comment. This file copied from base file to build structs from ES64L-G09RevE.01 129 C1[X(C18H20FeN4O2)] UTPSSh Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.0631999999999 AuxInfo=1/0/N:8,22,35,6,23,36,5,21,34,4,24,37,13,30,43,3,20,33,2,25,38,12;1;17;16/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19-1,20-1,21-1;;;/rA:45FeNC3C3C3C3HC3HHHN4CHHO1O3HHC3C3C3C3C3NHHHHCHHC3C3C3C3C3NHHHHCHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s8;s1;s3s12;s13;s13;s1;s1;s17;s17;;s20;s21;s22;s23;s1s20s24;s22;s21;s23;s24;s12s20;s30;s30;;s33;s34;s35;s36;s1s33s37;s35;s34;s36;s37;s12s33;s43;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Generic comment. This file copied from base file to build structs from 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 56 14 12 12 12 12 1 12 1 1 1 14 12 1 1 16 16 1 1 12 12 12 12 12 14 1 1 1 1 12 1 1 12 12 12 12 12 14 1 1 1 1 12 1 1 55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 2 0 0 0 0 1 0 1 1 1 2 0 1 1 0 0 1 1 0 0 0 0 0 2 1 1 1 1 0 1 1 0 0 0 0 0 2 1 1 1 1 0 1 1 -13.9100000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "5Fe_O-LS-axial.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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 12 12 12 13 13 17 17 20 20 20 21 21 22 22 23 23 24 24 30 30 33 33 33 34 34 35 35 36 36 37 37 43 43 2 12 16 17 25 38 3 4 5 13 6 7 8 9 8 10 11 13 30 43 14 15 18 19 21 25 30 22 27 23 26 24 28 25 29 31 32 34 38 43 35 40 36 39 37 41 38 42 44 45 1.9683 2.0672 1.6313 2.0273 1.9691 1.9337 1.3567 1.348 1.3928 1.5057 1.3899 1.0833 1.3954 1.0841 1.3969 1.0835 1.0847 1.4957 1.4957 1.5033 1.0932 1.0931 0.9745 0.9746 1.3925 1.3571 1.5059 1.3956 1.084 1.3968 1.0847 1.3901 1.0835 1.348 1.0833 1.0937 1.0932 1.3958 1.3496 1.5022 1.392 1.0842 1.3982 1.0846 1.3871 1.0836 1.3519 1.0822 1.0934 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 12 12 12 16 16 16 17 25 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 1 13 13 30 3 3 3 12 12 14 1 1 18 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 1 1 20 12 12 12 20 20 31 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 1 1 33 12 12 12 33 33 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 30 30 30 30 30 30 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 43 43 43 43 43 43 12 16 17 38 17 25 38 17 25 38 25 38 3 4 4 5 13 13 6 7 7 8 9 9 8 10 10 6 11 11 13 30 43 30 43 43 12 14 15 14 15 15 18 19 19 25 30 30 22 27 27 23 26 26 24 28 28 25 29 29 20 24 24 20 31 32 31 32 32 38 43 43 35 40 40 36 39 39 37 41 41 38 42 42 33 37 37 33 44 45 44 45 45 82.2491 98.0289 88.305 89.4872 87.2192 81.9679 84.4548 93.9913 97.7749 94.3397 89.7867 90.1325 115.0403 124.3196 120.5576 120.7848 115.2445 123.935 121.2214 116.0848 122.6939 119.0648 119.4456 121.4895 118.9424 119.5141 121.5419 119.4239 120.1257 120.4488 106.0236 105.5613 109.4957 112.8251 111.4213 111.1707 108.5926 109.1017 111.6347 107.965 111.0942 108.3669 108.1532 110.4893 104.9346 120.8495 124.0847 115.0343 119.022 119.4641 121.5138 119.4253 120.1266 120.4465 118.973 121.526 119.5 121.2074 122.6618 116.1307 114.9392 124.4938 120.5182 108.2923 107.9229 111.1931 109.1534 111.7284 108.4621 120.7768 121.987 117.2329 119.3014 119.2106 121.4879 119.153 120.2795 120.5675 119.0375 121.6253 119.3372 121.2645 122.761 115.9744 116.7488 122.7796 120.4665 112.0008 109.108 109.3175 109.3236 109.7476 107.2225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A94 A95 A96 A97 A98 A99 2 12 17 2 12 17 1 1 1 1 1 1 25 16 38 25 16 38 12 2 2 12 2 2 -1 -1 -1 -2 -2 -2 164.217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2781 177.7923 178.8434 178.7838 171.8967 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 12 12 16 16 17 17 38 38 3 3 4 4 2 2 2 17 17 17 25 25 25 38 38 38 2 2 12 12 16 16 25 25 18 18 19 19 12 12 16 16 17 17 38 38 2 2 12 12 16 16 25 25 1 1 4 4 1 1 3 3 2 2 13 13 2 2 2 5 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 30 30 30 43 43 43 1 1 1 13 13 13 43 43 43 1 1 1 13 13 13 30 30 30 25 25 30 30 21 21 30 30 21 21 21 25 25 25 20 20 27 27 21 21 26 26 22 22 28 28 23 23 29 29 38 38 43 43 34 34 43 43 34 34 34 38 38 38 33 33 40 40 34 34 39 39 35 35 41 41 36 36 42 42 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 2 2 2 2 2 2 2 2 25 25 25 25 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 38 38 38 38 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 30 43 43 43 43 43 43 43 43 43 21 21 21 21 25 25 25 25 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 34 34 34 34 38 38 38 38 43 43 43 43 43 43 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 3 4 3 4 3 4 3 4 20 24 20 24 13 30 43 13 30 43 13 30 43 13 30 43 18 19 18 19 18 19 18 19 33 37 33 37 20 24 20 24 20 24 20 24 33 37 33 37 33 37 33 37 5 13 5 13 6 7 6 7 8 9 8 9 12 14 15 12 14 15 8 10 8 10 6 11 6 11 5 11 5 11 3 14 15 3 14 15 3 14 15 20 31 32 20 31 32 20 31 32 33 44 45 33 44 45 33 44 45 22 27 22 27 1 24 1 24 12 31 32 12 31 32 23 26 23 26 24 28 24 28 25 29 25 29 1 20 1 20 35 40 35 40 1 37 1 37 12 44 45 12 44 45 36 39 36 39 37 41 37 41 38 42 38 42 1 33 1 33 -13.7922 162.9078 167.4241 -15.876 73.6312 -109.6689 -98.2655 78.4344 1.4374 -173.8933 176.1727 0.8419 28.5774 148.5069 -91.7389 -60.0889 59.8406 179.5948 -150.266 -30.3365 89.4177 118.8146 -121.2559 -1.5017 48.5952 162.9289 130.9148 -114.7514 -49.3375 64.9963 -147.1164 -32.7826 129.4841 -48.9975 -113.5964 67.922 15.3075 -162.1553 -165.9135 16.6238 -71.9143 110.623 99.6883 -77.7744 82.2634 -96.9185 0.001 -179.1809 -179.7234 1.0947 -81.9159 98.9022 176.9229 -5.1643 0.0879 178.0006 -177.2097 2.8097 -0.682 179.3375 0.4573 -179.4172 -177.2672 2.8584 29.5843 -87.8596 152.3987 -152.577 89.9792 -29.7626 0.7102 -179.7446 -179.3106 0.2347 -0.412 -179.9492 179.4597 -0.0774 -0.1537 179.382 -179.6894 -0.1537 -37.5982 80.5683 -160.7385 -152.6666 -34.5001 84.1931 81.4578 -160.3757 -41.6825 39.3633 -78.6776 162.4815 154.7094 36.6685 -82.1724 -79.2802 162.6789 43.838 2.6012 -118.5754 124.4573 -114.3639 124.4595 7.4922 118.8516 -2.325 -119.2923 -0.4725 179.425 177.3823 -2.7202 -177.6506 -0.078 4.3103 -178.1172 151.7594 -90.9874 28.9658 -30.2732 86.98 -153.0668 0.462 -179.9909 -179.4333 0.1138 0.0748 179.7086 -179.4708 0.163 -0.6356 179.4782 179.7231 -0.1631 177.971 0.6417 -2.1358 -179.465 -0.1587 179.9375 179.1576 -0.7462 -179.0606 0.1413 1.5915 -179.2065 177.833 -61.1148 56.2236 -2.8276 118.2245 -124.437 0.029 -179.9681 179.9306 -0.0666 0.1135 -179.9651 -179.8893 0.032 -0.1352 179.8555 179.9416 -0.0677 179.1599 0.0075 -0.8315 -179.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00127 0.00248 0.00370 0.00422 0.00676 0.00799 0.00834 0.01142 0.01445 0.01509 0.01554 0.01596 0.01649 0.01709 0.01731 0.01741 0.01988 0.01990 0.01995 0.02237 0.02274 0.02277 0.02435 0.02441 0.02453 0.02722 0.02754 0.02763 0.02959 0.02972 0.02989 0.03109 0.03233 0.03703 0.03746 0.03929 0.04096 0.04382 0.04433 0.04823 0.04973 0.05137 0.05374 0.05460 0.06468 0.06610 0.06829 0.07615 0.07762 0.07832 0.08321 0.08750 0.09359 0.10049 0.10397 0.10479 0.10522 0.10535 0.10539 0.10721 0.11290 0.11315 0.11437 0.12195 0.12233 0.12247 0.12380 0.12557 0.12714 0.12752 0.13956 0.15873 0.17015 0.17925 0.19028 0.19107 0.19215 0.19256 0.19368 0.19431 0.19750 0.21033 0.21342 0.24706 0.25225 0.26462 0.26873 0.27170 0.28372 0.28700 0.29151 0.30278 0.33944 0.34113 0.34253 0.34603 0.34665 0.34744 0.36644 0.36663 0.36700 0.36777 0.36805 0.36820 0.36974 0.36997 0.37001 0.37077 0.37098 0.37331 0.38257 0.38632 0.38730 0.39774 0.42580 0.42629 0.42679 0.46376 0.46543 0.46827 0.48333 0.48382 0.48492 0.50260 0.50652 0.52397 0.52495 0.52582 Angle between quadratic step and forces= 77.01 degrees. 1 2 0.00011342 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A99 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 3.71952 3.90638 3.08263 3.83101 3.72101 3.65416 2.56379 2.54728 2.63192 2.84545 2.62661 2.04714 2.63698 2.04857 2.63977 2.04760 2.04982 2.82648 2.82648 2.84085 2.06591 2.06559 1.84149 1.84181 2.63144 2.56447 2.84570 2.63733 2.04853 2.63965 2.04978 2.62684 2.04758 2.54730 2.04719 2.06687 2.06586 2.63768 2.55039 2.83871 2.63042 2.04884 2.64217 2.04957 2.62118 2.04765 2.55476 2.04515 2.06629 2.06582 1.43552 1.71093 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0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00005 -0.00018 -0.00021 -0.00021 -0.00018 -0.00021 -0.00020 -0.00017 -0.00020 -0.00019 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00003 0.00005 0.00005 -0.00017 -0.00004 -0.00018 -0.00006 0.00023 0.00026 0.00025 0.00024 0.00027 0.00027 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00003 -0.00000 0.00002 0.00004 -0.00000 0.00001 0.00015 0.00001 0.00013 0.00000 3.71952 3.90635 3.08263 3.83104 3.72103 3.65413 2.56378 2.54728 2.63192 2.84545 2.62661 2.04714 2.63698 2.04857 2.63977 2.04760 2.04982 2.82649 2.82647 2.84085 2.06591 2.06559 1.84150 1.84181 2.63144 2.56446 2.84569 2.63733 2.04853 2.63965 2.04978 2.62683 2.04758 2.54730 2.04719 2.06686 2.06586 2.63768 2.55040 2.83871 2.63043 2.04884 2.64217 2.04957 2.62118 2.04765 2.55476 2.04515 2.06629 2.06582 1.43551 1.71094 1.54124 1.56188 1.52221 1.43063 1.47402 1.64050 1.70648 1.64654 1.56703 1.57309 2.00784 2.16977 2.10413 2.10809 2.01139 2.16308 2.11571 2.02606 2.14141 2.07807 2.08472 2.12039 2.07594 2.08592 2.12130 2.08434 2.09659 2.10223 1.85048 1.84239 1.91106 1.96917 1.94463 1.94032 1.89528 1.90419 1.94840 1.88436 1.93895 1.89136 1.88768 1.92837 1.83146 2.10922 2.16567 2.00775 2.07732 2.08504 2.12082 2.08437 2.09661 2.10219 2.07647 2.12103 2.08567 2.11547 2.14085 2.02686 2.00604 2.17285 2.10344 1.89007 1.88361 1.94069 1.90509 1.95002 1.89301 2.10795 2.12908 2.04610 2.08221 2.08061 2.12036 2.07961 2.09927 2.10430 2.07760 2.12277 2.08282 2.11647 2.14258 2.02414 2.03765 2.14291 2.10253 1.95478 1.90430 1.90794 1.90807 1.91544 1.87138 2.86614 3.14644 3.10312 3.12140 3.12038 3.00011 -0.24071 2.84326 2.92209 -0.27712 1.28505 -1.91416 -1.71506 1.36891 0.02508 -3.03501 3.07476 0.01467 0.49878 2.59195 -1.60110 -1.04877 1.04440 3.13453 -2.62262 -0.52945 1.56069 2.07375 -2.11627 -0.02613 0.84815 2.84367 2.28489 -2.00278 -0.86111 1.13441 -2.56765 -0.57213 2.25998 -0.85528 -1.98254 1.18538 0.26715 -2.83014 -2.89574 0.29016 -1.25511 1.93079 1.73988 -1.35741 1.43581 -1.69164 0.00007 -3.12737 -3.13671 0.01903 -1.42967 1.72607 3.08787 -0.09015 0.00154 3.10670 -3.09287 0.04906 -0.01191 3.13002 0.00797 -3.13142 -3.09390 0.04989 0.51636 -1.53343 2.65985 -2.66295 1.57044 -0.51947 0.01240 -3.13713 -3.12956 0.00410 -0.00719 -3.14070 3.13216 -0.00136 -0.00269 3.13081 -3.13617 -0.00268 -0.65623 1.40617 -2.80542 -2.66456 -0.60216 1.46944 1.42168 -2.79910 -0.72751 0.68699 -1.37322 2.83581 2.70018 0.63997 -1.43419 -1.38374 2.83923 0.76507 0.04522 -2.06974 2.17198 -1.99621 2.17202 0.13056 2.07418 -0.04078 -2.08224 -0.00825 3.13156 3.09590 -0.04748 -3.10058 -0.00138 0.07524 -3.10874 2.64872 -1.58801 0.50556 -0.52836 1.51811 -2.67152 0.00808 -3.14142 -3.13169 0.00199 0.00130 3.13650 -3.13236 0.00285 -0.01110 3.13249 3.13675 -0.00284 3.10618 0.01122 -0.03729 -3.13225 -0.00273 3.14053 3.12694 -0.01298 -3.12537 0.00242 0.02759 -3.12780 3.10400 -1.06640 0.98154 -0.04911 2.06368 -2.17157 0.00051 -3.14104 3.14039 -0.00116 0.00195 -3.14099 -3.13969 0.00056 -0.00234 3.13911 3.14057 -0.00117 3.12708 0.00014 -0.01438 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000899 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.639874e-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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 12 12 12 13 13 17 17 20 20 20 21 21 22 22 23 23 24 24 30 30 33 33 33 34 34 35 35 36 36 37 37 43 43 2 12 16 17 25 38 3 4 5 13 6 7 8 9 8 10 11 13 30 43 14 15 18 19 21 25 30 22 27 23 26 24 28 25 29 31 32 34 38 43 35 40 36 39 37 41 38 42 44 45 1.9683 2.0672 1.6313 2.0273 1.9691 1.9337 1.3567 1.348 1.3928 1.5057 1.3899 1.0833 1.3954 1.0841 1.3969 1.0835 1.0847 1.4957 1.4957 1.5033 1.0932 1.0931 0.9745 0.9746 1.3925 1.3571 1.5059 1.3956 1.084 1.3968 1.0847 1.3901 1.0835 1.348 1.0833 1.0937 1.0932 1.3958 1.3496 1.5022 1.392 1.0842 1.3982 1.0846 1.3871 1.0836 1.3519 1.0822 1.0934 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 12 12 12 16 16 16 17 25 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 1 13 13 30 3 3 3 12 12 14 1 1 18 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 1 1 20 12 12 12 20 20 31 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 1 1 33 12 12 12 33 33 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 30 30 30 30 30 30 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 43 43 43 43 43 43 12 16 17 38 17 25 38 17 25 38 25 38 3 4 4 5 13 13 6 7 7 8 9 9 8 10 10 6 11 11 13 30 43 30 43 43 12 14 15 14 15 15 18 19 19 25 30 30 22 27 27 23 26 26 24 28 28 25 29 29 20 24 24 20 31 32 31 32 32 38 43 43 35 40 40 36 39 39 37 41 41 38 42 42 33 37 37 33 44 45 44 45 45 82.2491 98.0289 88.305 89.4872 87.2192 81.9679 84.4548 93.9913 97.7749 94.3397 89.7867 90.1325 115.0403 124.3196 120.5576 120.7848 115.2445 123.935 121.2214 116.0848 122.6939 119.0648 119.4456 121.4895 118.9424 119.5141 121.5419 119.4239 120.1257 120.4488 106.0236 105.5613 109.4957 112.8251 111.4213 111.1707 108.5926 109.1017 111.6347 107.965 111.0942 108.3669 108.1532 110.4893 104.9346 120.8495 124.0847 115.0343 119.022 119.4641 121.5138 119.4253 120.1266 120.4465 118.973 121.526 119.5 121.2074 122.6618 116.1307 114.9392 124.4938 120.5182 108.2923 107.9229 111.1931 109.1534 111.7284 108.4621 120.7768 121.987 117.2329 119.3014 119.2106 121.4879 119.153 120.2795 120.5675 119.0375 121.6253 119.3372 121.2645 122.761 115.9744 116.7488 122.7796 120.4665 112.0008 109.108 109.3175 109.3236 109.7476 107.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 A95 A96 A97 A98 2 12 17 2 12 1 1 1 1 1 25 16 38 25 16 12 2 2 12 2 -1 -1 -1 -2 -2 164.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2781 177.7923 178.8434 178.7838 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 12 12 16 16 17 17 38 38 3 3 4 4 2 2 2 17 17 17 25 25 25 38 38 38 2 2 12 12 16 16 25 25 18 18 19 19 12 12 16 16 17 17 38 38 2 2 12 12 16 16 25 25 1 1 4 4 1 1 3 3 2 2 13 13 2 2 2 5 5 5 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 30 30 30 43 43 43 1 1 1 13 13 13 43 43 43 1 1 1 13 13 13 30 30 30 25 25 30 30 21 21 30 30 21 21 21 25 25 25 20 20 27 27 21 21 26 26 22 22 28 28 23 23 29 29 38 38 43 43 34 34 43 43 34 34 34 38 38 38 33 33 40 40 34 34 39 39 35 35 41 41 36 36 42 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 2 2 2 2 2 2 2 2 25 25 25 25 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 38 38 38 38 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 30 43 43 43 43 43 43 43 43 43 21 21 21 21 25 25 25 25 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 34 34 34 34 38 38 38 38 43 43 43 43 43 43 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 3 4 3 4 3 4 3 4 20 24 20 24 13 30 43 13 30 43 13 30 43 13 30 43 18 19 18 19 18 19 18 19 33 37 33 37 20 24 20 24 20 24 20 24 33 37 33 37 33 37 33 37 5 13 5 13 6 7 6 7 8 9 8 9 12 14 15 12 14 15 8 10 8 10 6 11 6 11 5 11 5 11 3 14 15 3 14 15 3 14 15 20 31 32 20 31 32 20 31 32 33 44 45 33 44 45 33 44 45 22 27 22 27 1 24 1 24 12 31 32 12 31 32 23 26 23 26 24 28 24 28 25 29 25 29 1 20 1 20 35 40 35 40 1 37 1 37 12 44 45 12 44 45 36 39 36 39 37 41 37 41 38 42 38 42 1 33 1 -13.7922 162.9078 167.4241 -15.876 73.6312 -109.6689 -98.2655 78.4344 1.4374 -173.8933 176.1727 0.8419 28.5774 148.5069 -91.7389 -60.0889 59.8406 179.5948 -150.266 -30.3365 89.4177 118.8146 -121.2559 -1.5017 48.5952 162.9289 130.9148 -114.7514 -49.3375 64.9963 -147.1164 -32.7826 129.4841 -48.9975 -113.5964 67.922 15.3075 -162.1553 -165.9135 16.6238 -71.9143 110.623 99.6883 -77.7744 82.2634 -96.9185 0.001 -179.1809 -179.7234 1.0947 -81.9159 98.9022 176.9229 -5.1643 0.0879 178.0006 -177.2097 2.8097 -0.682 179.3375 0.4573 -179.4172 -177.2672 2.8584 29.5843 -87.8596 152.3987 -152.577 89.9792 -29.7626 0.7102 -179.7446 -179.3106 0.2347 -0.412 -179.9492 179.4597 -0.0774 -0.1537 179.382 -179.6894 -0.1537 -37.5982 80.5683 -160.7385 -152.6666 -34.5001 84.1931 81.4578 -160.3757 -41.6825 39.3633 -78.6776 162.4815 154.7094 36.6685 -82.1724 -79.2802 162.6789 43.838 2.6012 -118.5754 124.4573 -114.3639 124.4595 7.4922 118.8516 -2.325 -119.2923 -0.4725 179.425 177.3823 -2.7202 -177.6506 -0.078 4.3103 -178.1172 151.7594 -90.9874 28.9658 -30.2732 86.98 -153.0668 0.462 -179.9909 -179.4333 0.1138 0.0748 179.7086 -179.4708 0.163 -0.6356 179.4782 179.7231 -0.1631 177.971 0.6417 -2.1358 -179.465 -0.1587 179.9375 179.1576 -0.7462 -179.0606 0.1413 1.5915 -179.2065 177.833 -61.1148 56.2236 -2.8276 118.2245 -124.437 0.029 -179.9681 179.9306 -0.0666 0.1135 -179.9651 -179.8893 0.032 -0.1352 179.8555 179.9416 -0.0677 179.1599 0.0075 -0.8315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.968284 0.000000 2.824050 1.356697 0.000000 2.946676 1.347961 2.348859 0.000000 4.159112 2.390521 1.392755 2.755072 0.000000 4.244550 2.385640 2.758293 1.389944 2.411182 0.000000 3.006369 2.067532 3.302294 1.083302 3.836692 2.175346 0.000000 4.729001 2.765577 2.403179 2.400522 1.395427 1.396905 3.403320 0.000000 4.961055 3.363744 2.144620 3.838580 1.084056 3.405271 4.919421 2.168574 0.000000 5.088581 3.356944 3.841300 2.142406 3.404906 1.083545 2.509083 2.170027 4.321536 0.000000 5.812969 3.850289 3.390023 3.389558 2.154815 2.159564 4.316242 1.084719 2.506132 2.513459 0.000000 2.067165 2.655153 2.437324 3.974175 3.724440 4.898310 4.493376 4.795350 4.121267 5.926666 5.780631 0.000000 2.866572 2.418754 1.505746 3.683326 2.559003 4.259856 4.484764 3.816763 2.783578 5.341393 4.707247 1.495707 0.000000 3.182561 2.905549 2.130683 4.126179 3.062104 4.707950 4.878310 4.274298 3.213407 5.764876 5.128774 2.107362 1.093233 0.000000 3.855306 3.306813 2.162333 4.471717 2.746844 4.825469 5.353755 4.117080 2.568712 5.899857 4.845087 2.146796 1.093063 1.772856 0.000000 1.631257 2.726180 3.958597 3.021225 5.109915 4.401719 2.504540 5.288376 6.062961 4.967702 6.340607 3.698210 4.362884 4.559262 5.388956 0.000000 2.027281 2.783516 3.221226 3.739547 4.429778 4.823966 3.937720 5.110265 5.077666 5.683383 6.124529 2.824255 2.989333 2.551631 4.041400 2.689095 0.000000 2.508080 2.735589 3.292255 3.396064 4.311682 4.386124 3.552429 4.775347 5.037931 5.149605 5.745446 3.549711 3.439082 2.978143 4.497983 2.741725 0.974476 0.000000 2.538314 3.670910 4.179982 4.553622 5.404077 5.699389 4.588207 6.063221 6.035471 6.502337 7.077512 3.437972 3.825197 3.326914 4.836649 2.895847 0.974643 1.545664 0.000000 2.823530 4.491660 4.702442 5.687083 6.062975 6.873594 5.827453 7.032892 6.496515 7.809868 8.069513 2.432836 3.742227 3.815348 4.345417 3.951329 3.239599 4.190950 3.133449 0.000000 4.159387 5.880814 6.061886 7.059547 7.403315 8.260112 7.144083 8.409776 7.769184 9.187365 9.437426 3.718394 5.001060 5.012820 5.466972 5.103091 4.450861 5.402104 4.142071 1.392496 0.000000 4.730504 6.624388 7.032408 7.666921 8.409511 8.959542 7.560778 9.289748 8.886061 9.801985 10.349031 4.787099 6.143471 6.172655 6.705565 5.283538 5.144611 6.019916 4.667795 2.402591 1.395617 0.000000 4.247054 6.211263 6.874009 7.074510 8.259782 8.430547 6.789780 8.958985 8.887276 9.169846 10.039037 4.888601 6.260190 6.343542 6.977876 4.399996 4.870141 5.620262 4.364551 2.757450 2.411309 1.396844 0.000000 2.949678 4.907400 5.688581 5.706783 7.059905 7.073736 5.400891 7.666309 7.769124 7.791269 8.749330 3.965424 5.275177 5.414071 6.098980 3.020995 3.788905 4.469244 3.424043 2.348722 2.755837 2.400949 1.390063 0.000000 1.969076 3.899874 4.492684 4.905382 5.881483 6.209561 4.836478 6.623733 6.519382 7.043168 7.699922 2.648194 3.949385 4.101293 4.765080 2.721639 2.820889 3.632614 2.694954 1.357057 2.391372 2.766020 2.385591 1.347974 0.000000 5.814526 7.700690 8.068724 8.750482 9.436963 10.040116 8.636327 10.349200 9.870479 10.884656 11.402635 5.772510 7.113189 7.115172 7.606527 6.335585 6.157478 7.033381 5.628302 3.389535 2.154979 1.084699 2.159468 3.389866 3.850714 0.000000 4.960498 6.517729 6.494333 7.768472 7.768790 8.887722 7.963249 8.886365 7.994017 9.864202 9.871235 4.116942 5.260245 5.222510 5.543550 6.054848 5.088329 6.058397 4.827559 2.144568 1.084035 2.168980 3.405506 3.839318 3.364522 2.506711 0.000000 5.091755 7.045757 7.810640 7.792920 9.186951 9.170234 7.386888 9.801425 9.863363 9.835143 10.883337 5.916442 7.285784 7.372204 8.027127 4.968005 5.733847 6.402478 5.164712 3.840451 3.404937 2.169798 1.083534 2.142353 3.356825 2.513089 4.321699 0.000000 3.011632 4.840972 5.831118 5.402509 7.145796 6.789908 4.907351 7.561127 7.965120 7.385693 8.635831 4.485901 5.692016 5.868735 6.591909 2.510982 3.992895 4.474288 3.666589 3.302718 3.837543 3.403480 2.175150 1.083328 2.068073 4.316128 4.920259 2.508464 0.000000 2.858185 3.940217 3.737116 5.265845 4.999046 6.253486 5.679809 6.139605 5.261559 7.278545 7.110486 1.495707 2.491974 2.538124 2.958640 4.348980 2.976887 3.901544 3.226784 1.505881 2.560672 3.817608 4.258950 3.681463 2.416360 4.708842 2.786671 5.340421 4.482860 0.000000 3.151495 4.065229 3.799751 5.371204 5.002911 6.307539 5.816930 6.150503 5.227261 7.331934 7.096639 2.107193 2.549938 2.117698 3.110214 4.517239 2.510227 3.400441 2.703605 2.131836 3.071683 4.281331 4.708507 4.120478 2.897263 5.138750 3.228761 5.765154 4.869249 1.093738 0.000000 3.854366 4.762668 4.339031 6.100160 5.463302 6.979911 6.593607 6.705255 5.538246 8.030737 7.606613 2.148132 2.943321 3.063539 3.015199 5.383562 4.021689 4.925808 4.266783 2.163720 2.748332 4.119128 4.827189 4.473582 3.308184 4.847476 2.569829 5.901745 5.356278 1.093208 1.774447 0.000000 2.812440 3.325024 3.596759 4.129737 4.601494 5.045902 4.371713 5.245919 5.163402 5.861741 6.174671 2.491681 3.507548 4.429379 3.847047 3.888287 4.637336 5.189804 5.167566 3.634358 4.647935 5.283761 5.066030 4.136620 3.338080 6.217073 5.218675 5.876751 4.363276 3.542943 4.447637 3.906576 0.000000 4.143689 4.487582 4.714790 5.064947 5.494770 5.813999 5.247860 6.005790 5.985711 6.505726 6.815818 3.809049 4.719020 5.708899 4.859362 5.004230 6.024150 6.545601 6.536329 4.779988 5.583057 6.089279 5.871544 5.097295 4.520853 6.910194 6.087373 6.558474 5.256195 4.772073 5.743292 4.945423 1.395802 0.000000 4.700294 5.058290 5.559677 5.333283 6.286313 6.090471 5.274335 6.532438 6.909973 6.590361 7.315018 4.889941 5.808244 6.767068 6.073862 5.135241 6.705355 7.125300 7.161407 5.638962 6.397708 6.648284 6.180607 5.389089 5.106441 7.446514 7.033572 6.679577 5.301528 5.864433 6.799575 6.163956 2.405731 1.391960 0.000000 4.198810 4.670660 5.486446 4.748465 6.294001 5.652105 4.430462 6.369199 7.088047 6.043169 7.215712 4.980912 5.914973 6.762581 6.409172 4.208860 6.215808 6.525486 6.604221 5.559716 6.396346 6.480701 5.746134 4.810960 4.720401 7.340509 7.197571 6.138981 4.467354 5.961595 6.781582 6.484930 2.756185 2.405952 1.398176 0.000000 2.897858 3.566059 4.542612 3.747738 5.511217 4.864160 3.379362 5.648926 6.381489 5.357586 6.602677 4.035170 4.973528 5.699553 5.643633 2.831900 4.885234 5.172478 5.259278 4.596004 5.582457 5.725470 4.930174 3.794796 3.604414 6.685984 6.455871 5.422959 3.407584 5.005104 5.703344 5.697578 2.345075 2.749518 2.400315 1.387067 0.000000 1.933697 2.746853 3.508535 3.385924 4.627847 4.537421 3.359939 5.060369 5.407052 5.268751 6.070469 2.690694 3.700910 4.447823 4.362377 2.622511 3.950353 4.385833 4.418012 3.540494 4.667164 5.096268 4.561737 3.399171 2.762979 6.109506 5.450427 5.289501 3.359037 3.723403 4.447591 4.403531 1.349611 2.386957 2.768157 2.387063 1.351921 0.000000 5.784624 6.068665 6.508741 6.266941 7.125445 6.909079 6.203151 7.316121 7.691338 7.331558 8.012506 5.883053 6.763811 7.755379 6.931538 6.180234 7.787145 8.203842 8.240807 6.596811 7.252990 7.451254 7.014279 6.330896 6.122145 8.168954 7.834681 7.438254 6.236079 6.826432 7.795114 7.031622 3.393171 2.153212 1.084588 2.161854 3.389387 3.852742 0.000000 4.953000 5.192507 5.166572 5.846776 5.826715 6.461565 6.156147 6.449533 6.138332 7.189666 7.173999 4.201091 5.006979 6.026787 4.911917 5.975791 6.702745 7.274626 7.237414 5.229882 5.914616 6.529776 6.512728 5.872960 5.221410 7.266841 6.244262 7.235541 6.159273 5.063557 6.070308 5.004977 2.144951 1.084197 2.165539 3.401454 3.833103 3.357902 2.505155 0.000000 5.035290 5.474172 6.389066 5.348076 7.131540 6.197641 4.867074 7.047116 7.971545 6.423455 7.844135 6.011586 6.920839 7.740166 7.448248 4.748696 7.009600 7.241767 7.347017 6.467247 7.243968 7.174476 6.308792 5.421950 5.529236 7.988712 8.091451 6.541546 4.915744 6.968547 7.758473 7.526050 3.839076 3.400783 2.172063 1.083569 2.137954 3.357544 2.517954 4.319623 0.000000 2.946134 3.675943 4.859356 3.645530 5.833746 4.844367 2.995952 5.827444 6.793296 5.217402 6.792909 4.538349 5.404373 5.983852 6.210050 2.270030 4.737038 4.886459 5.016785 4.903647 5.894271 5.896585 4.909476 3.695437 3.711836 6.867980 6.854696 5.285069 3.035152 5.426221 5.975809 6.251047 3.296130 3.830069 3.402552 2.172524 1.082245 2.068947 4.315832 4.912828 2.503841 0.000000 2.933831 3.359375 3.126783 4.487196 4.171805 5.299194 4.982222 5.164166 4.491283 6.270485 6.070807 1.503315 2.477805 3.384561 2.609849 4.421492 4.236842 4.911697 4.812719 3.093591 4.131355 5.112833 5.242804 4.436143 3.318869 6.019211 4.459564 6.211107 4.934141 2.474104 3.387504 2.620374 1.502181 2.534998 3.800331 4.257158 3.696795 2.435871 4.684186 2.740369 5.339224 4.504255 0.000000 3.646782 4.384547 4.131526 5.543364 5.172912 6.389814 5.979397 6.227890 5.380781 7.360953 7.113859 2.128787 3.229603 3.980034 3.208639 5.111352 4.816625 5.607819 5.239433 2.881523 3.597553 4.617925 4.984915 4.455445 3.440878 5.403780 3.758371 5.956897 5.128332 2.428977 3.474322 2.210927 2.130536 2.839673 4.137491 4.740009 4.311476 3.135952 4.912882 2.800789 5.805417 5.146877 1.093435 0.000000 3.696416 3.561764 2.982785 4.602596 3.711715 5.142621 5.271652 4.760514 3.840642 6.121396 5.542974 2.131266 2.443072 3.468235 2.175051 5.176464 4.846751 5.419427 5.541717 4.082308 5.098110 6.153294 6.332894 5.510776 4.360383 7.029166 5.294452 7.304038 5.965495 3.194089 3.963745 3.150311 2.135720 2.814744 4.131732 4.761628 4.351659 3.176615 4.895565 2.740880 5.830161 5.198753 1.093185 1.760252 0.000000 C18H20FeN4O2(2+,3) 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 0 360.0631999999999 AuxInfo=1/0/N:8,22,35,6,23,36,5,21,34,4,24,37,13,30,43,3,20,33,2,25,38,12;1;17;16/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19-1,20-1,21-1;;;/rA:45FeNC3C3C3C3HC3HHHN4CHHO1O3HHC3C3C3C3C3NHHHHCHHC3C3C3C3C3NHHHHCHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s8;s1;s3s12;s13;s13;s1;s1;s17;s17;;s20;s21;s22;s23;s1s20s24;s22;s21;s23;s24;s12s20;s30;s30;;s33;s34;s35;s36;s1s33s37;s35;s34;s36;s37;s12s33;s43;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3396667 0.2068225 0.1760182 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 75973 LenC2= 13068 LenP2D= 40917. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 489 RedAO= T EigKep= 1.30D-04 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 509 512 512 513 513 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1190.69990247143 -1190.69990247 1 2.0217 1.129267101262e+03 -7.975593980691e+03 3.027392278864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 835492 IEndB= 835492 NGot= 13421772800 MDV= 13421210375 LenX= 13421210375 LenY= 13420941533 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. 2.0217 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 13421771368 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= 780000000 NMat= 138 IRICut= 345 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.37D-14 1.00D-09 XBig12= 8.07D+02 6.17D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.37D-14 1.00D-09 XBig12= 3.13D+02 3.32D+00. 135 vectors produced by pass 2 Test12= 7.37D-14 1.00D-09 XBig12= 6.00D+00 4.69D-01. 135 vectors produced by pass 3 Test12= 7.37D-14 1.00D-09 XBig12= 8.29D-02 4.77D-02. 135 vectors produced by pass 4 Test12= 7.37D-14 1.00D-09 XBig12= 7.64D-04 2.91D-03. 135 vectors produced by pass 5 Test12= 7.37D-14 1.00D-09 XBig12= 3.50D-06 1.50D-04. 84 vectors produced by pass 6 Test12= 7.37D-14 1.00D-09 XBig12= 1.09D-08 8.21D-06. 7 vectors produced by pass 7 Test12= 7.37D-14 1.00D-09 XBig12= 3.97D-11 4.64D-07. 3 vectors produced by pass 8 Test12= 7.37D-14 1.00D-09 XBig12= 1.68D-13 2.80D-08. 2 vectors produced by pass 9 Test12= 7.37D-14 1.00D-09 XBig12= 3.23D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 906 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.434 -1.133 326.101 0.798 -47.568 402.539 428.638 -1.630 367.209 1.380 -78.659 504.256 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 Fe N C C C C H C H H H N C H H O O H H C C C C C N H H H H C H H C C C C C N H H H H C H H 57 14 13 13 13 13 1 13 1 1 1 14 13 1 1 17 17 1 1 13 13 13 13 13 14 1 1 1 1 13 1 1 13 13 13 13 13 14 1 1 1 1 13 1 1 0.00001 -0.00229 -0.00165 -0.00189 -0.00045 -0.00108 -0.00050 0.00004 -0.00024 0.00024 -0.00003 -0.01451 0.00094 -0.00002 -0.00021 0.12523 0.02398 0.00054 0.00028 -0.00171 -0.00044 0.00002 -0.00104 -0.00186 -0.00177 -0.00003 -0.00024 0.00023 -0.00049 0.00104 -0.00003 -0.00021 -0.00104 -0.00089 0.00023 -0.00211 -0.00276 -0.02602 -0.00004 -0.00027 0.00011 -0.00061 0.00047 -0.00013 -0.00015 0.00038 -0.36929 -0.92909 -1.06309 -0.25104 -0.60645 -1.11575 0.02039 -0.53887 0.53040 -0.06771 -2.34415 0.52776 -0.04479 -0.46375 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