Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G ES64L-G16RevA.03 14-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 60 60 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt NoSymm Int=UltraFine Geom=AllCheckpoint Guess=Read Freq=NoRaman SCF=XQC Test 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.22229999999973 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;14;15;16;17;1;2;3;4;5;6;7;8;9;10;11;12;13;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nO0O0O0O0O0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9435,-.4717,-1.4165;3.1343,-2.6516,-.6751;3.8092,-.4243,.7675;-1.5623,-1.554,-1.1386;-2.4584,.2118,.0998;-.6326,-4.3601,-.6884;-4.0718,-2.0364,-2.4021;-5.8137,-1.3456,-.5415;3.9913,2.0511,-1.7367;3.4194,-1.4807,2.7959;1.3352,5.608,-.4754;-2.0525,2.0448,1.9177;-4.2299,2.7595,1.9098;1.9221,1.5806,-.7633;2.6252,3.7934,-1.0796;-1.2099,-3.708,1.4388;5.5168,-.6722,2.2142;.8075,-1.8479,-.8871;2.0276,-2.0643,.0443;2.4233,-.6178,.4067;2.1588,.1433,-.8973;-.537,-1.9889,-.1757;-2.7661,-1.059,-.5842;-.7965,-3.462,.1751;-3.7398,-.8022,-1.7241;2.9214,2.4505,-1.2303;.726,2.061,-.2449;3.0852,-4.1115,-.7661;-5.0569,-.2519,-1.1547;4.2063,-.9129,2.0139;.4724,3.3869,-.1233;-4.7966,.7818,-.0988;-3.5801,.9683,.4454;1.4529,4.3623,-.5441;-3.342,2.0054,1.4793;-1.7437,3.0085,2.9975;.8334,-2.5367,-1.7331;1.7909,-2.6543,.9356;1.7821,-.2557,1.2157;2.9968,.0189,-1.5826;-.5874,-1.3427,.7042;-3.1995,-1.7387,.1588;-3.2867,-.0786,-2.4114;-.007,1.3139,.0261;3.9568,-4.4003,-1.3528;3.1424,-4.5594,.233;2.1715,-4.453,-1.2646;-5.6444,.1829,-1.9731;3.339,4.4371,-1.4009;-.4683,3.7349,.2742;-1.402,-4.6593,1.7224;-1.3249,-2.9808,2.1292;-5.6222,1.39,.2467;-3.2569,-2.4809,-2.712;-5.7624,-2.1041,-1.1665;5.9516,-.966,3.0739;6.0728,-.2038,1.5163;-.674,2.9044,3.1579;-2.0005,4.0198,2.6799;-2.3059,2.7445,3.8946; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt NoSymm 1/18=20,19=15,26=6,29=7,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,6=8,8=3,13=1,38=6,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,14=-2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 25 25 27 27 28 28 28 29 29 31 31 32 32 33 36 36 36 18 21 19 28 20 30 22 23 23 33 24 25 54 29 55 26 30 34 35 36 35 21 26 27 26 34 49 24 51 52 30 56 57 19 22 37 20 38 21 39 40 24 41 25 42 29 43 31 44 45 46 47 32 48 34 50 33 53 35 58 59 60 1.4808 1.4576 1.4448 1.4635 1.4451 1.3964 1.4723 1.4148 1.4756 1.3965 1.2566 1.4468 0.9787 1.4645 0.9842 1.2493 1.2462 1.2531 1.3626 1.4799 1.2419 1.4628 1.4048 1.3892 1.3834 1.4088 1.0135 1.3521 1.0111 1.0092 1.3473 1.0072 1.0078 1.5501 1.5276 1.0912 1.5428 1.0947 1.5328 1.0939 1.0897 1.5364 1.0929 1.5211 1.0962 1.5368 1.096 1.3554 1.0812 1.0896 1.0965 1.0955 1.5004 1.0973 1.4457 1.0789 1.3456 1.082 1.4836 1.0867 1.0908 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 18 19 20 22 23 25 29 35 21 21 26 26 26 34 24 24 51 30 30 56 1 1 1 19 19 22 2 2 2 18 18 20 3 3 3 19 19 21 1 1 1 14 14 20 4 4 4 18 18 24 4 4 4 5 5 25 6 6 16 7 7 7 23 23 29 9 9 14 14 14 31 2 2 2 45 45 46 8 8 8 25 25 32 3 3 10 27 27 34 29 29 33 5 5 32 11 11 15 12 12 13 12 12 12 58 58 59 1 2 3 4 5 7 8 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 21 28 30 23 33 54 55 36 26 27 27 34 49 49 51 52 52 56 57 57 19 22 37 22 37 37 18 20 38 20 38 38 19 21 39 21 39 39 14 20 40 20 40 40 18 24 41 24 41 41 5 25 42 25 42 42 16 22 22 23 29 43 29 43 43 14 15 15 31 44 44 45 46 47 46 47 47 25 32 48 32 48 48 10 17 17 34 50 50 33 53 53 32 35 35 15 31 31 13 33 33 58 59 60 59 60 60 109.9577 114.2491 116.6623 116.0789 114.444 110.1701 106.4206 116.8088 117.5694 120.8856 121.4885 127.7046 115.5452 116.7488 119.4305 122.8916 117.6709 119.6426 121.1181 119.2391 105.7985 109.456 107.8952 113.5774 111.042 108.8869 111.1259 107.5524 110.6098 102.2472 113.2207 111.684 115.4784 108.1407 109.4625 102.7956 109.4948 111.3202 108.1912 103.7332 111.6492 115.969 107.1133 110.2249 106.3269 108.3565 108.6528 110.0886 111.1635 112.0375 107.7896 108.0627 112.6449 109.6005 107.5951 111.073 123.5095 120.4177 116.0712 110.7335 106.4066 111.3623 109.3529 108.4657 110.5055 123.0981 122.5346 114.367 122.1992 115.9964 121.7736 105.726 110.4346 111.5506 109.9102 109.8508 109.3161 109.307 108.0257 109.3588 111.026 108.9296 110.1695 122.6742 110.2863 127.0391 120.4671 120.7803 118.7461 122.4739 118.6558 118.8648 123.4324 114.9793 121.5868 120.0299 126.2347 113.7344 123.1971 113.3459 123.4559 104.521 110.0098 109.5688 111.3138 111.265 110.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 21 21 21 18 18 18 28 28 28 19 19 19 30 30 30 20 20 23 23 23 22 22 22 33 33 33 23 23 54 54 54 55 55 55 36 36 35 35 35 26 26 26 27 27 27 21 21 27 27 21 21 26 26 34 34 49 49 26 26 49 49 51 51 52 52 56 56 57 57 1 1 1 22 22 22 37 37 37 1 1 1 19 19 19 37 37 37 2 2 2 18 18 18 38 38 38 3 3 3 19 19 19 39 39 39 4 4 18 18 41 41 4 4 4 5 5 5 42 42 42 7 7 7 23 23 23 43 43 43 14 14 44 44 8 8 25 25 48 48 27 27 50 50 29 29 53 53 5 5 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 7 7 7 8 8 8 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 18 18 18 21 21 21 19 19 19 28 28 28 20 20 20 30 30 22 22 22 23 23 23 23 23 23 33 33 25 25 25 29 29 29 35 35 36 36 36 21 21 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 34 34 34 34 24 24 24 24 30 30 30 30 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 32 32 34 34 34 34 33 33 33 33 35 35 35 35 19 22 37 14 20 40 18 20 38 45 46 47 19 21 39 10 17 18 24 41 5 25 42 4 25 42 32 35 23 29 43 25 32 48 13 33 58 59 60 1 20 40 1 20 40 9 15 9 15 31 44 31 44 9 14 9 14 11 31 11 31 6 22 6 22 3 10 3 10 2 20 38 2 20 38 2 20 38 4 24 41 4 24 41 4 24 41 3 21 39 3 21 39 3 21 39 1 14 40 1 14 40 1 14 40 6 16 6 16 6 16 7 29 43 7 29 43 7 29 43 8 32 48 8 32 48 8 32 48 34 50 34 50 33 53 33 53 33 53 11 15 11 15 5 35 5 35 12 13 12 13 1.0682 123.8074 -117.8447 -148.2089 -24.5122 94.166 -85.1068 163.7479 41.5408 178.3979 -62.7559 59.0247 -72.804 172.7215 51.2842 -0.5698 179.6309 -154.1205 87.5663 -34.3887 67.4256 -174.2013 -51.1191 166.7028 49.3211 -71.5649 -17.8074 161.7545 -55.7203 -174.46 65.0577 -44.1627 -165.0799 75.0089 2.4806 -177.147 -177.6279 -58.0298 63.0522 -134.61 109.413 -14.1126 42.6947 -73.2823 163.1921 -0.6147 179.5738 -177.9022 2.2864 -179.2231 -1.2115 -2.025 175.9866 179.0435 -1.1438 -0.495 179.3177 -179.9836 -0.3302 -0.4499 179.2035 0.0223 179.5669 179.0374 -1.418 179.885 0.0966 -0.2664 179.9452 -91.9949 22.5061 142.8075 147.9276 -97.5714 22.73 24.8133 139.3143 -100.3843 53.5203 170.685 -64.5647 171.5033 -71.332 53.4183 -64.2085 52.9562 177.7065 -37.1964 80.3134 -161.2676 -154.2923 -36.7825 81.6365 84.3424 -158.1478 -39.7288 160.6705 -80.8722 41.0158 38.0815 156.5387 -81.5732 -79.048 39.4093 161.2974 67.9757 -111.584 -47.9195 132.5208 -172.1662 8.2741 63.506 -179.5543 -58.9759 -179.2835 -62.3438 58.2345 -60.5268 56.4129 176.9913 43.857 162.9307 -75.5799 -75.7842 43.2894 164.7788 164.8901 -76.0363 45.4531 0.3778 179.4372 -177.5199 1.5394 107.0484 -72.0888 -12.7917 168.071 -133.552 47.3108 -179.6266 0.7454 1.2952 -178.3329 -1.0624 179.4037 178.0731 -1.4608 0.156 -179.4705 179.7268 0.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 60 1.00e+00 60 T Berny optimization. local minimum Step number 61 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00207 0.00259 0.00289 0.00412 0.00490 0.00581 0.00650 0.00724 0.00805 0.00836 0.00885 0.00958 0.01060 0.01099 0.01154 0.01325 0.01465 0.01590 0.01625 0.01681 0.01702 0.01729 0.01769 0.02035 0.02085 0.02188 0.02249 0.02286 0.02383 0.02523 0.02581 0.03141 0.03522 0.03733 0.03860 0.04166 0.04427 0.04479 0.04683 0.05111 0.05245 0.05332 0.05470 0.05719 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-0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00004 -0.00005 0.00006 0.00005 0.00033 0.00039 -0.00042 -0.00036 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00006 0.00004 0.00005 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 2.72465 2.67640 2.66819 2.69269 2.67971 2.58712 2.68333 2.63406 2.71600 2.58782 2.33193 2.67808 1.85192 2.69823 1.84093 2.31219 2.30789 2.31900 2.53426 2.73076 2.30026 2.77657 2.64514 2.60738 2.60916 2.65644 1.91555 2.54068 1.91072 1.90717 2.55256 1.90359 1.90502 2.92044 2.92416 2.06746 2.90941 2.06832 2.90012 2.06685 2.06359 2.92329 2.07287 2.88382 2.07617 2.91169 2.07750 2.55376 2.04496 2.06198 2.07457 2.07456 2.83752 2.08035 2.73918 2.04165 2.53637 2.04603 2.82851 2.05668 2.06291 2.06282 1.94224 1.99245 2.01606 2.03813 1.99916 1.90516 1.81031 2.01249 2.05096 2.11195 2.11945 2.24105 2.00721 2.03487 2.07470 2.13859 2.05710 2.06084 2.10344 2.07476 1.84411 1.91455 1.87282 2.00424 1.94070 1.88323 1.95082 1.87748 1.93448 1.76056 1.97718 1.95467 2.01086 1.90586 1.91778 1.77692 1.91242 1.93592 1.89299 1.83159 1.95327 2.01414 1.85418 1.91984 1.84536 1.89937 1.92610 1.92024 1.93783 1.93273 1.87424 1.88634 1.96139 1.94346 1.88437 1.91445 2.15412 2.09791 2.03072 1.93520 1.88360 1.94340 1.90239 1.88228 1.91681 2.15119 2.14205 1.98994 2.14404 2.01234 2.12603 1.86079 1.93927 1.95829 1.90804 1.89811 1.89828 1.91333 1.90538 1.92050 1.92330 1.89472 1.90662 2.15702 1.92273 2.20324 2.09694 2.10466 2.08136 2.13462 2.08599 2.06254 2.17297 2.00720 2.10291 2.09737 2.21152 1.97427 2.16571 1.96651 2.15085 1.84024 1.92665 1.92329 1.93167 1.93058 1.91068 -0.13003 2.03956 -2.20217 -2.46617 -0.30443 1.77719 -1.47370 2.89225 0.74998 -3.08566 -1.00807 1.12133 -1.33687 2.96018 0.83318 -0.00364 3.11842 -2.99207 1.22896 -0.89517 1.67594 -2.50873 -0.39377 2.89473 0.83287 -1.26970 -0.28472 2.84100 -0.38459 -2.46697 1.71126 -0.67315 -2.78149 1.40942 0.02692 -3.09913 3.12837 -1.06799 1.04461 -2.48843 1.74659 -0.38590 0.61007 -1.43809 2.71260 -0.00684 3.13813 -3.10515 0.03982 -3.13128 -0.03137 -0.03448 3.06543 3.12421 -0.02074 -0.00585 3.13238 -3.13938 -0.00521 -0.00947 3.12470 -0.02159 -3.13159 -2.98820 0.18498 2.99813 -0.16364 0.17484 -2.98693 -1.48978 0.50101 2.59290 2.68112 -1.61128 0.48061 0.53666 2.52745 -1.66385 0.82174 2.86992 -1.26745 2.89499 -1.34001 0.80580 -1.21317 0.83501 2.98082 -0.67700 1.38283 -2.84987 -2.72246 -0.66263 1.38786 1.45278 -2.77057 -0.72008 2.74412 -1.45672 0.64024 0.61042 2.69277 -1.49346 -1.42305 0.65929 2.75626 0.51669 -2.65540 -1.49761 1.61348 2.63678 -0.53532 1.08761 -3.12451 -1.04429 -3.14102 -1.06996 1.01026 -1.05624 1.01482 3.09504 0.74338 2.84083 -1.35498 -1.35970 0.73776 2.82513 2.86490 -1.32083 0.76654 0.00533 3.12403 -3.09191 0.02679 1.87019 -1.26197 -0.23205 2.91898 -2.31219 0.83884 -3.13607 0.01353 0.02811 -3.10547 -0.02267 3.13562 3.10961 -0.01529 -0.07631 3.08067 3.05010 -0.07611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000487 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.117015e-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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 25 25 27 27 28 28 28 29 29 31 31 32 32 33 36 36 36 18 21 19 28 20 30 22 23 23 33 24 25 54 29 55 26 30 34 35 36 35 21 26 27 26 34 49 24 51 52 30 56 57 19 22 37 20 38 21 39 40 24 41 25 42 29 43 31 44 45 46 47 32 48 34 50 33 53 35 58 59 60 1.4418 1.4163 1.4119 1.4249 1.418 1.369 1.42 1.3939 1.4372 1.3694 1.234 1.4172 0.98 1.4278 0.9742 1.2236 1.2213 1.2272 1.3411 1.4451 1.2172 1.4693 1.3997 1.3798 1.3807 1.4057 1.0137 1.3445 1.0111 1.0092 1.3508 1.0073 1.0081 1.5454 1.5474 1.0941 1.5396 1.0945 1.5347 1.0937 1.092 1.5469 1.0969 1.5261 1.0987 1.5408 1.0994 1.3514 1.0821 1.0912 1.0978 1.0978 1.5016 1.1009 1.4495 1.0804 1.3422 1.0827 1.4968 1.0883 1.0916 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 18 19 20 22 23 25 29 35 21 21 26 26 26 34 24 24 51 30 30 56 1 1 1 19 19 22 2 2 2 18 18 20 3 3 3 19 19 21 1 1 1 14 14 20 4 4 4 18 18 24 4 4 4 5 5 25 6 6 16 7 7 7 23 23 29 9 9 14 14 14 31 2 2 2 45 45 46 8 8 8 25 25 32 3 3 10 27 27 34 29 29 33 5 5 32 11 11 15 12 12 13 12 12 12 58 58 59 1 2 3 4 5 7 8 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 21 28 30 23 33 54 55 36 26 27 27 34 49 49 51 52 52 56 57 57 19 22 37 22 37 37 18 20 38 20 38 38 19 21 39 21 39 39 14 20 40 20 40 40 18 24 41 24 41 41 5 25 42 25 42 42 16 22 22 23 29 43 29 43 43 14 15 15 31 44 44 45 46 47 46 47 47 25 32 48 32 48 48 10 17 17 34 50 50 33 53 53 32 35 35 15 31 31 13 33 33 58 59 60 59 60 60 111.2818 114.1589 115.512 116.7766 114.5435 109.1574 103.7232 115.3067 117.5112 121.0058 121.4356 128.4028 115.0046 116.5896 118.8719 122.5324 117.8635 118.0738 120.5144 118.8699 105.6603 109.6949 107.3048 114.8345 111.1939 107.9014 111.7741 107.5721 110.8377 100.8728 113.2836 111.9938 115.2137 109.1981 109.8811 101.8102 109.5731 110.9199 108.4598 104.942 111.9144 115.4014 106.2372 109.9988 105.7313 108.8256 110.3577 110.0214 111.0291 110.7377 107.3858 108.0794 112.3791 111.3523 107.9664 109.6894 123.422 120.201 116.3522 110.8786 107.9224 111.3484 108.9984 107.847 109.8249 123.2543 122.7301 114.0152 122.8443 115.2984 121.8128 106.6153 111.1123 112.2017 109.3229 108.7536 108.7634 109.6258 109.1701 110.0366 110.1966 108.5593 109.2412 123.5881 110.1646 126.2367 120.1458 120.5887 119.2527 122.3047 119.5186 118.1746 124.5021 115.004 120.4877 120.1703 126.7108 113.1173 124.086 112.6731 123.2346 105.438 110.3892 110.1961 110.6766 110.6136 109.4738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 21 21 21 18 18 18 28 28 28 19 19 19 30 30 30 20 20 23 23 23 22 22 22 33 33 33 23 23 54 54 54 55 55 55 36 36 35 35 35 26 26 26 27 27 27 21 21 27 27 21 21 26 26 34 34 49 49 26 26 49 49 51 51 52 52 56 56 57 57 1 1 1 22 22 22 37 37 37 1 1 1 19 19 19 37 37 37 2 2 2 18 18 18 38 38 38 3 3 3 19 19 19 39 39 39 4 4 18 18 41 41 4 4 4 5 5 5 42 42 42 7 7 7 23 23 23 43 43 43 14 14 44 44 8 8 25 25 48 48 27 27 50 50 29 29 53 53 5 5 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 7 7 7 8 8 8 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 18 18 18 21 21 21 19 19 19 28 28 28 20 20 20 30 30 22 22 22 23 23 23 23 23 23 33 33 25 25 25 29 29 29 35 35 36 36 36 21 21 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 34 34 34 34 24 24 24 24 30 30 30 30 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 32 32 34 34 34 34 33 33 33 33 35 35 35 19 22 37 14 20 40 18 20 38 45 46 47 19 21 39 10 17 18 24 41 5 25 42 4 25 42 32 35 23 29 43 25 32 48 13 33 58 59 60 1 20 40 1 20 40 9 15 9 15 31 44 31 44 9 14 9 14 11 31 11 31 6 22 6 22 3 10 3 10 2 20 38 2 20 38 2 20 38 4 24 41 4 24 41 4 24 41 3 21 39 3 21 39 3 21 39 1 14 40 1 14 40 1 14 40 6 16 6 16 6 16 7 29 43 7 29 43 7 29 43 8 32 48 8 32 48 8 32 48 34 50 34 50 33 53 33 53 33 53 11 15 11 15 5 35 5 35 12 13 12 -7.4464 116.8615 -126.1713 -141.3038 -17.4458 101.8222 -84.4353 165.7146 42.9721 -176.7958 -57.7588 64.2467 -76.5993 169.6037 47.7355 -0.2078 178.6696 -171.4318 70.4151 -51.2888 96.026 -143.738 -22.5597 165.855 47.7191 -72.7495 -16.3116 162.7794 -22.0349 -141.3462 98.0488 -38.572 -159.3708 80.7511 1.5422 -177.5673 179.2466 -61.1867 59.8564 -142.5777 100.0715 -22.1115 34.9542 -82.3965 155.4204 -0.3928 179.8032 -177.9135 2.2825 -179.41 -1.7982 -1.9755 175.6362 179.0052 -1.1897 -0.3336 179.4715 -179.8724 -0.2977 -0.5425 179.0321 -1.2348 -179.424 -171.2151 10.5957 171.7613 -9.3981 10.0417 -171.1177 -85.3614 28.7033 148.5592 153.6139 -92.3214 27.5344 30.7448 144.8095 -95.3347 47.081 164.4327 -72.6214 165.8695 -76.7787 46.1671 -69.5111 47.8406 170.7864 -38.7883 79.2316 -163.2843 -155.9849 -37.965 79.5191 83.2393 -158.7408 -41.2567 157.2281 -83.463 36.6844 34.976 154.2849 -85.5676 -81.5329 37.776 157.9235 29.6057 -152.143 -85.8052 92.4461 151.0779 -30.6708 62.3151 -179.022 -59.8343 -179.9675 -61.3046 57.8831 -60.5183 58.1446 177.3323 42.5938 162.7689 -77.6335 -77.9035 42.2716 161.8693 164.1482 -75.6767 43.9209 0.3048 178.9935 -177.1542 1.5346 107.153 -72.307 -13.2966 167.2434 -132.4798 48.0602 -179.6833 0.7754 1.6105 -177.9308 -1.2994 179.6566 178.1675 -0.8764 -4.3715 176.5103 174.7592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.68592 2.69097 2.69583 2.70032 2.70949 2.72329 2.72804 2.73977 2.74051 2.74802 2.75272 2.76635 2.76764 2.77630 2.78432 2.79875 2.80712 2.81447 2.81906 2.82749 2.83685 2.83882 2.84227 2.84933 2.85469 2.86269 2.86438 2.87742 2.89354 2.89858 2.90362 2.90819 2.91910 2.92819 2.93674 2.94941 2.95667 2.95976 2.96376 2.97237 2.98853 2.99234 3.01508 3.01748 3.02595 3.05110 3.05434 3.06568 3.08319 3.08627 3.10558 3.13051 3.14646 3.15445 3.16090 3.17819 3.19780 3.20578 3.23535 3.26326 3.29538 3.31317 3.33182 3.35039 3.36519 3.37329 3.37614 3.38180 3.39608 3.41144 3.41846 3.43396 3.44161 3.44875 3.45876 3.46597 3.48101 3.49251 3.52959 3.56803 3.58075 3.60255 3.76183 3.90353 3.95224 3.97742 3.98570 4.00119 4.01685 4.05013 4.06740 4.09354 4.14136 4.18781 4.21084 4.22174 4.24432 4.26019 4.30564 4.35096 4.36946 4.40365 4.41545 4.44176 4.45270 4.46871 4.50030 4.50228 4.52858 4.58552 4.61571 4.66841 4.68303 4.68889 4.75029 4.77848 4.82286 4.86806 4.90361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O O O O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.545185 -0.512944 -0.502534 -0.527787 -0.551102 -0.554411 -0.609338 -0.580678 -0.545855 -0.552026 -0.557877 -0.468813 -0.519227 -0.539986 -0.613746 -0.588316 -0.631864 0.168708 0.123233 0.158546 0.336599 0.094079 0.393612 0.584447 0.144682 0.804031 0.170830 -0.085200 0.120454 0.785424 -0.219909 -0.112174 0.305884 0.608965 0.608983 -0.096376 0.139441 0.123321 0.144503 0.154429 0.140336 0.122232 0.114436 0.171956 0.133879 0.118678 0.115430 0.111838 0.303544 0.130589 0.314290 0.316440 0.132342 0.347166 0.325526 0.308951 0.309629 0.141565 0.143313 0.143036 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2864 -7.4299 5.4500 11.1546 -219.5313 -212.4154 -201.9999 -12.0808 13.3702 -7.7111 -8.2158 -1.0999 9.3156 -12.0808 13.3702 -7.7111 398.8252 -286.9275 19.5096 51.1440 -26.2691 48.6774 30.5033 10.8970 44.5163 38.4333 -12120.7281 -8514.1572 -1909.1178 61.0477 962.0756 -128.3438 -524.7151 -104.0370 -327.4949 -3551.4429 -2274.0281 -1509.0608 -241.3978 -205.2739 -16.4341 0 -1935.4728643 4.078E-9 2.773E-6 -6.1082297,-0.8177249,6.9259546,-8.9817853,9.9404388,-5.7330458 C01 [X(C19H24N4O13)] 2.4732765 -2.9231668 2.1441942 0.000002018 -0.000004215 -0.000003623 0.000001666 0.000004166 0.000003444 0.000005854 -0.000000740 0.000005034 -0.000003168 0.000002676 -0.000002284 0.000005018 -0.000004276 -0.000004368 -0.000000934 0.000001218 0.000003706 0.000000803 -0.000003273 -0.000003376 -0.000000696 0.000003988 -0.000001738 -0.000004160 -0.000002931 -0.000004190 0.000003204 -0.000000581 0.000000229 0.000000422 -0.000001323 -0.000001958 0.000000737 0.000002139 -0.000004990 0.000001836 -0.000000410 -0.000006084 0.000004036 0.000006083 -0.000001708 -0.000001127 -0.000001006 -0.000005297 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AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;14;15;16;17;1;2;3;4;5;6;7;8;9;10;11;12;13;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nO0O0O0O0O0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0862,-.4539,-1.459;3.096,-2.7065,-.9278;3.9382,-.6672,.654;-1.4382,-1.1002,-.967;-2.6114,.5456,.0915;-1.6588,-3.7956,-.7861;-3.7983,-2.297,-1.9398;-5.5876,-1.7155,-.082;4.2186,2.0166,-1.289;3.5092,-1.7095,2.6403;1.5361,5.4933,-.0256;-2.5157,2.6036,1.6681;-4.7477,2.9541,1.594;2.0523,1.5228,-.6579;2.8366,3.719,-.6391;-.5896,-3.8204,1.2174;5.6329,-1.0755,2.0451;.8302,-1.7755,-.9425;2.0821,-2.1507,-.1176;2.5595,-.7587,.335;2.2719,.092,-.9095;-.4968,-1.7764,-.1467;-2.674,-.8059,-.3934;-.9805,-3.229,.075;-3.7447,-.9611,-1.4696;3.1231,2.3927,-.8946;.8195,1.9924,-.2537;2.9541,-4.1048,-1.1624;-5.1187,-.6163,-.8636;4.2994,-1.1936,1.8651;.5732,3.301,-.0232;-5.0092,.5993,.011;-3.826,1.0933,.4078;1.6243,4.2825,-.2045;-3.764,2.3126,1.2737;-2.3965,3.74,2.5527;.7079,-2.4424,-1.8011;1.8604,-2.8043,.732;1.9581,-.4234,1.1848;3.1104,.0296,-1.6064;-.3816,-1.2549,.8114;-2.9067,-1.4608,.4575;-3.5092,-.2598,-2.2828;.0436,1.2426,-.1708;3.8232,-4.4132,-1.7456;2.9333,-4.6641,-.218;2.0455,-4.3397,-1.732;-5.8222,-.4102,-1.6849;3.6045,4.3614,-.7976;-.411,3.6307,.2768;-.8767,-4.7731,1.3971;-.1478,-3.3113,1.9685;-5.9098,1.0982,.3462;-2.9439,-2.7386,-1.7518;-5.3161,-2.4971,-.5961;6.0118,-1.3089,2.9488;6.1871,-.5178,1.4142;-1.335,3.8213,2.7785;-2.7561,4.6452,2.0597;-2.9715,3.5695,3.4648; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.22229999999973 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;14;15;16;17;1;2;3;4;5;6;7;8;9;10;11;12;13;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nO0O0O0O0O0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0862,-.4539,-1.459;3.096,-2.7065,-.9278;3.9382,-.6672,.654;-1.4382,-1.1002,-.967;-2.6114,.5456,.0915;-1.6588,-3.7956,-.7861;-3.7983,-2.297,-1.9398;-5.5876,-1.7155,-.082;4.2186,2.0166,-1.289;3.5092,-1.7095,2.6403;1.5361,5.4933,-.0256;-2.5157,2.6036,1.6681;-4.7477,2.9541,1.594;2.0523,1.5228,-.6579;2.8366,3.719,-.6391;-.5896,-3.8204,1.2174;5.6329,-1.0755,2.0451;.8302,-1.7755,-.9425;2.0821,-2.1507,-.1176;2.5595,-.7587,.335;2.2719,.092,-.9095;-.4968,-1.7764,-.1467;-2.674,-.8059,-.3934;-.9805,-3.229,.075;-3.7447,-.9611,-1.4696;3.1231,2.3927,-.8946;.8195,1.9924,-.2537;2.9541,-4.1048,-1.1624;-5.1187,-.6163,-.8636;4.2994,-1.1936,1.8651;.5732,3.301,-.0232;-5.0092,.5993,.011;-3.826,1.0933,.4078;1.6243,4.2825,-.2045;-3.764,2.3126,1.2737;-2.3965,3.74,2.5527;.7079,-2.4424,-1.8011;1.8604,-2.8043,.732;1.9581,-.4234,1.1848;3.1104,.0296,-1.6064;-.3816,-1.2549,.8114;-2.9067,-1.4608,.4575;-3.5092,-.2598,-2.2828;.0436,1.2426,-.1708;3.8232,-4.4132,-1.7456;2.9333,-4.6641,-.218;2.0455,-4.3397,-1.732;-5.8222,-.4102,-1.6849;3.6045,4.3614,-.7976;-.411,3.6307,.2768;-.8767,-4.773,1.3971;-.1478,-3.3113,1.9685;-5.9098,1.0982,.3462;-2.9439,-2.7386,-1.7518;-5.3161,-2.4971,-.5961;6.0118,-1.3089,2.9488;6.1871,-.5178,1.4142;-1.335,3.8213,2.7785;-2.7561,4.6452,2.0597;-2.9715,3.5695,3.4648; NEW-compound opt 6-31G Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 25 25 27 27 28 28 28 29 29 31 31 32 32 33 36 36 36 18 21 19 28 20 30 22 23 23 33 24 25 54 29 55 26 30 34 35 36 35 21 26 27 26 34 49 24 51 52 30 56 57 19 22 37 20 38 21 39 40 24 41 25 42 29 43 31 44 45 46 47 32 48 34 50 33 53 35 58 59 60 1.4418 1.4163 1.4119 1.4249 1.418 1.369 1.42 1.3939 1.4372 1.3694 1.234 1.4172 0.98 1.4278 0.9742 1.2236 1.2213 1.2272 1.3411 1.4451 1.2172 1.4693 1.3997 1.3798 1.3807 1.4057 1.0137 1.3445 1.0111 1.0092 1.3508 1.0073 1.0081 1.5454 1.5474 1.0941 1.5396 1.0945 1.5347 1.0937 1.092 1.5469 1.0969 1.5261 1.0987 1.5408 1.0994 1.3514 1.0821 1.0912 1.0978 1.0978 1.5016 1.1009 1.4495 1.0804 1.3422 1.0827 1.4968 1.0883 1.0916 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 18 19 20 22 23 25 29 35 21 21 26 26 26 34 24 24 51 30 30 56 1 1 1 19 19 22 2 2 2 18 18 20 3 3 3 19 19 21 1 1 1 14 14 20 4 4 4 18 18 24 4 4 4 5 5 25 6 6 16 7 7 7 23 23 29 9 9 14 14 14 31 2 2 2 45 45 46 8 8 8 25 25 32 3 3 10 27 27 34 29 29 33 5 5 32 11 11 15 12 12 13 12 12 12 58 58 59 1 2 3 4 5 7 8 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 21 28 30 23 33 54 55 36 26 27 27 34 49 49 51 52 52 56 57 57 19 22 37 22 37 37 18 20 38 20 38 38 19 21 39 21 39 39 14 20 40 20 40 40 18 24 41 24 41 41 5 25 42 25 42 42 16 22 22 23 29 43 29 43 43 14 15 15 31 44 44 45 46 47 46 47 47 25 32 48 32 48 48 10 17 17 34 50 50 33 53 53 32 35 35 15 31 31 13 33 33 58 59 60 59 60 60 111.2818 114.1589 115.512 116.7766 114.5435 109.1574 103.7232 115.3067 117.5112 121.0058 121.4356 128.4028 115.0046 116.5896 118.8719 122.5324 117.8635 118.0738 120.5144 118.8699 105.6603 109.6949 107.3048 114.8345 111.1939 107.9014 111.7741 107.5721 110.8377 100.8728 113.2836 111.9938 115.2137 109.1981 109.8811 101.8102 109.5731 110.9199 108.4598 104.942 111.9144 115.4014 106.2372 109.9988 105.7313 108.8256 110.3577 110.0214 111.0291 110.7377 107.3858 108.0794 112.3791 111.3523 107.9664 109.6894 123.422 120.201 116.3522 110.8786 107.9224 111.3484 108.9984 107.847 109.8249 123.2543 122.7301 114.0152 122.8443 115.2984 121.8128 106.6153 111.1123 112.2017 109.3229 108.7536 108.7634 109.6258 109.1701 110.0366 110.1966 108.5593 109.2412 123.5881 110.1646 126.2367 120.1458 120.5887 119.2527 122.3047 119.5186 118.1746 124.5021 115.004 120.4877 120.1703 126.7108 113.1173 124.086 112.6731 123.2346 105.438 110.3892 110.1961 110.6766 110.6136 109.4738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 21 21 21 18 18 18 28 28 28 19 19 19 30 30 30 20 20 23 23 23 22 22 22 33 33 33 23 23 54 54 54 55 55 55 36 36 35 35 35 26 26 26 27 27 27 21 21 27 27 21 21 26 26 34 34 49 49 26 26 49 49 51 51 52 52 56 56 57 57 1 1 1 22 22 22 37 37 37 1 1 1 19 19 19 37 37 37 2 2 2 18 18 18 38 38 38 3 3 3 19 19 19 39 39 39 4 4 18 18 41 41 4 4 4 5 5 5 42 42 42 7 7 7 23 23 23 43 43 43 14 14 44 44 8 8 25 25 48 48 27 27 50 50 29 29 53 53 5 5 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 7 7 7 8 8 8 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 18 18 18 21 21 21 19 19 19 28 28 28 20 20 20 30 30 22 22 22 23 23 23 23 23 23 33 33 25 25 25 29 29 29 35 35 36 36 36 21 21 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 34 34 34 34 24 24 24 24 30 30 30 30 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 32 32 34 34 34 34 33 33 33 33 35 35 35 35 19 22 37 14 20 40 18 20 38 45 46 47 19 21 39 10 17 18 24 41 5 25 42 4 25 42 32 35 23 29 43 25 32 48 13 33 58 59 60 1 20 40 1 20 40 9 15 9 15 31 44 31 44 9 14 9 14 11 31 11 31 6 22 6 22 3 10 3 10 2 20 38 2 20 38 2 20 38 4 24 41 4 24 41 4 24 41 3 21 39 3 21 39 3 21 39 1 14 40 1 14 40 1 14 40 6 16 6 16 6 16 7 29 43 7 29 43 7 29 43 8 32 48 8 32 48 8 32 48 34 50 34 50 33 53 33 53 33 53 11 15 11 15 5 35 5 35 12 13 12 13 -7.4464 116.8615 -126.1713 -141.3038 -17.4458 101.8222 -84.4353 165.7146 42.9721 -176.7958 -57.7588 64.2467 -76.5993 169.6037 47.7355 -0.2078 178.6696 -171.4318 70.4151 -51.2888 96.026 -143.738 -22.5597 165.855 47.7191 -72.7495 -16.3116 162.7794 -22.0349 -141.3462 98.0488 -38.572 -159.3708 80.7511 1.5422 -177.5673 179.2466 -61.1867 59.8564 -142.5777 100.0715 -22.1115 34.9542 -82.3965 155.4204 -0.3928 179.8032 -177.9135 2.2825 -179.41 -1.7982 -1.9755 175.6362 179.0052 -1.1897 -0.3336 179.4715 -179.8724 -0.2977 -0.5425 179.0321 -1.2348 -179.424 -171.2151 10.5957 171.7613 -9.3981 10.0417 -171.1177 -85.3614 28.7033 148.5592 153.6139 -92.3214 27.5344 30.7448 144.8095 -95.3347 47.081 164.4327 -72.6214 165.8695 -76.7787 46.1671 -69.5111 47.8406 170.7864 -38.7883 79.2316 -163.2843 -155.9849 -37.965 79.5191 83.2393 -158.7408 -41.2567 157.2281 -83.463 36.6844 34.976 154.2849 -85.5676 -81.5329 37.776 157.9235 29.6057 -152.143 -85.8052 92.4461 151.0779 -30.6708 62.3151 -179.022 -59.8343 -179.9675 -61.3046 57.8831 -60.5183 58.1446 177.3323 42.5938 162.7689 -77.6335 -77.9035 42.2716 161.8693 164.1482 -75.6767 43.9209 0.3048 178.9935 -177.1542 1.5346 107.153 -72.307 -13.2966 167.2434 -132.4798 48.0602 -179.6833 0.7754 1.6105 -177.9308 -1.2994 179.6566 178.1675 -0.8764 -4.3715 176.5103 174.7592 -4.3591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00176 0.00224 0.00255 0.00268 0.00328 0.00338 0.00384 0.00436 0.00456 0.00473 0.00542 0.00600 0.00697 0.00702 0.00768 0.00884 0.00893 0.01037 0.01049 0.01151 0.01247 0.01378 0.01536 0.01702 0.01769 0.01862 0.01872 0.01910 0.02283 0.02395 0.02584 0.02883 0.03002 0.03818 0.04017 0.04078 0.04099 0.04492 0.04721 0.04897 0.05022 0.05204 0.05214 0.05340 0.05566 0.05659 0.05902 0.06118 0.06424 0.06518 0.06546 0.06588 0.07009 0.07317 0.07578 0.07753 0.08006 0.08149 0.08270 0.08287 0.08571 0.08714 0.08740 0.08810 0.09956 0.10157 0.10615 0.10681 0.10797 0.10867 0.11355 0.11524 0.11738 0.12425 0.12635 0.12757 0.12896 0.13337 0.14980 0.15351 0.16059 0.16841 0.17318 0.18065 0.18280 0.18486 0.18594 0.18824 0.18890 0.19127 0.19590 0.19637 0.19710 0.19996 0.20538 0.20799 0.20892 0.21190 0.21313 0.21486 0.21880 0.22137 0.22719 0.23080 0.23185 0.23613 0.23825 0.24283 0.24516 0.24662 0.25264 0.25405 0.26363 0.26805 0.28083 0.28605 0.29654 0.29902 0.29999 0.30837 0.31296 0.31892 0.32042 0.32144 0.32407 0.32710 0.32803 0.33224 0.33620 0.33765 0.34047 0.34111 0.34313 0.34438 0.34452 0.34540 0.34620 0.35087 0.35892 0.36100 0.36735 0.36931 0.36966 0.37282 0.37495 0.37595 0.38100 0.38280 0.38619 0.39143 0.41145 0.41300 0.42674 0.42987 0.45036 0.46209 0.46486 0.46983 0.47060 0.48003 0.48133 0.48811 0.48957 0.49651 0.51458 0.52424 0.54448 0.55295 0.56324 0.79103 0.80608 0.82653 0.83733 0.84970 Angle between quadratic step and forces= 78.42 degrees. 1 2 0.00014049 0.00000010 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 A100 A101 A102 A103 A104 A105 A106 A107 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 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-0.00001 -0.00002 0.00004 -0.00000 -0.00004 0.00002 -0.00002 -0.00008 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00006 0.00008 0.00006 0.00008 0.00007 0.00008 -0.00000 0.00002 -0.00000 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00007 -0.00006 -0.00009 2.72465 2.67640 2.66820 2.69270 2.67972 2.58709 2.68335 2.63406 2.71597 2.58783 2.33192 2.67810 1.85192 2.69821 1.84093 2.31218 2.30788 2.31900 2.53426 2.73077 2.30026 2.77659 2.64514 2.60738 2.60916 2.65645 1.91555 2.54068 1.91071 1.90717 2.55258 1.90359 1.90502 2.92044 2.92415 2.06746 2.90940 2.06832 2.90012 2.06685 2.06359 2.92330 2.07287 2.88382 2.07617 2.91170 2.07750 2.55377 2.04496 2.06198 2.07457 2.07455 2.83752 2.08036 2.73918 2.04165 2.53637 2.04603 2.82850 2.05668 2.06292 2.06282 1.94222 1.99245 2.01606 2.03814 1.99913 1.90517 1.81031 2.01249 2.05094 2.11197 2.11945 2.24105 2.00721 2.03487 2.07469 2.13856 2.05709 2.06065 2.10325 2.07457 1.84412 1.91455 1.87281 2.00423 1.94071 1.88322 1.95084 1.87746 1.93449 1.76055 1.97718 1.95467 2.01086 1.90585 1.91778 1.77692 1.91243 1.93592 1.89302 1.83159 1.95327 2.01415 1.85416 1.91982 1.84535 1.89937 1.92611 1.92022 1.93782 1.93275 1.87423 1.88634 1.96139 1.94346 1.88437 1.91444 2.15413 2.09791 2.03071 1.93520 1.88361 1.94339 1.90237 1.88228 1.91680 2.15118 2.14205 1.98994 2.14404 2.01235 2.12602 1.86079 1.93927 1.95829 1.90804 1.89811 1.89828 1.91334 1.90537 1.92051 1.92329 1.89472 1.90661 2.15704 1.92273 2.20323 2.09694 2.10466 2.08136 2.13463 2.08598 2.06254 2.17296 2.00720 2.10291 2.09737 2.21152 1.97426 2.16572 1.96652 2.15084 1.84024 1.92665 1.92329 1.93165 1.93060 1.91068 -0.13003 2.03955 -2.20218 -2.46620 -0.30443 1.77717 -1.47374 2.89222 0.74996 -3.08568 -1.00809 1.12130 -1.33667 2.96039 0.83340 -0.00371 3.11819 -2.99200 1.22904 -0.89511 1.67593 -2.50875 -0.39378 2.89482 0.83296 -1.26961 -0.28479 2.84092 -0.38458 -2.46696 1.71127 -0.67307 -2.78140 1.40952 0.02698 -3.09910 3.12811 -1.06827 1.04433 -2.48846 1.74653 -0.38593 0.61002 -1.43818 2.71254 -0.00682 3.13810 -3.10510 0.03983 -3.13128 -0.03136 -0.03451 3.06541 3.12420 -0.02070 -0.00591 3.13238 -3.13941 -0.00526 -0.00946 3.12469 -0.02170 -3.13170 -2.98802 0.18517 2.99721 -0.16472 0.17588 -2.98605 -1.48975 0.50102 2.59291 2.68114 -1.61127 0.48062 0.53668 2.52745 -1.66384 0.82179 2.86996 -1.26741 2.89505 -1.33997 0.80585 -1.21311 0.83506 2.98087 -0.67699 1.38283 -2.84986 -2.72246 -0.66263 1.38786 1.45279 -2.77058 -0.72008 2.74413 -1.45667 0.64025 0.61043 2.69282 -1.49344 -1.42305 0.65934 2.75626 0.51664 -2.65547 -1.49765 1.61343 2.63674 -0.53536 1.08757 -3.12455 -1.04434 -3.14107 -1.07000 1.01021 -1.05629 1.01478 3.09499 0.74337 2.84081 -1.35501 -1.35972 0.73772 2.82509 2.86489 -1.32085 0.76651 0.00534 3.12405 -3.09191 0.02679 1.87024 -1.26191 -0.23201 2.91903 -2.31214 0.83889 -3.13607 0.01355 0.02811 -3.10546 -0.02267 3.13563 3.10960 -0.01528 -0.07634 3.08061 3.05006 -0.07617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000804 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.560461e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 25 25 27 27 28 28 28 29 29 31 31 32 32 33 36 36 36 18 21 19 28 20 30 22 23 23 33 24 25 54 29 55 26 30 34 35 36 35 21 26 27 26 34 49 24 51 52 30 56 57 19 22 37 20 38 21 39 40 24 41 25 42 29 43 31 44 45 46 47 32 48 34 50 33 53 35 58 59 60 1.4418 1.4163 1.4119 1.4249 1.418 1.369 1.42 1.3939 1.4372 1.3694 1.234 1.4172 0.98 1.4278 0.9742 1.2236 1.2213 1.2272 1.3411 1.4451 1.2172 1.4693 1.3997 1.3798 1.3807 1.4057 1.0137 1.3445 1.0111 1.0092 1.3508 1.0073 1.0081 1.5454 1.5474 1.0941 1.5396 1.0945 1.5347 1.0937 1.092 1.5469 1.0969 1.5261 1.0987 1.5408 1.0994 1.3514 1.0821 1.0912 1.0978 1.0978 1.5016 1.1009 1.4495 1.0804 1.3422 1.0827 1.4968 1.0883 1.0916 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 18 19 20 22 23 25 29 35 21 21 26 26 26 34 24 24 51 30 30 56 1 1 1 19 19 22 2 2 2 18 18 20 3 3 3 19 19 21 1 1 1 14 14 20 4 4 4 18 18 24 4 4 4 5 5 25 6 6 16 7 7 7 23 23 29 9 9 14 14 14 31 2 2 2 45 45 46 8 8 8 25 25 32 3 3 10 27 27 34 29 29 33 5 5 32 11 11 15 12 12 13 12 12 12 58 58 59 1 2 3 4 5 7 8 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 21 28 30 23 33 54 55 36 26 27 27 34 49 49 51 52 52 56 57 57 19 22 37 22 37 37 18 20 38 20 38 38 19 21 39 21 39 39 14 20 40 20 40 40 18 24 41 24 41 41 5 25 42 25 42 42 16 22 22 23 29 43 29 43 43 14 15 15 31 44 44 45 46 47 46 47 47 25 32 48 32 48 48 10 17 17 34 50 50 33 53 53 32 35 35 15 31 31 13 33 33 58 59 60 59 60 60 111.2818 114.1589 115.512 116.7766 114.5435 109.1574 103.7232 115.3067 117.5112 121.0058 121.4356 128.4028 115.0046 116.5896 118.8719 122.5324 117.8635 118.0738 120.5144 118.8699 105.6603 109.6949 107.3048 114.8345 111.1939 107.9014 111.7741 107.5721 110.8377 100.8728 113.2836 111.9938 115.2137 109.1981 109.8811 101.8102 109.5731 110.9199 108.4598 104.942 111.9144 115.4014 106.2372 109.9988 105.7313 108.8256 110.3577 110.0214 111.0291 110.7377 107.3858 108.0794 112.3791 111.3523 107.9664 109.6894 123.422 120.201 116.3522 110.8786 107.9224 111.3484 108.9984 107.847 109.8249 123.2543 122.7301 114.0152 122.8443 115.2984 121.8128 106.6153 111.1123 112.2017 109.3229 108.7536 108.7634 109.6258 109.1701 110.0366 110.1966 108.5593 109.2412 123.5881 110.1646 126.2367 120.1458 120.5887 119.2527 122.3047 119.5186 118.1746 124.5021 115.004 120.4877 120.1703 126.7108 113.1173 124.086 112.6731 123.2346 105.438 110.3892 110.1961 110.6766 110.6136 109.4738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 21 21 21 18 18 18 28 28 28 19 19 19 30 30 30 20 20 23 23 23 22 22 22 33 33 33 23 23 54 54 54 55 55 55 36 36 35 35 35 26 26 26 27 27 27 21 21 27 27 21 21 26 26 34 34 49 49 26 26 49 49 51 51 52 52 56 56 57 57 1 1 1 22 22 22 37 37 37 1 1 1 19 19 19 37 37 37 2 2 2 18 18 18 38 38 38 3 3 3 19 19 19 39 39 39 4 4 18 18 41 41 4 4 4 5 5 5 42 42 42 7 7 7 23 23 23 43 43 43 14 14 44 44 8 8 25 25 48 48 27 27 50 50 29 29 53 53 5 5 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 7 7 7 8 8 8 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 18 18 18 21 21 21 19 19 19 28 28 28 20 20 20 30 30 22 22 22 23 23 23 23 23 23 33 33 25 25 25 29 29 29 35 35 36 36 36 21 21 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 34 34 34 34 24 24 24 24 30 30 30 30 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 32 32 34 34 34 34 33 33 33 33 35 35 35 19 22 37 14 20 40 18 20 38 45 46 47 19 21 39 10 17 18 24 41 5 25 42 4 25 42 32 35 23 29 43 25 32 48 13 33 58 59 60 1 20 40 1 20 40 9 15 9 15 31 44 31 44 9 14 9 14 11 31 11 31 6 22 6 22 3 10 3 10 2 20 38 2 20 38 2 20 38 4 24 41 4 24 41 4 24 41 3 21 39 3 21 39 3 21 39 1 14 40 1 14 40 1 14 40 6 16 6 16 6 16 7 29 43 7 29 43 7 29 43 8 32 48 8 32 48 8 32 48 34 50 34 50 33 53 33 53 33 53 11 15 11 15 5 35 5 35 12 13 12 -7.4464 116.8615 -126.1713 -141.3038 -17.4458 101.8222 -84.4353 165.7146 42.9721 -176.7958 -57.7588 64.2467 -76.5993 169.6037 47.7355 -0.2078 178.6696 -171.4318 70.4151 -51.2888 96.026 -143.738 -22.5597 165.855 47.7191 -72.7495 -16.3116 162.7794 -22.0349 -141.3462 98.0488 -38.572 -159.3708 80.7511 1.5422 -177.5673 179.2466 -61.1867 59.8564 -142.5777 100.0715 -22.1115 34.9542 -82.3965 155.4204 -0.3928 179.8032 -177.9135 2.2825 -179.41 -1.7982 -1.9755 175.6362 179.0052 -1.1897 -0.3336 179.4715 -179.8724 -0.2977 -0.5425 179.0321 -1.2348 -179.424 -171.2151 10.5957 171.7613 -9.3981 10.0417 -171.1177 -85.3614 28.7033 148.5592 153.6139 -92.3214 27.5344 30.7448 144.8095 -95.3347 47.081 164.4327 -72.6214 165.8695 -76.7787 46.1671 -69.5111 47.8406 170.7864 -38.7883 79.2316 -163.2843 -155.9849 -37.965 79.5191 83.2393 -158.7408 -41.2567 157.2281 -83.463 36.6844 34.976 154.2849 -85.5676 -81.5329 37.776 157.9235 29.6057 -152.143 -85.8052 92.4461 151.0779 -30.6708 62.3151 -179.022 -59.8343 -179.9675 -61.3046 57.8831 -60.5183 58.1446 177.3323 42.5938 162.7689 -77.6335 -77.9035 42.2716 161.8693 164.1482 -75.6767 43.9209 0.3048 178.9935 -177.1542 1.5346 107.153 -72.307 -13.2966 167.2434 -132.4798 48.0602 -179.6833 0.7754 1.6105 -177.9308 -1.2994 179.6566 178.1675 -0.8764 -4.3715 176.5103 174.7592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 60 60 60 1.00e+00 60 T 0.1268191 0.0853402 0.0595925 1 -1935.47286426 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 7.09D-14 1.00D-09 XBig12= 2.46D+02 8.26D+00. AX will form 96 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 7.09D-14 1.00D-09 XBig12= 5.88D+01 1.36D+00. 180 vectors produced by pass 2 Test12= 7.09D-14 1.00D-09 XBig12= 4.62D-01 5.91D-02. 180 vectors produced by pass 3 Test12= 7.09D-14 1.00D-09 XBig12= 2.14D-03 3.51D-03. 180 vectors produced by pass 4 Test12= 7.09D-14 1.00D-09 XBig12= 4.61D-06 1.53D-04. 149 vectors produced by pass 5 Test12= 7.09D-14 1.00D-09 XBig12= 5.53D-09 4.09D-06. 29 vectors produced by pass 6 Test12= 7.09D-14 1.00D-09 XBig12= 5.36D-12 1.33D-07. 3 vectors produced by pass 7 Test12= 7.09D-14 1.00D-09 XBig12= 5.09D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1081 with 183 vectors. Isotropic polarizability for W= 0.000000 331.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.60233 0.61067 0.61508 0.62249 0.62892 0.63105 0.63417 0.63906 0.64416 0.64834 0.64943 0.65555 0.66184 0.66781 0.67059 0.67795 0.67908 0.68771 0.68836 0.69622 0.70556 0.71344 0.72035 0.72140 0.72787 0.73475 0.74417 0.75403 0.75939 0.76670 0.77090 0.77825 0.78069 0.79286 0.79621 0.80364 0.80625 0.80915 0.81760 0.82029 0.82612 0.82936 0.83043 0.83498 0.83613 0.84053 0.84484 0.84809 0.85079 0.85280 0.85879 0.86295 0.86575 0.86895 0.87227 0.88030 0.88220 0.89004 0.89906 0.90758 0.91585 0.92531 0.92985 0.93488 0.93709 0.94878 0.95336 0.95830 0.96424 0.97070 0.97447 0.97871 0.98587 0.99122 0.99394 1.00098 1.00528 1.01994 1.02468 1.03624 1.04112 1.04392 1.04799 1.05306 1.05729 1.06656 1.07851 1.08182 1.08772 1.09795 1.10695 1.11370 1.12099 1.12440 1.12981 1.14162 1.15146 1.15425 1.16564 1.18000 1.18718 1.20180 1.20905 1.20954 1.21786 1.22225 1.23098 1.24177 1.25608 1.25862 1.26892 1.27749 1.28378 1.30176 1.30827 1.31734 1.32064 1.32334 1.32969 1.33655 1.34610 1.35194 1.36049 1.36607 1.36922 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2.22662 2.23895 2.24420 2.25799 2.27115 2.27211 2.28617 2.29215 2.29551 2.30728 2.31393 2.32220 2.32693 2.33120 2.33439 2.35888 2.36157 2.38614 2.38851 2.39501 2.39749 2.40228 2.40367 2.41072 2.42454 2.42946 2.43622 2.44812 2.45153 2.46055 2.47471 2.48693 2.49018 2.50224 2.50746 2.51096 2.52012 2.52567 2.53213 2.54482 2.55649 2.56303 2.56514 2.56868 2.57154 2.57559 2.57801 2.58514 2.58847 2.60397 2.60785 2.61979 2.62289 2.62571 2.63654 2.63821 2.64042 2.65242 2.65621 2.66814 2.67871 2.68592 2.69097 2.69583 2.70032 2.70949 2.72329 2.72804 2.73977 2.74051 2.74802 2.75272 2.76635 2.76764 2.77630 2.78432 2.79875 2.80712 2.81447 2.81906 2.82749 2.83685 2.83882 2.84227 2.84933 2.85469 2.86269 2.86438 2.87742 2.89354 2.89858 2.90362 2.90819 2.91910 2.92819 2.93674 2.94941 2.95667 2.95976 2.96376 2.97237 2.98853 2.99234 3.01508 3.01748 3.02595 3.05110 3.05434 3.06568 3.08319 3.08627 3.10558 3.13051 3.14646 3.15445 3.16090 3.17819 3.19780 3.20578 3.23535 3.26326 3.29538 3.31317 3.33182 3.35039 3.36519 3.37329 3.37614 3.38180 3.39608 3.41144 3.41846 3.43396 3.44161 3.44875 3.45876 3.46597 3.48101 3.49251 3.52959 3.56803 3.58075 3.60255 3.76183 3.90353 3.95224 3.97742 3.98570 4.00119 4.01685 4.05013 4.06740 4.09354 4.14136 4.18781 4.21084 4.22174 4.24432 4.26019 4.30564 4.35096 4.36946 4.40365 4.41545 4.44176 4.45270 4.46871 4.50030 4.50228 4.52858 4.58552 4.61571 4.66841 4.68303 4.68889 4.75029 4.77848 4.82286 4.86806 4.90361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O O O O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.545185 -0.512945 -0.502534 -0.527788 -0.551103 -0.554411 -0.609339 -0.580678 -0.545854 -0.552026 -0.557876 -0.468813 -0.519227 -0.539986 -0.613747 -0.588316 -0.631864 0.168707 0.123233 0.158547 0.336598 0.094080 0.393612 0.584447 0.144682 0.804031 0.170830 -0.085200 0.120454 0.785424 -0.219909 -0.112173 0.305884 0.608964 0.608983 -0.096375 0.139441 0.123321 0.144503 0.154430 0.140336 0.122232 0.114436 0.171956 0.133880 0.118679 0.115430 0.111838 0.303544 0.130589 0.314290 0.316440 0.132341 0.347166 0.325526 0.308951 0.309629 0.141565 0.143313 0.143036 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 O O O O O O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.545185 -0.512945 -0.502534 -0.527788 -0.551103 -0.554411 -0.262172 -0.255152 -0.545854 -0.552026 -0.557876 -0.468813 -0.519227 -0.539986 -0.310202 0.042414 -0.013283 0.308149 0.246554 0.303049 0.491028 0.234416 0.515845 0.584447 0.259118 0.804031 0.342785 0.282788 0.232292 0.785424 -0.089320 0.020168 0.305884 0.608964 0.608983 0.331539 0.00000 363.444 -0.124 375.450 9.000 27.868 254.460 413.855 0.871 414.580 -0.123 29.227 304.191 -3.5546 0.0003 0.0008 0.0009 3.7891 5.7856 16.1071 24.7571 28.0175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0557 24.7056 27.9670 29.7423 32.2795 41.7264 45.9854 51.3674 53.5611 60.4760 70.3167 79.7558 86.4702 95.0741 99.0314 115.1700 127.6322 132.9303 135.5486 146.7869 149.1249 163.7246 166.8198 176.0388 183.9004 207.2527 213.5384 227.7062 246.9236 255.2396 261.5823 278.8402 295.4958 308.1570 316.0252 323.4881 339.0879 376.7617 387.9090 397.8131 401.7273 404.5229 410.3099 422.0816 432.8992 447.5770 468.2787 481.7587 514.9134 521.8815 524.9490 530.2604 546.3352 551.8947 577.9332 591.4160 604.6910 608.7953 630.0992 643.8547 662.3003 665.1526 678.2598 703.0336 719.3809 729.5368 739.2161 751.0122 764.6743 767.2833 780.6815 788.0847 812.9305 817.5642 861.5257 865.8295 878.7866 883.4946 916.1883 935.9410 952.3144 963.1688 980.0633 984.2932 995.0657 1016.4807 1020.9513 1031.7897 1048.3068 1069.2310 1083.2582 1093.2853 1099.8873 1101.5496 1107.2097 1112.1203 1115.6188 1123.0278 1137.4032 1149.0377 1151.4947 1164.8246 1174.8536 1180.7014 1182.3740 1204.5097 1213.5591 1214.5880 1226.2421 1248.1470 1258.8986 1266.2131 1286.4657 1288.1706 1299.6724 1303.9529 1313.0053 1331.6253 1341.1444 1349.0519 1355.9297 1361.1176 1366.8002 1388.4175 1392.9628 1407.5478 1408.7191 1416.1743 1419.9322 1423.0067 1433.7934 1440.8250 1448.1293 1469.8623 1480.1536 1482.3539 1487.6572 1488.8512 1496.5998 1501.1337 1513.3718 1611.2918 1628.6173 1675.2229 1711.0195 1745.8420 1755.4438 1782.2483 1783.5882 1800.9453 2998.0713 3013.1566 3026.2077 3039.1947 3050.9547 3071.7655 3074.2328 3088.8876 3091.4004 3098.0343 3118.8451 3147.5831 3156.9104 3190.9820 3238.1292 3254.6912 3271.6453 3560.8329 3587.9045 3608.3990 3618.1081 3691.4306 3717.7636 3751.4096 7.1435 7.8279 6.8659 7.5855 8.1282 5.5128 5.9357 7.5071 5.9652 6.0083 5.1815 8.0621 4.9820 4.9743 3.0211 5.3564 3.2554 3.8712 1.4825 6.3276 4.9290 6.3680 8.2433 2.7120 2.2549 1.2210 6.2224 4.3655 4.5432 7.6955 6.0317 5.4056 6.2003 5.6675 5.6324 4.8315 5.3350 4.5993 4.1820 4.1230 6.2832 1.2765 5.6263 5.2030 3.9787 4.1411 1.5877 3.1659 2.9350 1.8162 1.5521 2.4712 2.5794 5.3854 4.1758 1.8085 2.8010 3.4431 4.3587 4.7653 1.6936 2.0324 4.8389 4.9685 5.4839 2.9266 4.8040 9.1347 9.2790 5.7868 8.2015 5.3334 4.8134 1.8051 3.3389 2.1815 3.1458 2.7780 3.8059 5.0241 4.4813 2.6437 2.8781 3.8197 1.3281 3.8380 5.7232 3.3867 2.8031 4.5370 4.5997 3.4607 4.1488 3.8945 2.0443 2.2392 4.2891 4.1389 2.7182 2.8315 4.0689 3.9261 1.2744 3.0059 1.4456 2.7645 1.5866 1.8849 2.0876 1.3433 1.6196 1.4778 1.5425 1.6592 1.8542 1.4796 1.3464 1.3026 1.4142 1.5702 1.7449 1.3319 1.6093 2.9746 1.3050 1.7099 1.5462 1.4893 2.0027 1.6310 1.4685 1.5540 1.6688 1.5468 1.3016 2.6660 1.1089 1.0475 1.0536 1.0848 1.0649 1.2490 1.2811 6.1828 8.5042 8.4579 7.6572 11.8485 11.9432 10.3173 1.0831 1.0347 1.0836 1.0852 1.0855 1.1050 1.0297 1.0851 1.0869 1.0858 1.0860 1.1000 1.1080 1.1073 1.0912 1.0906 1.0964 1.0682 1.0474 1.0779 1.0461 1.0645 1.1053 1.1062 0.0011 0.0028 0.0032 0.0040 0.0050 0.0057 0.0074 0.0117 0.0101 0.0129 0.0151 0.0302 0.0219 0.0265 0.0175 0.0419 0.0312 0.0403 0.0160 0.0803 0.0646 0.1006 0.1352 0.0495 0.0449 0.0309 0.1672 0.1334 0.1632 0.2954 0.2432 0.2476 0.3190 0.3171 0.3314 0.2979 0.3614 0.3847 0.3708 0.3844 0.5974 0.1231 0.5581 0.5461 0.4393 0.4888 0.2051 0.4329 0.4585 0.2914 0.2520 0.4094 0.4536 0.9665 0.8218 0.3727 0.6034 0.7519 1.0196 1.1639 0.4377 0.5298 1.3116 1.4468 1.6721 0.9177 1.5467 3.0355 3.1967 2.0073 2.9450 1.9517 1.8742 0.7109 1.4601 0.9635 1.4314 1.2776 1.8823 2.5930 2.3945 1.4450 1.6288 2.1803 0.7748 2.3364 3.5148 2.1243 1.8150 3.0561 3.1801 2.4371 2.9571 2.7843 1.4766 1.6317 3.1452 3.0755 2.0718 2.2026 3.1787 3.1385 1.0364 2.4689 1.1908 2.3632 1.3767 1.6383 1.8495 1.2330 1.5123 1.3960 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