Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 23-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (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(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 337.2200031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3302,.8975,-3.1248;1.3875,-2.0198,.5907;2.6136,-5.3473,2.6318;.8599,-4.1568,2.0211;4.8953,-3.6848,-.4843;5.7373,-.4294,-4.0664;6.9801,-.0984,-6.6453;6.1847,-4.3184,-.6984;7.4618,-3.4969,-.4137;7.0797,-4.6416,.5206;4.4601,-2.5682,-1.1789;4.0899,-4.2832,.4414;3.2155,-1.9445,-.8647;4.9055,-.8619,-2.9846;6.9315,-1.1932,-4.4276;5.2249,-2.0278,-2.2405;7.8274,-.7049,-5.602;5.3515,.6821,-4.9284;6.2763,1.0762,-6.1087;2.8132,-.7791,-1.5977;2.8473,-3.7435,.8186;2.4468,-2.5453,.1781;3.6908,-.233,-2.5797;8.6503,-1.8627,-6.2201;1.474,-.1349,-1.3829;2.0725,-4.403,1.825;7.6037,.2424,-7.3631;6.2706,-.7796,-6.8746;5.7548,-4.8696,-1.5348;8.3057,-3.6922,-1.0754;7.2995,-2.494,-.0189;6.6818,-4.3437,1.4906;7.688,-5.5419,.4342;4.4465,-5.211,.8887;7.5499,-1.1272,-3.5324;6.5267,-2.1557,-4.7405;6.1402,-2.5557,-2.5084;8.5092,.0653,-5.2412;4.4196,.3398,-5.3784;5.3483,1.5363,-4.2513;7.0558,1.7247,-5.7087;5.6375,1.4278,-6.919;9.0809,-2.4685,-5.4228;7.9992,-2.4827,-6.8362;9.45,-1.4515,-6.8362;1.2824,-.0428,-.3138;1.4694,.8549,-1.8394;.6979,-.7492,-1.8394; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=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=2,25=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 1/7=10,18=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** 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 21 24 24 24 25 25 25 23 22 26 26 8 11 12 14 15 18 17 19 27 28 9 10 29 10 30 31 32 33 13 16 21 34 20 22 16 23 17 35 36 37 24 38 19 39 40 41 42 23 25 22 26 43 44 45 46 47 48 1.3058 1.2524 1.3548 1.2528 1.4525 1.3852 1.3652 1.4315 1.4629 1.4585 1.4746 1.4707 1.01 1.01 1.545 1.5464 1.09 1.5262 1.09 1.09 1.09 1.09 1.4272 1.4156 1.4063 1.09 1.4343 1.428 1.4195 1.4265 1.5558 1.09 1.09 1.09 1.5491 1.09 1.5503 1.09 1.09 1.09 1.09 1.4258 1.5015 1.4164 1.4311 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 14 14 15 17 17 17 19 19 27 5 5 5 9 10 8 8 10 10 30 8 8 9 9 32 5 5 13 5 5 21 11 11 20 6 6 16 6 6 6 17 17 35 11 11 14 7 7 7 15 15 24 6 6 6 19 19 39 7 7 7 18 18 41 13 13 23 12 12 22 2 2 13 1 1 14 17 17 17 43 43 44 20 20 20 46 46 47 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 11 12 12 15 18 18 19 27 28 27 28 28 9 10 29 29 29 30 31 30 31 31 32 33 32 33 33 13 16 16 21 34 34 20 22 22 16 23 23 17 35 36 35 36 36 14 37 37 15 24 38 24 38 38 19 39 40 39 40 40 18 41 42 41 42 42 23 25 25 22 26 26 13 21 21 14 20 20 43 44 45 44 45 45 46 47 48 47 48 48 4 21 21 123.8224 115.6227 120.5329 120.2109 121.5444 117.8997 110.2 106.6686 106.6693 106.5771 106.5772 119.9996 118.3403 119.2587 89.0601 137.4114 136.6705 115.6512 115.6516 115.5372 115.5374 120.0005 115.6683 115.6679 115.5454 115.5459 120.0003 121.0549 120.9357 117.9974 122.3408 117.2828 120.3764 119.1546 116.5116 124.3336 120.8961 125.1768 113.8879 119.5096 103.2226 103.2231 105.9182 105.9178 120.0003 125.808 116.9393 117.2526 109.4094 109.2871 107.6404 111.8709 109.3958 109.1414 119.0721 103.3461 103.3462 105.9912 105.9907 119.9996 111.1135 105.4716 105.4718 107.3622 107.3624 119.9998 119.3765 121.7104 118.896 116.9507 119.3468 123.6944 121.2925 116.4284 122.2671 119.8907 116.6874 123.4199 109.471 109.4712 109.4709 109.4717 109.4709 109.4716 109.4713 109.4708 109.4711 109.4712 109.4716 109.4713 115.4885 121.587 122.9241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 15 15 18 18 14 14 14 18 18 18 14 14 14 15 15 15 19 19 19 27 27 27 28 28 28 17 17 17 27 27 27 28 28 28 5 5 29 29 5 5 29 29 30 30 31 31 5 5 16 16 5 5 13 13 5 5 34 34 11 11 22 22 11 11 20 20 6 6 23 23 6 6 16 16 6 6 6 35 35 35 36 36 36 7 7 7 15 15 15 38 38 38 6 6 6 39 39 39 40 40 40 13 13 25 25 13 13 13 23 23 23 12 12 26 26 12 12 22 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 16 16 16 16 23 23 23 23 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 9 10 29 9 10 29 13 16 13 16 21 34 21 34 16 23 16 23 17 35 36 17 35 36 19 39 40 19 39 40 15 24 38 15 24 38 15 24 38 18 41 42 18 41 42 18 41 42 30 31 30 31 32 33 32 33 32 33 32 33 20 22 20 22 14 37 14 37 22 26 22 26 23 25 23 25 2 21 2 21 11 37 11 37 1 20 1 20 7 24 38 7 24 38 7 24 38 43 44 45 43 44 45 43 44 45 7 41 42 7 41 42 7 41 42 1 14 1 14 46 47 48 46 47 48 2 13 2 13 3 4 3 4 62.2237 130.7954 -83.645 -119.4761 -50.9044 94.6551 -176.1482 5.1392 5.6312 -173.0814 176.0451 -3.9547 -5.5944 174.4059 0.3884 -177.1893 173.5018 -4.0758 -179.7258 -62.5503 63.0988 6.914 124.0894 -110.2615 -178.244 -61.1247 64.6372 -4.9772 112.1421 -122.096 62.034 -175.1634 -56.7507 177.3431 -59.8543 58.5585 -53.2757 69.5269 -172.0603 -60.9688 55.0581 -176.996 -176.3357 -60.3088 67.6371 54.3989 170.4258 -61.6282 -144.9341 2.8378 -20.9313 126.8407 -1.3287 146.4983 -125.8341 21.9929 147.4091 -0.0137 0.0134 -147.4094 179.1473 -1.015 -2.1033 177.7344 -177.3742 2.6258 3.8749 -176.1251 0.859 -178.1467 -179.1412 1.853 -2.894 175.5821 177.2819 -4.242 174.9315 -3.762 -5.2402 176.0663 -178.1763 1.8237 -0.3416 179.6584 -6.8362 172.6271 175.4371 -5.0996 -34.9391 -156.1907 82.7506 -150.7074 88.0411 -33.0176 80.8296 -40.422 -161.4807 -165.8897 -45.8893 74.111 -44.5674 75.433 -164.5667 76.6385 -163.3611 -43.3608 31.5799 -83.2759 146.4361 -84.1458 160.9984 30.7104 147.3054 32.4496 -97.8384 -173.691 6.8298 7.7897 -171.6896 45.8664 165.8662 -74.134 -135.6503 -15.6505 104.3493 -174.8739 3.8794 4.0845 -177.1623 14.9387 -164.8657 -163.9961 16.1996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 49 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00236 0.00253 0.00485 0.00598 0.00759 0.00807 0.00906 0.01063 0.01349 0.01489 0.01619 0.01709 0.01722 0.01782 0.01810 0.01852 0.01905 0.01920 0.02013 0.02058 0.02102 0.02464 0.02488 0.02633 0.02768 0.02799 0.02881 0.02924 0.03247 0.03746 0.03894 0.04264 0.04518 0.04593 0.04836 0.05096 0.05344 0.05399 0.05679 0.05708 0.05986 0.06309 0.07001 0.07303 0.07377 0.07850 0.08608 0.08914 0.09012 0.09069 0.09199 0.09574 0.10234 0.10715 0.10982 0.12155 0.13861 0.14351 0.15090 0.15576 0.15765 0.15927 0.15997 0.16030 0.16062 0.16083 0.16116 0.16323 0.17190 0.17355 0.20382 0.20984 0.21761 0.23239 0.23381 0.24050 0.24608 0.24733 0.24890 0.24996 0.25296 0.25524 0.25652 0.26377 0.27381 0.27589 0.27829 0.28501 0.28765 0.30004 0.32292 0.33304 0.33570 0.33810 0.34097 0.34447 0.34688 0.34757 0.34784 0.34801 0.34809 0.34811 0.34812 0.34813 0.34817 0.34819 0.34824 0.34831 0.34840 0.34872 0.34920 0.34969 0.35018 0.35530 0.35752 0.36092 0.37394 0.37708 0.38064 0.39706 0.40236 0.40508 0.41556 0.43032 0.43604 0.45341 0.45887 0.46150 0.47240 0.48678 0.52606 0.54413 0.55500 0.64675 0.66350 0.80724 0.83339 -8.61678669e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 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Displacement|RMS Displacement| 0.000000 0.000000 0.000056 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.422814e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 21 24 24 24 25 25 25 23 22 26 26 8 11 12 14 15 18 17 19 27 28 9 10 29 10 30 31 32 33 13 16 21 34 20 22 16 23 17 35 36 37 24 38 19 39 40 41 42 23 25 22 26 43 44 45 46 47 48 1.3655 1.2436 1.2647 1.2564 1.4513 1.3969 1.3658 1.4129 1.4597 1.4691 1.5236 1.5101 1.0245 1.0262 1.5096 1.5046 1.0881 1.5066 1.0853 1.0851 1.0847 1.0848 1.4199 1.4085 1.3635 1.0822 1.4287 1.4921 1.3891 1.4107 1.5311 1.0919 1.104 1.0793 1.5225 1.0926 1.5201 1.1026 1.0882 1.0905 1.0902 1.3834 1.5119 1.46 1.5421 1.0926 1.094 1.0933 1.0924 1.0902 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 14 14 15 17 17 17 19 19 27 5 5 5 9 10 8 8 10 10 30 8 8 9 9 32 5 5 13 5 5 21 11 11 20 6 6 16 6 6 6 17 17 35 11 11 14 7 7 7 15 15 24 6 6 6 19 19 39 7 7 7 18 18 41 13 13 23 12 12 22 2 2 13 1 1 14 17 17 17 43 43 44 20 20 20 46 46 47 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 11 12 12 15 18 18 19 27 28 27 28 28 9 10 29 29 29 30 31 30 31 31 32 33 32 33 33 13 16 16 21 34 34 20 22 22 16 23 23 17 35 36 35 36 36 14 37 37 15 24 38 24 38 38 19 39 40 39 40 40 18 41 42 41 42 42 23 25 25 22 26 26 13 21 21 14 20 20 43 44 45 44 45 45 46 47 48 47 48 48 4 21 21 120.7462 119.3458 119.5168 117.4046 116.6995 111.8077 112.8303 109.462 109.5649 109.4913 109.4479 105.8026 119.8086 119.348 113.5751 117.0587 117.0542 117.6027 117.0509 119.2278 117.1181 114.9894 118.0699 117.0368 117.2406 119.0688 114.6308 119.4134 119.261 121.3141 125.3043 115.9101 118.7792 118.1873 120.4735 121.3389 123.3294 119.5521 117.0646 110.7408 109.2178 112.6917 106.9198 109.574 107.4787 120.7929 119.283 119.9126 108.588 109.9241 104.5797 113.3931 109.1142 110.8471 110.0925 111.207 109.8474 110.1282 107.6657 107.8067 109.7027 106.6377 107.5265 111.2417 111.7653 109.768 118.159 123.9738 117.8667 118.874 116.3056 124.82 121.1067 123.5505 115.3302 116.675 118.8621 124.4626 108.8808 111.7222 111.344 108.1149 107.7881 108.8604 111.1313 110.1687 110.8965 108.9948 106.0242 109.5238 127.127 115.4542 117.3619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 15 15 18 18 14 14 14 18 18 18 14 14 14 15 15 15 19 19 19 27 27 27 28 28 28 17 17 17 27 27 27 28 28 28 5 5 29 29 5 5 29 29 30 30 31 31 5 5 16 16 5 5 13 13 5 5 34 34 11 11 22 22 11 11 20 20 6 6 23 23 6 6 16 16 6 6 6 35 35 35 36 36 36 7 7 7 15 15 15 38 38 38 6 6 6 39 39 39 40 40 40 13 13 25 25 13 13 13 23 23 23 12 12 26 26 12 12 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 16 16 16 16 23 23 23 23 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 9 10 29 9 10 29 13 16 13 16 21 34 21 34 16 23 16 23 17 35 36 17 35 36 19 39 40 19 39 40 15 24 38 15 24 38 15 24 38 18 41 42 18 41 42 18 41 42 30 31 30 31 32 33 32 33 32 33 32 33 20 22 20 22 14 37 14 37 22 26 22 26 23 25 23 25 2 21 2 21 11 37 11 37 1 20 1 20 7 24 38 7 24 38 7 24 38 43 44 45 43 44 45 43 44 45 7 41 42 7 41 42 7 41 42 1 14 1 14 46 47 48 46 47 48 2 13 2 13 3 4 3 72.1056 142.2633 -73.181 -115.1084 -44.9507 99.605 179.3386 0.5578 6.5648 -172.216 -178.2531 2.6851 -5.3773 175.5609 -15.026 162.2241 121.7887 -60.9612 -160.1199 -42.6315 76.7434 61.0669 178.5554 -62.0698 160.1365 -77.5213 41.7398 -60.737 61.6052 -179.1337 53.7539 178.3271 -62.6338 175.9439 -59.483 59.5562 -68.4545 56.1187 175.1578 -54.3979 66.1768 -176.1422 -176.5713 -55.9967 61.6843 67.8763 -171.549 -53.8681 -141.7778 1.5681 2.3418 145.6877 -2.5037 140.859 -145.8615 -2.4989 144.8471 -0.4883 -1.2939 -146.6294 -179.28 0.9203 -0.5249 179.6754 179.6432 0.8744 0.8863 -177.8825 -3.7022 176.5074 175.3349 -4.4555 -0.66 179.6057 179.1379 -0.5964 169.4626 -9.2895 -10.3306 170.9172 177.2773 -3.9616 -0.0364 178.7247 1.136 -178.6607 178.5559 -1.2407 -55.8684 -178.3626 57.5615 -174.7559 62.7499 -61.326 69.0532 -53.4409 -177.5169 175.9312 -64.7298 57.227 -62.3181 57.021 178.9777 60.8096 -179.8514 -57.8946 56.0876 -61.6544 175.258 -66.8895 175.3685 52.2809 175.8174 58.0754 -65.0122 -178.2015 1.591 1.5492 -178.6583 67.0158 -172.0734 -50.6518 -112.7192 8.1916 129.6132 -168.1548 10.5632 11.6163 -169.6657 22.7349 -154.7188 -157.0415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.2200031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3302,.8975,-3.1248;1.3875,-2.0198,.5907;2.6136,-5.3473,2.6318;.8599,-4.1568,2.0211;4.8953,-3.6848,-.4843;5.7373,-.4294,-4.0664;6.9801,-.0984,-6.6453;6.1847,-4.3184,-.6984;7.4618,-3.4969,-.4137;7.0797,-4.6416,.5206;4.4601,-2.5682,-1.1789;4.0899,-4.2832,.4414;3.2155,-1.9445,-.8647;4.9055,-.8619,-2.9846;6.9315,-1.1932,-4.4276;5.2249,-2.0278,-2.2405;7.8274,-.7049,-5.602;5.3515,.6821,-4.9284;6.2763,1.0762,-6.1087;2.8132,-.7791,-1.5977;2.8473,-3.7435,.8186;2.4468,-2.5453,.1781;3.6908,-.233,-2.5797;8.6503,-1.8627,-6.2201;1.474,-.1349,-1.3829;2.0725,-4.403,1.825;7.6037,.2424,-7.3631;6.2706,-.7796,-6.8746;5.7548,-4.8696,-1.5348;8.3057,-3.6922,-1.0754;7.2995,-2.494,-.0189;6.6818,-4.3437,1.4906;7.688,-5.5419,.4342;4.4465,-5.211,.8887;7.5499,-1.1272,-3.5324;6.5267,-2.1557,-4.7405;6.1402,-2.5557,-2.5084;8.5092,.0653,-5.2412;4.4196,.3398,-5.3784;5.3483,1.5363,-4.2513;7.0558,1.7247,-5.7087;5.6375,1.4278,-6.919;9.0809,-2.4685,-5.4228;7.9992,-2.4827,-6.8362;9.45,-1.4515,-6.8362;1.2824,-.0428,-.3138;1.4694,.8549,-1.8394;.6979,-.7492,-1.8394; 0.000000 5.107881 0.000000 8.523491 4.091641 0.000000 7.624275 2.625088 2.205877 0.000000 5.515398 4.029019 4.204778 4.773368 0.000000 2.905431 6.568093 8.877471 8.645319 4.913070 0.000000 5.167982 9.345090 11.518797 11.359411 7.427457 2.881830 0.000000 6.421963 5.473449 4.990104 5.981276 1.452489 5.164145 7.335373 0.000000 6.612985 6.331575 6.017009 7.067548 2.574356 5.072091 7.114438 1.544997 0.000000 7.617671 6.267351 4.990079 6.416599 2.587766 6.370641 8.485328 1.546366 1.526175 0.000000 4.132124 3.588013 5.065050 5.072099 1.385170 3.813565 6.506297 2.503638 3.233925 3.748213 0.000000 6.335195 3.528224 2.847740 3.597906 1.365154 6.155168 8.722831 2.385021 3.566385 3.012160 2.388241 0.000000 3.632939 2.337870 4.915984 4.332602 2.448525 4.348123 7.141188 3.805168 4.543657 4.911723 1.427214 2.817807 0.000000 2.365702 5.147851 7.544257 7.230568 3.771029 1.431544 4.276456 4.337166 4.481975 5.594616 2.523962 4.910000 2.919271 0.000000 4.363254 7.523521 9.259336 9.339904 5.089540 1.462882 2.473779 4.922543 4.658238 6.033003 4.307195 6.428797 5.202638 2.509354 0.000000 3.595742 4.768872 6.448059 6.461287 2.436924 2.480198 5.119178 2.923399 3.240239 4.230295 1.415584 3.683434 2.436727 1.419548 2.896935 0.000000 5.378609 9.030645 10.794975 10.889231 6.608184 2.608172 1.474582 6.308867 5.903166 7.317281 5.862953 7.955882 6.726730 3.925984 1.555778 4.452287 0.000000 2.717591 7.312699 10.050221 9.585754 6.247258 1.458516 2.491837 6.602468 6.503862 7.811504 5.041604 7.421643 5.289199 2.522147 2.502810 3.818958 2.916765 0.000000 4.197013 8.852594 11.448706 11.082249 7.497209 2.593879 1.470744 7.640810 7.399461 8.791240 6.393957 8.741115 6.781787 3.923669 2.899297 5.069821 2.415615 1.550320 0.000000 2.326018 2.891611 6.228742 5.321699 3.744096 3.842838 6.580684 4.970184 5.513498 6.132617 2.467556 4.250501 1.434338 2.511580 5.014026 2.790875 6.417382 4.435319 5.981989 0.000000 6.109187 2.270197 2.432011 2.359407 2.428069 6.572569 9.277781 3.710812 4.782640 4.336891 2.823591 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-0.52351 -0.51728 -0.51163 -0.49808 -0.49431 -0.48525 -0.47940 -0.46871 -0.46664 -0.45310 -0.44389 -0.43221 -0.42830 -0.42047 -0.41782 -0.41187 -0.40801 -0.40297 -0.40082 -0.39781 -0.39316 -0.38690 -0.38409 -0.38099 -0.37725 -0.37369 -0.36735 -0.36577 -0.35555 -0.34888 -0.34849 -0.33935 -0.31136 -0.30413 -0.28297 -0.25243 -0.22912 -0.22339 -0.20881 -0.20471 -0.19701 -0.18784 -0.03686 -0.01154 0.01574 0.03117 0.06809 0.07283 0.08045 0.09229 0.09279 0.09497 0.10364 0.11064 0.11380 0.12047 0.12775 0.13396 0.13746 0.14277 0.14469 0.15103 0.15260 0.15716 0.16160 0.16318 0.17106 0.17503 0.17744 0.17862 0.18309 0.19402 0.19746 0.20296 0.21381 0.22211 0.22400 0.22999 0.23144 0.23921 0.25052 0.25216 0.25510 0.26725 0.28560 0.29610 0.30405 0.31342 0.32469 0.35672 0.37056 0.38408 0.38857 0.40924 0.44772 0.44962 0.46273 0.47041 0.47313 0.48035 0.48490 0.49295 0.49943 0.50477 0.50618 0.51351 0.52127 0.52570 0.53619 0.54151 0.54514 0.55078 0.56315 0.56496 0.57046 0.57264 0.58005 0.59208 0.60152 0.60508 0.60742 0.61758 0.62085 0.63295 0.63879 0.64036 0.64677 0.65095 0.65409 0.66056 0.66098 0.67860 0.69153 0.70011 0.70721 0.71479 0.71677 0.71801 0.72297 0.72730 0.74793 0.75470 0.75827 0.76160 0.77349 0.78974 0.79404 0.80067 0.80406 0.80579 0.81704 0.82454 0.83831 0.84356 0.84797 0.85064 0.85502 0.85966 0.86762 0.86942 0.87275 0.87663 0.88318 0.89033 0.89407 0.90250 0.90506 0.91451 0.91764 0.92662 0.92884 0.93602 0.94073 0.94233 0.95441 0.96429 0.96948 0.98212 0.99144 1.00238 1.00884 1.01654 1.03944 1.04432 1.06364 1.07614 1.07917 1.09927 1.11002 1.12803 1.13438 1.15367 1.15822 1.16748 1.18337 1.18571 1.20254 1.20576 1.21969 1.22217 1.23305 1.24161 1.26583 1.27382 1.28676 1.28902 1.30151 1.30509 1.31716 1.33406 1.34570 1.35115 1.37618 1.39011 1.40062 1.41637 1.41832 1.42348 1.43687 1.44562 1.45811 1.47648 1.49547 1.49865 1.50942 1.51582 1.51749 1.54713 1.55774 1.57027 1.59074 1.59769 1.60480 1.61053 1.63732 1.65090 1.67892 1.69100 1.69346 1.70771 1.71994 1.72010 1.72706 1.72913 1.74450 1.74877 1.75004 1.76126 1.77376 1.78245 1.78458 1.79384 1.80520 1.80721 1.81490 1.82250 1.82656 1.83653 1.84490 1.84567 1.85538 1.86402 1.87100 1.87262 1.88734 1.89199 1.89656 1.91600 1.92013 1.92304 1.93047 1.93892 1.94567 1.95469 1.96281 1.97801 1.98181 1.98706 1.99680 2.00520 2.01874 2.02387 2.04579 2.04862 2.05409 2.05668 2.06070 2.06351 2.07231 2.08123 2.08339 2.09939 2.10348 2.10882 2.11333 2.11725 2.12324 2.13111 2.13311 2.14381 2.15948 2.16703 2.17271 2.19123 2.19408 2.20269 2.21221 2.21864 2.23094 2.24661 2.25047 2.25382 2.27029 2.27860 2.28285 2.29182 2.29636 2.30592 2.31019 2.31797 2.33438 2.34620 2.35080 2.35905 2.36571 2.38062 2.38693 2.40590 2.40756 2.42124 2.44010 2.45375 2.45780 2.46483 2.47359 2.48548 2.49672 2.50510 2.51263 2.52271 2.53457 2.54464 2.54987 2.55794 2.57837 2.58192 2.59916 2.60698 2.61654 2.63649 2.64057 2.65161 2.66277 2.67129 2.67898 2.69276 2.70038 2.70754 2.72035 2.72727 2.73122 2.74661 2.75498 2.75921 2.76564 2.77933 2.78999 2.79617 2.80140 2.80782 2.81718 2.82941 2.83621 2.84972 2.85263 2.87200 2.87538 2.88332 2.89169 2.89924 2.91632 2.92809 2.93290 2.94523 2.95482 2.95989 2.96684 2.97687 3.00778 3.02994 3.06307 3.07689 3.10969 3.13219 3.15035 3.15946 3.20360 3.21507 3.22360 3.24670 3.25909 3.26471 3.26739 3.29287 3.32322 3.33390 3.34599 3.35472 3.38695 3.41414 3.43963 3.45327 3.46276 3.47318 3.47492 3.48868 3.49989 3.53381 3.57814 3.62192 3.64382 3.90592 4.01242 4.08629 4.11819 4.13480 4.14831 4.17796 4.22379 4.26497 4.33318 4.36553 4.37981 4.41222 4.43176 4.47060 4.48841 4.52240 4.54388 4.55760 4.62341 4.64928 4.66467 4.70758 4.74657 4.92434 5.75230 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 F O O O 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 -0.308029 -0.592045 -0.668771 -0.651912 -0.552849 -0.538137 -0.482483 0.029782 -0.223243 -0.248127 0.294988 0.098522 -0.012462 0.252562 -0.032271 -0.178186 -0.001914 -0.069346 -0.089435 -0.003285 -0.087109 0.339883 0.279218 -0.341507 -0.338565 0.462290 0.376181 0.364615 0.145604 0.134952 0.139313 0.140707 0.137294 0.130672 0.163584 0.131999 0.127969 0.182226 0.135836 0.166446 0.187740 0.185551 0.157742 0.145265 0.146718 0.130813 0.102424 0.128781 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 31.6477 15.0155 -44.3781 56.5372 128.3729 -213.6602 25.0398 -5.1906 -246.1666 64.2548 148.4554 -193.5777 45.1223 -5.1906 -246.1666 64.2548 80.5308 1203.9376 -634.8550 -675.2093 105.0013 -1420.9620 693.9437 411.7941 -32.3344 170.5820 -7053.4526 -8460.0961 -536.6539 2315.4681 -6858.2108 3977.6451 1434.5133 -4148.2745 514.5743 -4257.0385 4756.5385 -3234.0243 766.9958 988.8197 1394.3642 0 -1227.0434049 4.061E-9 1.509E-6 110.3729687,-143.9202694,33.5473007,-3.8590861,-183.0188446,47.7718719 C01 [X(C19H22F1N3O3)] 12.451177 5.9075632 -17.4596869 -0.000002151 -0.000001598 -0.000000855 -0.000001687 -0.000003030 -0.000001481 0.000000884 -0.000002013 -0.000000765 -0.000000100 -0.000003743 -0.000001578 0.000000790 -0.000000287 -0.000000068 -0.000000518 0.000000200 0.000000031 -0.000000031 0.000001372 0.000000606 0.000001861 0.000000614 0.000000436 0.000001355 0.000001896 0.000000948 0.000002040 0.000001474 0.000000758 0.000000115 -0.000000784 -0.000000177 0.000000905 -0.000000971 -0.000000300 -0.000000742 -0.000001665 -0.000000714 -0.000000511 -0.000000399 -0.000000182 0.000000174 0.000001370 0.000000652 0.000000273 -0.000000017 -0.000000099 -0.000000312 0.000002082 0.000000909 -0.000000149 -0.000000512 -0.000000239 -0.000000615 0.000000112 -0.000000006 -0.000001563 -0.000001975 -0.000000946 0.000000196 -0.000002114 -0.000000773 -0.000000957 -0.000002032 -0.000001080 -0.000001412 -0.000001260 -0.000000709 0.000000343 0.000003303 0.000001480 -0.000002445 -0.000002834 -0.000001395 0.000000603 -0.000002527 -0.000001275 -0.000000371 0.000001791 0.000000732 0.000000961 0.000001231 0.000000603 0.000002710 0.000000363 0.000000331 0.000001857 0.000002485 0.000001219 0.000000322 0.000002074 0.000000906 0.000001483 0.000001335 0.000000693 0.000003039 0.000001728 0.000000978 0.000001582 -0.000000701 -0.000000250 -0.000000162 0.000001887 0.000000827 0.000001216 0.000001292 0.000000642 0.000000988 0.000000613 0.000000335 -0.000001368 0.000002212 0.000000869 0.000000900 -0.000000719 -0.000000252 -0.000000654 -0.000001369 -0.000000641 -0.000001668 0.000000257 0.000000010 -0.000000285 -0.000000362 -0.000000185 0.000000066 0.000003852 0.000001686 0.000001398 0.000003199 0.000001512 0.000000007 0.000003776 0.000001657 -0.000003357 -0.000002726 -0.000001457 -0.000002904 -0.000003106 -0.000001582 -0.000002104 -0.000003774 -0.000001807 337.2200031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5637,.9349,-3.2393;1.7527,-1.3844,.9747;2.659,-5.1281,2.672;.8358,-3.9008,2.1565;4.7689,-3.7141,-.5299;5.6499,-.5542,-4.1518;7.082,-.0103,-6.5621;5.8661,-4.5514,-.9785;7.2904,-4.0939,-.7764;6.7382,-5.2327,.0408;4.4487,-2.534,-1.2055;3.9527,-4.1593,.4706;3.3605,-1.7434,-.7505;4.9011,-1.0032,-3.0409;6.9612,-1.1585,-4.3666;5.1967,-2.166,-2.3408;7.8291,-.2674,-5.2594;4.9177,-.3763,-5.413;5.6941,.5425,-6.3424;3.0463,-.5499,-1.4702;2.8705,-3.4905,.9611;2.5762,-2.1548,.4503;3.828,-.2217,-2.5634;9.1997,-.8605,-5.5556;1.9127,.3822,-1.1067;2.0441,-4.2236,2.037;7.621,.6398,-7.1422;7.0215,-.8815,-7.1012;5.648,-5.1027,-1.8909;8.0035,-4.3058,-1.5666;7.437,-3.1463,-.2686;6.5418,-5.0412,1.0903;7.0583,-6.245,-.1818;4.2142,-5.116,.9036;7.4773,-1.2473,-3.4086;6.8975,-2.1701,-4.804;5.9953,-2.8089,-2.678;7.9236,.7182,-4.7974;4.731,-1.3448,-5.9058;3.9537,.0892,-5.218;5.8184,1.5336,-5.9049;5.2162,.6276,-7.3186;9.7479,-.9701,-4.6168;9.1218,-1.8473,-6.0213;9.7836,-.2065,-6.2089;2.1005,.8765,-.1508;1.7871,1.1406,-1.8797;.9801,-.1695,-.9822; Gaussian 16 GINC-ART ANDREA 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 0 337.2200031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;5;6;7;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5637,.9349,-3.2393;1.7527,-1.3844,.9747;2.659,-5.1281,2.672;.8358,-3.9008,2.1565;4.7689,-3.7141,-.5299;5.6499,-.5542,-4.1518;7.082,-.0103,-6.5621;5.8661,-4.5514,-.9785;7.2904,-4.0939,-.7764;6.7382,-5.2327,.0408;4.4487,-2.534,-1.2055;3.9527,-4.1593,.4706;3.3605,-1.7434,-.7505;4.9011,-1.0032,-3.0409;6.9612,-1.1585,-4.3666;5.1967,-2.166,-2.3408;7.8291,-.2674,-5.2594;4.9177,-.3763,-5.413;5.6941,.5425,-6.3424;3.0463,-.5499,-1.4702;2.8705,-3.4905,.9611;2.5762,-2.1548,.4503;3.828,-.2217,-2.5634;9.1997,-.8605,-5.5556;1.9127,.3822,-1.1067;2.0441,-4.2236,2.037;7.621,.6398,-7.1422;7.0215,-.8815,-7.1012;5.6479,-5.1027,-1.8909;8.0035,-4.3058,-1.5666;7.437,-3.1463,-.2686;6.5418,-5.0412,1.0903;7.0583,-6.245,-.1818;4.2142,-5.116,.9036;7.4773,-1.2473,-3.4086;6.8975,-2.1701,-4.804;5.9953,-2.8089,-2.678;7.9236,.7182,-4.7974;4.731,-1.3448,-5.9058;3.9537,.0892,-5.218;5.8184,1.5336,-5.9049;5.2162,.6276,-7.3186;9.7479,-.9701,-4.6168;9.1218,-1.8473,-6.0213;9.7836,-.2065,-6.2089;2.1005,.8765,-.1508;1.7871,1.1406,-1.8797;.9801,-.1695,-.9822; 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 21 24 24 24 25 25 25 23 22 26 26 8 11 12 14 15 18 17 19 27 28 9 10 29 10 30 31 32 33 13 16 21 34 20 22 16 23 17 35 36 37 24 38 19 39 40 41 42 23 25 22 26 43 44 45 46 47 48 1.3655 1.2436 1.2647 1.2564 1.4513 1.3969 1.3658 1.4129 1.4597 1.4691 1.5236 1.5101 1.0245 1.0262 1.5096 1.5046 1.0881 1.5066 1.0853 1.0851 1.0847 1.0848 1.4199 1.4085 1.3635 1.0822 1.4287 1.4921 1.3891 1.4107 1.5311 1.0919 1.104 1.0793 1.5225 1.0926 1.5201 1.1026 1.0882 1.0905 1.0902 1.3834 1.5119 1.46 1.5421 1.0926 1.094 1.0933 1.0924 1.0902 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 14 14 15 17 17 17 19 19 27 5 5 5 9 10 8 8 10 10 30 8 8 9 9 32 5 5 13 5 5 21 11 11 20 6 6 16 6 6 6 17 17 35 11 11 14 7 7 7 15 15 24 6 6 6 19 19 39 7 7 7 18 18 41 13 13 23 12 12 22 2 2 13 1 1 14 17 17 17 43 43 44 20 20 20 46 46 47 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 11 12 12 15 18 18 19 27 28 27 28 28 9 10 29 29 29 30 31 30 31 31 32 33 32 33 33 13 16 16 21 34 34 20 22 22 16 23 23 17 35 36 35 36 36 14 37 37 15 24 38 24 38 38 19 39 40 39 40 40 18 41 42 41 42 42 23 25 25 22 26 26 13 21 21 14 20 20 43 44 45 44 45 45 46 47 48 47 48 48 4 21 21 120.7462 119.3458 119.5168 117.4046 116.6995 111.8077 112.8303 109.462 109.5649 109.4913 109.4479 105.8026 119.8086 119.348 113.5751 117.0587 117.0542 117.6027 117.0509 119.2278 117.1181 114.9894 118.0699 117.0368 117.2406 119.0688 114.6308 119.4134 119.261 121.3141 125.3043 115.9101 118.7792 118.1873 120.4735 121.3389 123.3294 119.5521 117.0646 110.7408 109.2178 112.6917 106.9198 109.574 107.4787 120.7929 119.283 119.9126 108.588 109.9241 104.5797 113.3931 109.1142 110.8471 110.0925 111.207 109.8474 110.1282 107.6657 107.8067 109.7027 106.6377 107.5265 111.2417 111.7653 109.768 118.159 123.9738 117.8667 118.874 116.3056 124.82 121.1067 123.5505 115.3302 116.675 118.8621 124.4626 108.8808 111.7222 111.344 108.1149 107.7881 108.8604 111.1313 110.1687 110.8965 108.9948 106.0242 109.5238 127.127 115.4542 117.3619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 15 15 18 18 14 14 14 18 18 18 14 14 14 15 15 15 19 19 19 27 27 27 28 28 28 17 17 17 27 27 27 28 28 28 5 5 29 29 5 5 29 29 30 30 31 31 5 5 16 16 5 5 13 13 5 5 34 34 11 11 22 22 11 11 20 20 6 6 23 23 6 6 16 16 6 6 6 35 35 35 36 36 36 7 7 7 15 15 15 38 38 38 6 6 6 39 39 39 40 40 40 13 13 25 25 13 13 13 23 23 23 12 12 26 26 12 12 22 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 16 16 16 16 23 23 23 23 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 9 10 29 9 10 29 13 16 13 16 21 34 21 34 16 23 16 23 17 35 36 17 35 36 19 39 40 19 39 40 15 24 38 15 24 38 15 24 38 18 41 42 18 41 42 18 41 42 30 31 30 31 32 33 32 33 32 33 32 33 20 22 20 22 14 37 14 37 22 26 22 26 23 25 23 25 2 21 2 21 11 37 11 37 1 20 1 20 7 24 38 7 24 38 7 24 38 43 44 45 43 44 45 43 44 45 7 41 42 7 41 42 7 41 42 1 14 1 14 46 47 48 46 47 48 2 13 2 13 3 4 3 4 72.1056 142.2633 -73.181 -115.1084 -44.9507 99.605 179.3386 0.5578 6.5648 -172.216 -178.2531 2.6851 -5.3773 175.5609 -15.026 162.2241 121.7887 -60.9612 -160.1199 -42.6315 76.7434 61.0669 178.5554 -62.0698 160.1365 -77.5213 41.7398 -60.737 61.6052 -179.1337 53.7539 178.3271 -62.6338 175.9439 -59.483 59.5562 -68.4545 56.1187 175.1578 -54.3979 66.1768 -176.1422 -176.5713 -55.9967 61.6843 67.8763 -171.549 -53.8681 -141.7778 1.5681 2.3418 145.6877 -2.5037 140.859 -145.8615 -2.4989 144.8471 -0.4883 -1.2939 -146.6294 -179.28 0.9203 -0.5249 179.6754 179.6432 0.8744 0.8863 -177.8825 -3.7022 176.5074 175.3349 -4.4555 -0.66 179.6057 179.1379 -0.5964 169.4626 -9.2895 -10.3306 170.9172 177.2773 -3.9616 -0.0364 178.7247 1.136 -178.6607 178.5559 -1.2407 -55.8684 -178.3626 57.5615 -174.7559 62.7499 -61.326 69.0532 -53.4409 -177.5169 175.9312 -64.7298 57.227 -62.3181 57.021 178.9777 60.8096 -179.8514 -57.8946 56.0876 -61.6544 175.258 -66.8895 175.3685 52.2809 175.8174 58.0754 -65.0122 -178.2015 1.591 1.5492 -178.6583 67.0158 -172.0734 -50.6518 -112.7192 8.1916 129.6132 -168.1548 10.5632 11.6163 -169.6657 22.7349 -154.7188 -157.0415 25.5047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00213 0.00225 0.00458 0.00512 0.00564 0.00662 0.00782 0.00890 0.00917 0.01342 0.01453 0.01531 0.01584 0.01637 0.01712 0.01785 0.01813 0.01862 0.01899 0.02014 0.02264 0.02448 0.02549 0.02600 0.02660 0.02934 0.03272 0.03499 0.03573 0.03700 0.03823 0.03987 0.04170 0.04388 0.04449 0.04494 0.04591 0.04655 0.04683 0.04778 0.05517 0.05843 0.05849 0.05907 0.06119 0.06124 0.06399 0.07241 0.07605 0.07631 0.07760 0.08490 0.08842 0.08871 0.09276 0.11008 0.11601 0.11953 0.12251 0.12286 0.12294 0.12819 0.14376 0.14775 0.15713 0.15990 0.16095 0.16168 0.16893 0.17699 0.17774 0.18491 0.18765 0.18982 0.19388 0.19621 0.20242 0.20519 0.20870 0.20922 0.22257 0.23308 0.23703 0.23871 0.24491 0.24976 0.25425 0.25847 0.26254 0.26838 0.27367 0.27692 0.28301 0.29355 0.30087 0.30736 0.30951 0.31648 0.32685 0.33320 0.33881 0.34092 0.34118 0.34371 0.34378 0.34533 0.34820 0.34948 0.35019 0.35117 0.35339 0.35446 0.35488 0.35767 0.35892 0.36058 0.36263 0.36335 0.36611 0.37107 0.37346 0.37960 0.38903 0.39674 0.41508 0.42334 0.43155 0.44485 0.47754 0.51129 0.51669 0.51983 0.52881 0.57086 0.58667 0.73135 0.75191 Angle between quadratic step and forces= 79.96 degrees. 1 2 0.00000470 0.00000000 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 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.58036 2.35014 2.38989 2.37416 2.74249 2.63974 2.58093 2.67008 2.75848 2.77619 2.87925 2.85365 1.93602 1.93931 2.85273 2.84325 2.05624 2.84698 2.05088 2.05055 2.04983 2.04997 2.68326 2.66173 2.57668 2.04507 2.69978 2.81973 2.62506 2.66590 2.89339 2.06330 2.08634 2.03955 2.87712 2.06470 2.87257 2.08366 2.05632 2.06080 2.06018 2.61434 2.85705 2.75900 2.91408 2.06471 2.06731 2.06613 2.06429 2.06017 2.06108 2.10742 2.08298 2.08596 2.04910 2.03679 1.95141 1.96926 1.91047 1.91227 1.91098 1.91023 1.84660 2.09106 2.08302 1.98226 2.04306 2.04298 2.05255 2.04292 2.08092 2.04410 2.00694 2.06071 2.04268 2.04624 2.07814 2.00069 2.08416 2.08150 2.11733 2.18697 2.02301 2.07309 2.06276 2.10266 2.11776 2.15250 2.08658 2.04316 1.93279 1.90621 1.96684 1.86610 1.91243 1.87586 2.10823 2.08188 2.09287 1.89522 1.91854 1.82526 1.97908 1.90440 1.93465 1.92148 1.94093 1.91720 1.92210 1.87912 1.88158 1.91467 1.86118 1.87669 1.94153 1.95067 1.91581 2.06226 2.16375 2.05716 2.07474 2.02992 2.17852 2.11371 2.15636 2.01289 2.03636 2.07453 2.17228 1.90033 1.94992 1.94332 1.88696 1.88126 1.89997 1.93961 1.92281 1.93551 1.90232 1.85047 1.91155 2.21878 2.01506 2.04835 1.25848 2.48296 -1.27725 -2.00902 -0.78454 1.73844 3.13005 0.00973 0.11458 -3.00574 -3.11110 0.04686 -0.09385 3.06412 -0.26225 2.83135 2.12561 -1.06397 -2.79462 -0.74406 1.33942 1.06582 3.11638 -1.08332 2.79491 -1.35300 0.72850 -1.06006 1.07521 -3.12647 0.93818 3.11239 -1.09317 3.07080 -1.03817 1.03945 -1.19476 0.97946 3.05708 -0.94942 1.15500 -3.07426 -3.08175 -0.97733 1.07659 1.18466 -2.99410 -0.94018 -2.47449 0.02737 0.04087 2.54273 -0.04370 2.45845 -2.54576 -0.04361 2.52806 -0.00852 -0.02258 -2.55917 -3.12903 0.01606 -0.00916 3.13593 3.13537 0.01526 0.01547 -3.10464 -0.06462 3.08063 3.06017 -0.07776 -0.01152 3.13471 3.12655 -0.01041 2.95768 -0.16213 -0.18030 2.98307 3.09407 -0.06914 -0.00064 3.11933 0.01983 -3.11822 3.11639 -0.02165 -0.97509 -3.11301 1.00464 -3.05007 1.09519 -1.07034 1.20521 -0.93272 -3.09825 3.07058 -1.12975 0.99880 -1.08766 0.99520 3.12375 1.06133 -3.13900 -1.01045 0.97891 -1.07607 3.05883 -1.16744 3.06076 0.91247 3.06859 1.01361 -1.13468 -3.11020 0.02777 0.02704 -3.11817 1.16965 -3.00325 -0.88404 -1.96732 0.14297 2.26218 -2.93486 0.18436 0.20274 -2.96123 0.39680 -2.70035 -2.74089 0.44514 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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2.03955 2.87712 2.06470 2.87257 2.08366 2.05632 2.06080 2.06018 2.61434 2.85705 2.75900 2.91408 2.06471 2.06731 2.06613 2.06429 2.06017 2.06108 2.10742 2.08298 2.08596 2.04910 2.03679 1.95141 1.96926 1.91047 1.91227 1.91098 1.91023 1.84660 2.09106 2.08302 1.98226 2.04306 2.04298 2.05255 2.04292 2.08092 2.04410 2.00694 2.06071 2.04268 2.04624 2.07814 2.00069 2.08416 2.08150 2.11733 2.18697 2.02301 2.07309 2.06276 2.10266 2.11776 2.15250 2.08658 2.04316 1.93279 1.90621 1.96684 1.86610 1.91243 1.87586 2.10823 2.08188 2.09287 1.89522 1.91854 1.82526 1.97908 1.90440 1.93465 1.92148 1.94093 1.91720 1.92210 1.87912 1.88158 1.91467 1.86118 1.87669 1.94153 1.95067 1.91581 2.06226 2.16375 2.05716 2.07474 2.02992 2.17852 2.11371 2.15636 2.01289 2.03636 2.07454 2.17228 1.90033 1.94992 1.94332 1.88696 1.88126 1.89997 1.93961 1.92281 1.93551 1.90232 1.85047 1.91155 2.21878 2.01506 2.04835 1.25848 2.48296 -1.27725 -2.00902 -0.78454 1.73844 3.13005 0.00973 0.11458 -3.00574 -3.11110 0.04687 -0.09385 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-2.70033 -2.74088 0.44516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000033 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.988506e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 21 24 24 24 25 25 25 23 22 26 26 8 11 12 14 15 18 17 19 27 28 9 10 29 10 30 31 32 33 13 16 21 34 20 22 16 23 17 35 36 37 24 38 19 39 40 41 42 23 25 22 26 43 44 45 46 47 48 1.3655 1.2436 1.2647 1.2564 1.4513 1.3969 1.3658 1.4129 1.4597 1.4691 1.5236 1.5101 1.0245 1.0262 1.5096 1.5046 1.0881 1.5066 1.0853 1.0851 1.0847 1.0848 1.4199 1.4085 1.3635 1.0822 1.4287 1.4921 1.3891 1.4107 1.5311 1.0919 1.104 1.0793 1.5225 1.0926 1.5201 1.1026 1.0882 1.0905 1.0902 1.3834 1.5119 1.46 1.5421 1.0926 1.094 1.0933 1.0924 1.0902 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 14 14 15 17 17 17 19 19 27 5 5 5 9 10 8 8 10 10 30 8 8 9 9 32 5 5 13 5 5 21 11 11 20 6 6 16 6 6 6 17 17 35 11 11 14 7 7 7 15 15 24 6 6 6 19 19 39 7 7 7 18 18 41 13 13 23 12 12 22 2 2 13 1 1 14 17 17 17 43 43 44 20 20 20 46 46 47 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 11 12 12 15 18 18 19 27 28 27 28 28 9 10 29 29 29 30 31 30 31 31 32 33 32 33 33 13 16 16 21 34 34 20 22 22 16 23 23 17 35 36 35 36 36 14 37 37 15 24 38 24 38 38 19 39 40 39 40 40 18 41 42 41 42 42 23 25 25 22 26 26 13 21 21 14 20 20 43 44 45 44 45 45 46 47 48 47 48 48 4 21 21 120.7462 119.3458 119.5168 117.4046 116.6995 111.8077 112.8303 109.462 109.5649 109.4913 109.4479 105.8026 119.8086 119.348 113.5751 117.0587 117.0542 117.6027 117.0509 119.2278 117.1181 114.9894 118.0699 117.0368 117.2406 119.0688 114.6308 119.4134 119.261 121.3141 125.3043 115.9101 118.7792 118.1873 120.4735 121.3389 123.3294 119.5521 117.0646 110.7408 109.2178 112.6917 106.9198 109.574 107.4787 120.7929 119.283 119.9126 108.588 109.9241 104.5797 113.3931 109.1142 110.8471 110.0925 111.207 109.8474 110.1282 107.6657 107.8067 109.7027 106.6377 107.5265 111.2417 111.7653 109.768 118.159 123.9738 117.8667 118.874 116.3056 124.82 121.1067 123.5505 115.3302 116.675 118.8621 124.4626 108.8808 111.7222 111.344 108.1149 107.7881 108.8604 111.1313 110.1687 110.8965 108.9948 106.0242 109.5238 127.127 115.4542 117.3619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 8 8 12 12 8 8 11 11 15 15 18 18 14 14 14 18 18 18 14 14 14 15 15 15 19 19 19 27 27 27 28 28 28 17 17 17 27 27 27 28 28 28 5 5 29 29 5 5 29 29 30 30 31 31 5 5 16 16 5 5 13 13 5 5 34 34 11 11 22 22 11 11 20 20 6 6 23 23 6 6 16 16 6 6 6 35 35 35 36 36 36 7 7 7 15 15 15 38 38 38 6 6 6 39 39 39 40 40 40 13 13 25 25 13 13 13 23 23 23 12 12 26 26 12 12 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 16 16 16 16 23 23 23 23 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 9 10 29 9 10 29 13 16 13 16 21 34 21 34 16 23 16 23 17 35 36 17 35 36 19 39 40 19 39 40 15 24 38 15 24 38 15 24 38 18 41 42 18 41 42 18 41 42 30 31 30 31 32 33 32 33 32 33 32 33 20 22 20 22 14 37 14 37 22 26 22 26 23 25 23 25 2 21 2 21 11 37 11 37 1 20 1 20 7 24 38 7 24 38 7 24 38 43 44 45 43 44 45 43 44 45 7 41 42 7 41 42 7 41 42 1 14 1 14 46 47 48 46 47 48 2 13 2 13 3 4 3 72.1056 142.2633 -73.181 -115.1084 -44.9507 99.605 179.3386 0.5578 6.5648 -172.216 -178.2531 2.6851 -5.3773 175.5609 -15.026 162.2241 121.7887 -60.9612 -160.1199 -42.6315 76.7434 61.0669 178.5554 -62.0698 160.1365 -77.5213 41.7398 -60.737 61.6052 -179.1337 53.7539 178.3271 -62.6338 175.9439 -59.483 59.5562 -68.4545 56.1187 175.1578 -54.3979 66.1768 -176.1422 -176.5713 -55.9967 61.6843 67.8763 -171.549 -53.8681 -141.7778 1.5681 2.3418 145.6877 -2.5037 140.859 -145.8615 -2.4989 144.8471 -0.4883 -1.2939 -146.6294 -179.28 0.9203 -0.5249 179.6754 179.6432 0.8744 0.8863 -177.8825 -3.7022 176.5074 175.3349 -4.4555 -0.66 179.6057 179.1379 -0.5964 169.4626 -9.2895 -10.3306 170.9172 177.2773 -3.9616 -0.0364 178.7247 1.136 -178.6607 178.5559 -1.2407 -55.8684 -178.3626 57.5615 -174.7559 62.7499 -61.326 69.0532 -53.4409 -177.5169 175.9312 -64.7298 57.227 -62.3181 57.021 178.9777 60.8096 -179.8514 -57.8946 56.0876 -61.6544 175.258 -66.8895 175.3685 52.2809 175.8174 58.0754 -65.0122 -178.2015 1.591 1.5492 -178.6583 67.0158 -172.0734 -50.6518 -112.7192 8.1916 129.6132 -168.1548 10.5632 11.6163 -169.6657 22.7349 -154.7188 -157.0415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 48 48 48 1.00e+00 60 F 0.000000 5.139741 0.000000 8.515982 4.209173 0.000000 7.742107 2.927361 2.257401 0.000000 5.514164 4.097395 4.087006 4.766622 0.000000 2.720739 6.492967 8.742430 8.612172 4.886571 0.000000 4.930888 9.332440 11.446587 11.409019 7.446858 2.855982 0.000000 6.364898 5.546595 4.893263 5.962766 1.451263 5.108243 7.299120 0.000000 6.726324 6.408939 5.866105 7.092315 2.561875 5.158878 7.084753 1.509602 0.000000 7.673094 6.366863 4.855297 6.409977 2.551530 6.375804 8.425600 1.504584 1.506557 0.000000 4.117441 3.652838 4.996687 5.120898 1.396888 3.747461 6.480560 2.475937 3.269977 3.752060 0.000000 6.313914 3.576933 2.731067 3.553073 1.365771 6.102717 8.744447 2.431925 3.563607 3.015890 2.386738 0.000000 3.661758 2.385479 4.864378 4.413561 2.432214 4.268942 7.115328 3.770235 4.579271 4.920399 1.419921 2.771011 0.000000 2.363093 5.116910 7.394518 7.206616 3.697448 1.412948 4.259299 4.215990 4.515463 5.546251 2.432475 4.815671 2.857774 0.000000 4.146828 7.463904 9.154756 9.359062 5.104666 1.459725 2.480528 4.918438 4.649198 6.006258 4.265911 6.438511 5.136456 2.454760 0.000000 3.617970 4.844038 6.351544 6.500186 2.420471 2.466365 5.101099 2.827384 3.247732 4.177685 1.408527 3.663933 2.465571 1.389122 2.869261 0.000000 4.870342 8.776961 10.642543 10.821434 6.603962 2.461327 1.523632 6.366522 5.918580 7.344180 5.744511 7.937614 6.517412 3.746552 1.531116 4.364929 0.000000 2.877075 7.199724 9.646139 9.294118 5.916632 1.469097 2.477671 6.164037 6.399051 7.526127 4.751716 7.061020 5.102148 2.453567 2.425357 3.566379 2.917505 0.000000 3.784398 8.531542 11.073667 10.750636 7.263495 2.450163 1.510085 7.399222 7.417839 8.671117 6.115861 8.459019 6.476048 3.730648 2.898671 4.857559 2.527301 1.520099 0.000000 2.366881 2.889179 6.186079 5.409952 3.723354 3.737633 6.519709 4.919870 5.572640 6.151615 2.444110 4.197150 1.428661 2.472422 4.907800 2.827384 6.108488 4.367818 5.651750 0.000000 6.140676 2.384370 2.377756 2.395258 2.424247 6.518299 9.297712 3.723017 4.787349 4.340652 2.845942 1.363518 2.494425 5.130853 7.110333 4.250629 8.583160 7.383602 8.807825 3.819564 0.000000 4.912701 1.243638 3.712578 2.998108 2.863570 5.760974 8.606733 4.313747 5.242980 5.192632 2.528164 2.431744 1.492135 4.349678 6.589682 3.828498 7.984744 6.559246 7.945878 2.546564 1.460000 0.000000 1.365465 4.263463 7.269701 6.690769 4.149292 2.439841 5.159785 5.041017 5.493231 6.353058 2.752465 4.972435 2.412567 1.410731 3.734443 2.388119 4.824874 3.054723 4.283318 1.383449 4.901396 3.792924 0.000000 6.352442 9.918573 11.344042 11.776033 7.282349 3.829596 2.494093 6.759167 6.077932 7.516367 6.655592 8.644523 7.613434 4.982224 2.552142 5.297509 1.522506 4.311660 3.857060 7.392708 9.457445 9.034226 6.181960 0.000000 2.753055 2.734699 6.722957 5.491087 5.026855 4.910809 7.525831 6.323407 7.004568 7.491916 3.865889 5.222485 2.596330 3.819769 6.203872 4.335978 7.257462 5.305605 6.460412 1.511888 4.493375 3.049682 2.480937 8.627714 0.000000 7.533840 3.045368 1.264674 1.256352 3.777987 8.047810 10.820242 4.879337 5.954478 5.199746 4.376091 2.469969 3.956616 6.657196 8.635942 5.773874 10.117081 8.863476 10.307843 5.176949 1.542065 2.660956 6.353036 10.961799 5.577907 0.000000 5.637537 10.218569 12.418072 12.374229 8.415008 3.775377 1.024500 8.247389 7.939783 9.319936 7.441879 9.718097 8.042672 5.188274 3.372337 6.066559 2.100290 3.366092 2.088628 7.383457 10.261073 9.534465 6.007876 2.694486 8.311363 11.790335 0.000000 5.492710 9.655735 11.514351 11.536166 7.501923 3.269138 1.026239 7.231234 7.098932 8.367905 6.641515 8.802982 7.380795 4.582245 2.749208 5.257487 2.102819 2.744282 2.089370 6.900746 9.435972 8.854768 5.587936 2.671006 7.976868 10.929333 1.635665 0.000000 6.528031 6.100039 5.454799 6.401754 2.133851 5.079402 7.057566 1.088116 2.226514 2.221945 2.916526 3.056176 4.221113 4.322769 4.838487 3.005042 6.283673 5.939437 7.189278 5.260588 4.295029 4.858722 5.252473 6.636391 6.682126 5.402682 8.027760 6.844867 0.000000 7.069254 7.352934 6.870679 8.087107 3.447852 5.128017 6.652423 2.230456 1.085279 2.245943 3.988257 4.536555 5.365541 4.765021 4.339571 3.613308 5.474960 6.305297 7.186543 6.220135 5.779431 6.176596 5.925177 5.404879 7.699727 6.964723 7.462650 6.581886 2.507761 0.000000 6.362663 6.079617 5.950151 7.072918 2.740376 4.999162 7.040495 2.224022 1.085103 2.222049 3.191019 3.703085 4.337975 4.325415 4.579475 3.205275 5.774895 6.362686 7.316772 5.240576 4.741702 5.012707 5.181115 6.023634 6.608312 5.963209 7.849453 7.210136 3.108094 1.830374 0.000000 7.957915 6.026705 4.193503 5.915679 2.744030 6.957588 9.173944 2.230767 2.223146 1.084723 3.992175 2.804460 4.938089 6.005344 6.710420 4.674223 8.047667 8.166462 9.334911 6.240730 3.987459 4.946393 6.628846 8.289210 7.461089 4.668385 10.060413 9.199656 3.112905 3.120382 2.497779 0.000000 8.550545 7.287851 5.361536 7.048567 3.430517 7.080209 8.920763 2.219101 2.243789 1.084798 4.650733 3.797415 5.853351 6.348589 6.587492 4.976448 7.880844 8.147910 9.267324 7.084544 5.141153 6.100725 7.237875 7.902930 8.441085 5.843935 9.806286 8.754778 2.492963 2.563551 3.123025 1.825990 0.000000 7.362101 4.470899 2.355024 3.802609 2.080433 6.959039 9.488401 2.567034 3.651054 2.669921 3.342117 1.082207 3.852219 5.739872 7.140287 4.493771 8.634773 7.928345 9.311962 5.277158 2.109781 3.414290 6.010275 9.202520 6.290311 2.605821 10.462802 9.480958 3.140870 4.595370 3.954813 2.336256 3.246809 0.000000 4.484086 7.211332 8.674668 9.062018 4.659062 2.090975 3.410479 4.406636 3.881541 5.322419 3.960028 5.995820 4.925342 2.613749 1.091854 2.680526 2.123566 3.365657 3.871744 4.886489 6.734114 6.303582 3.883745 2.779591 6.238457 8.248152 4.185885 3.738597 4.529220 3.608835 3.669736 5.958907 5.963589 6.649019 0.000000 4.817056 7.776911 9.088763 9.390841 5.018220 2.143157 2.791013 4.622674 4.480747 5.733889 4.367928 6.360003 5.396579 2.907948 1.104042 2.993375 2.166999 2.740087 3.342597 5.345242 7.155174 6.803084 4.270658 2.753273 6.710640 8.635494 3.726398 2.636834 4.318283 4.032975 4.670553 6.566022 6.164022 6.960984 1.770642 0.000000 4.499371 5.776796 6.718027 7.154340 2.633901 2.715737 4.909163 2.437453 2.635231 3.717324 2.153123 3.988592 3.434027 2.142384 2.551201 1.079285 4.060308 3.815624 4.974986 3.906266 4.844762 4.680219 3.376992 4.727110 5.414769 6.312234 5.870750 4.932831 2.449787 2.740145 2.827970 4.413788 4.378047 4.617645 2.273491 2.396268 0.000000 4.634973 8.707369 10.848367 10.951174 6.914360 2.684306 2.086459 6.825432 6.302861 7.760636 5.962716 8.204218 6.577069 3.896664 2.152592 4.667914 1.092591 3.257604 2.718163 6.038748 8.741101 8.024141 4.758968 2.166970 7.061474 10.280982 2.365534 2.946259 6.892705 5.973667 5.973353 8.351369 8.398745 8.960980 2.447727 3.065234 4.544347 0.000000 3.697306 7.497538 9.601307 9.311595 5.874904 2.132125 2.781931 5.987404 6.357579 7.382882 4.856652 7.013190 5.349177 2.890223 2.716183 3.687892 3.343262 1.102624 2.163342 4.810890 7.430963 6.760128 3.639822 4.508558 5.827240 8.865366 3.717484 2.624873 5.575113 6.189089 6.507357 8.117111 7.886193 7.801079 3.713209 2.566856 3.763103 3.959459 0.000000 2.186906 6.735370 9.547154 8.945615 6.091542 2.104243 3.406369 6.570058 6.954114 7.983185 4.819401 7.099941 4.864994 2.613538 3.365500 3.861245 3.892050 1.088157 2.121016 3.908664 7.222750 6.249997 2.675668 5.341997 4.599370 8.653402 4.177949 3.728276 6.394980 7.003492 6.862796 8.533084 8.667387 8.039637 4.180437 3.733888 4.361077 4.041345 1.770225 0.000000 3.542264 8.507305 11.310337 10.924536 7.584847 2.731465 2.100626 7.829404 7.754839 9.054349 6.364493 8.748529 6.583877 3.934402 3.304478 5.174617 2.775497 2.168213 1.090531 5.629608 9.004091 8.031505 4.267147 4.157773 6.293108 10.510225 2.362079 2.951505 7.757719 7.595631 7.502598 9.627278 9.736435 9.651267 4.088669 4.011771 5.413158 2.514568 3.077021 2.456725 0.000000 4.411995 9.209912 11.810114 11.378530 8.070647 3.407803 2.111975 8.212242 8.330347 9.529967 6.924952 9.229362 7.225234 4.588818 3.866367 5.708131 3.445086 2.174451 1.090198 6.348107 9.540093 8.664107 5.025926 4.603351 7.039947 11.005584 2.411313 2.362952 7.904568 8.074126 8.299138 10.227473 10.077642 10.079533 4.890375 4.120293 5.826811 3.700559 2.474227 2.509246 1.783813 0.000000 6.615995 9.765304 10.984938 11.571192 7.001629 4.145249 3.436903 6.413432 5.526876 6.994441 6.493475 8.344860 7.506330 5.096725 2.804260 5.227244 2.142057 4.931253 4.658224 7.415540 9.206760 8.860752 6.310475 1.092599 8.691384 10.686786 3.673246 3.689648 6.427964 4.844915 5.383584 7.708722 7.397824 8.847924 2.586984 3.098414 4.606798 2.492277 5.193415 5.920872 4.834141 5.512562 0.000000 6.809768 10.171643 11.318340 11.821608 7.251726 4.149856 2.797805 6.583449 5.992475 7.341098 6.745501 8.614439 7.809219 5.235448 2.807238 5.390181 2.178919 4.495375 4.190899 7.701167 9.514846 9.209833 6.528696 1.093973 9.005270 10.985285 3.113568 2.551589 6.302802 5.209439 6.133422 8.211684 7.595843 9.095218 3.144935 2.556090 4.677328 3.084747 4.421022 5.577191 4.728305 4.802287 1.770262 0.000000 6.986294 10.839160 12.403735 12.794155 8.348714 4.630338 2.731597 7.847467 7.130222 8.578857 7.675487 9.707670 8.568048 5.874517 3.502294 6.312012 2.173745 4.933463 4.159669 8.244076 10.487334 10.004365 6.982749 1.093347 9.398381 12.001319 2.502752 2.980150 7.727981 6.443866 7.031056 9.336064 8.956375 10.281504 3.774143 3.762889 5.795803 2.511392 5.188127 5.920910 4.340852 4.773672 1.766088 1.779182 0.000000 3.418062 2.549408 6.658437 5.453961 5.323250 5.536524 8.167474 6.657812 7.213285 7.672496 4.272926 5.401487 2.968337 4.441731 6.748385 4.862013 7.760361 6.098900 7.166657 2.160989 4.571609 3.126689 3.164016 9.089982 1.092374 5.549813 8.911343 8.695655 7.166799 7.981581 6.683903 7.502290 8.677356 6.441232 6.635772 7.344771 5.927779 7.451433 6.706240 5.452561 6.882176 7.819618 9.046458 9.548839 9.843934 0.000000 2.246593 3.811080 7.795779 6.527739 5.854941 4.791255 7.161471 7.060376 7.674883 8.295825 4.587098 6.188901 3.473890 3.954878 6.184012 4.771954 7.064775 4.958415 5.961369 2.147303 5.539901 4.112304 2.547288 8.512566 1.090193 6.646869 7.872731 7.664967 7.340640 8.270697 7.272836 8.345204 9.231223 7.265157 6.357515 6.754919 5.826247 6.807912 5.572552 4.116279 5.710377 6.450073 8.678820 8.937480 9.192421 1.776804 0.000000 3.604001 2.429505 6.384342 4.878052 5.207991 5.656924 8.270067 6.563048 7.433929 7.735521 4.203786 5.183218 2.863066 4.506319 6.943015 4.859138 8.075419 5.931159 7.173506 2.156780 4.287081 2.922524 3.257791 9.431589 1.090677 5.165632 9.094041 8.628224 6.852072 8.171787 7.145755 7.678618 8.631165 6.203531 7.018687 7.322831 5.915599 7.972116 6.300131 5.181732 7.109297 7.663461 9.524993 9.720806 10.238171 1.743740 1.781251 0.000000 0.3640124 0.1154252 0.0904904 1 -1227.04340490 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 2.58D+02 6.68D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 6.30D+01 9.97D-01. 144 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 4.07D-01 4.51D-02. 144 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 1.88D-03 3.57D-03. 144 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 4.04D-06 1.60D-04. 98 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 5.69D-09 5.95D-06. 21 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 6.22D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 7.64D-15 1.05D-08. 1 vectors produced by pass 8 Test12= 3.85D-14 1.00D-09 XBig12= 3.04D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 843 with 147 vectors. Isotropic polarizability for W= 0.000000 312.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT19006.900S 2019-05-23T22:51:13.000 -14.39475 -14.36943 -10.27297 -10.26822 -10.26402 -10.24836 -10.24500 -10.24429 -10.24318 -10.24207 -10.23993 -10.23854 -10.22388 -10.21180 -10.20445 -10.19942 -10.19905 -10.19789 -10.19705 -10.17523 -10.16539 -1.22029 -1.03228 -0.99804 -0.98625 -0.97867 -0.96205 -0.89189 -0.87060 -0.85267 -0.82848 -0.79336 -0.77601 -0.76038 -0.74520 -0.71506 -0.69135 -0.66634 -0.64839 -0.64388 -0.63868 -0.61745 -0.60755 -0.59046 -0.57243 -0.55572 -0.54267 -0.53856 -0.52351 -0.51728 -0.51163 -0.49808 -0.49431 -0.48525 -0.47940 -0.46871 -0.46664 -0.45310 -0.44389 -0.43221 -0.42830 -0.42047 -0.41782 -0.41187 -0.40801 -0.40297 -0.40082 -0.39781 -0.39316 -0.38690 -0.38409 -0.38099 -0.37725 -0.37369 -0.36735 -0.36577 -0.35555 -0.34888 -0.34849 -0.33935 -0.31136 -0.30413 -0.28297 -0.25243 -0.22912 -0.22339 -0.20881 -0.20471 -0.19701 -0.18784 -0.03686 -0.01154 0.01574 0.03117 0.06809 0.07283 0.08045 0.09229 0.09279 0.09497 0.10364 0.11064 0.11380 0.12047 0.12775 0.13396 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1.04432 1.06364 1.07614 1.07917 1.09927 1.11002 1.12803 1.13438 1.15367 1.15822 1.16748 1.18337 1.18571 1.20254 1.20576 1.21969 1.22217 1.23305 1.24161 1.26583 1.27382 1.28676 1.28902 1.30151 1.30509 1.31716 1.33406 1.34570 1.35115 1.37618 1.39011 1.40062 1.41637 1.41832 1.42348 1.43687 1.44562 1.45811 1.47648 1.49547 1.49865 1.50942 1.51582 1.51749 1.54713 1.55774 1.57027 1.59074 1.59769 1.60480 1.61053 1.63732 1.65090 1.67892 1.69100 1.69346 1.70771 1.71994 1.72010 1.72706 1.72913 1.74450 1.74877 1.75004 1.76126 1.77376 1.78245 1.78458 1.79384 1.80520 1.80721 1.81490 1.82250 1.82656 1.83653 1.84490 1.84567 1.85538 1.86402 1.87100 1.87262 1.88734 1.89199 1.89656 1.91600 1.92013 1.92304 1.93047 1.93892 1.94567 1.95469 1.96281 1.97801 1.98181 1.98706 1.99680 2.00520 2.01874 2.02387 2.04579 2.04862 2.05409 2.05668 2.06070 2.06351 2.07231 2.08123 2.08339 2.09939 2.10348 2.10882 2.11333 2.11725 2.12324 2.13111 2.13311 2.14381 2.15948 2.16703 2.17271 2.19123 2.19408 2.20269 2.21221 2.21864 2.23094 2.24661 2.25047 2.25382 2.27029 2.27860 2.28285 2.29182 2.29636 2.30592 2.31019 2.31797 2.33438 2.34620 2.35080 2.35905 2.36571 2.38062 2.38693 2.40590 2.40756 2.42124 2.44010 2.45375 2.45780 2.46483 2.47359 2.48548 2.49672 2.50510 2.51263 2.52271 2.53457 2.54464 2.54987 2.55794 2.57837 2.58192 2.59916 2.60698 2.61654 2.63649 2.64057 2.65161 2.66277 2.67129 2.67898 2.69276 2.70038 2.70754 2.72035 2.72727 2.73122 2.74661 2.75498 2.75921 2.76564 2.77933 2.78999 2.79617 2.80140 2.80782 2.81718 2.82941 2.83621 2.84972 2.85263 2.87200 2.87538 2.88332 2.89169 2.89924 2.91632 2.92809 2.93290 2.94523 2.95482 2.95989 2.96684 2.97687 3.00778 3.02994 3.06307 3.07689 3.10969 3.13219 3.15035 3.15946 3.20360 3.21507 3.22360 3.24670 3.25909 3.26471 3.26739 3.29287 3.32322 3.33390 3.34599 3.35472 3.38695 3.41414 3.43963 3.45327 3.46276 3.47318 3.47492 3.48868 3.49989 3.53381 3.57814 3.62192 3.64382 3.90592 4.01242 4.08629 4.11819 4.13480 4.14831 4.17796 4.22379 4.26497 4.33318 4.36553 4.37981 4.41222 4.43176 4.47060 4.48841 4.52240 4.54388 4.55760 4.62341 4.64928 4.66467 4.70758 4.74657 4.92434 5.75230 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 F O O O 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 -0.308029 -0.592046 -0.668771 -0.651911 -0.552848 -0.538137 -0.482483 0.029782 -0.223244 -0.248128 0.294988 0.098522 -0.012462 0.252562 -0.032271 -0.178186 -0.001914 -0.069346 -0.089435 -0.003285 -0.087108 0.339883 0.279217 -0.341507 -0.338565 0.462290 0.376181 0.364615 0.145604 0.134952 0.139313 0.140707 0.137294 0.130672 0.163585 0.131999 0.127969 0.182226 0.135836 0.166446 0.187740 0.185551 0.157742 0.145265 0.146718 0.130813 0.102424 0.128781 -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 F O O O N N N C C C C C C C C C C C C C C C C C C C -0.308029 -0.592046 -0.668771 -0.651911 -0.552848 -0.538137 0.258313 0.175386 0.051022 0.029873 0.294988 0.229193 -0.012462 0.252562 0.263313 -0.050217 0.180312 0.232936 0.283856 -0.003285 -0.087108 0.339883 0.279217 0.108217 0.023453 0.462290 0.00000 314.913 -45.124 297.103 -87.825 -70.077 324.437 365.534 -66.803 352.744 -91.848 -61.072 356.609 -5.2324 -0.0009 -0.0005 0.0002 5.8000 8.2972 30.6460 32.5357 49.3948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2950 31.7046 49.2879 54.9015 69.5148 72.3072 89.5249 94.1116 135.8313 140.8650 150.9967 178.9091 190.0093 192.5078 217.5043 231.5396 239.7731 252.6829 270.9864 289.2833 310.0268 324.1341 336.9947 345.7988 368.4226 382.6324 396.0098 407.1842 421.7905 438.5432 449.3220 458.0262 488.1714 508.5288 521.2413 531.7557 574.6425 624.7013 647.3946 665.4140 668.8333 694.1001 727.8861 744.0662 773.4055 780.3377 792.5301 804.3309 818.0953 841.6062 849.6400 852.0494 876.3364 884.0008 892.5838 925.3487 935.1039 959.8074 962.0475 982.6372 989.3633 995.1204 1037.6427 1047.4163 1057.6346 1065.5323 1068.5722 1092.3090 1094.5711 1101.2041 1138.6552 1145.8243 1151.4978 1163.5073 1185.3329 1190.6353 1200.6722 1214.5455 1221.8247 1239.0570 1243.9183 1288.5508 1295.5479 1308.7145 1328.7318 1338.5160 1352.0027 1359.7301 1367.4960 1391.2640 1392.9250 1405.9381 1410.0520 1415.2141 1418.9868 1429.8970 1434.5992 1443.8473 1454.6569 1466.4646 1471.2098 1485.8936 1493.8076 1496.7042 1500.2839 1502.1182 1508.2784 1508.6130 1513.2188 1517.3605 1585.8383 1645.5004 1647.4582 1661.0088 1663.3681 1705.2235 2964.3685 2989.4191 3062.4337 3077.4489 3115.6999 3118.9362 3125.9165 3140.5995 3140.8747 3145.0984 3147.4648 3150.6022 3157.2755 3165.2617 3174.2497 3182.6044 3235.6408 3244.8375 3248.2447 3267.0723 3427.4356 3490.8912 5.9756 9.8826 3.2631 4.3932 3.9145 6.3577 3.9346 3.7384 4.1030 5.0410 3.0234 3.0038 1.1990 4.3464 2.7412 4.3922 1.9087 2.4587 2.3331 5.1011 4.6058 7.3147 2.6979 4.5375 4.2677 4.3259 3.4462 5.8459 4.3589 2.3107 3.9425 3.9068 5.0605 3.8505 3.5423 3.3820 3.9015 5.8481 4.6300 5.5787 5.2151 6.8017 5.0843 3.9090 3.4202 2.6035 1.6312 4.3105 7.3984 1.3620 1.8599 2.6551 2.5741 1.8946 2.2799 1.5682 2.9593 1.5705 2.6331 2.6282 2.3577 2.3369 2.5159 1.4810 1.5164 1.9989 1.4265 1.4697 2.3994 2.0070 1.2065 2.2749 1.9699 2.6465 1.9747 1.8940 1.3474 2.6164 1.9790 2.1558 3.3447 1.8410 1.2829 3.3327 1.2428 2.1689 1.7171 1.7612 6.5213 1.4306 1.7310 2.2737 2.3879 2.0135 1.2361 1.1540 1.3717 1.4816 1.3425 1.3654 1.0947 1.0656 3.6978 1.1351 1.1277 1.1081 1.1727 1.2859 1.2624 1.8452 9.1390 7.5102 7.7452 1.1080 7.4042 11.6644 1.0728 1.0743 1.0364 1.0360 1.0872 1.0602 1.0918 1.0994 1.1025 1.0850 1.1024 1.0543 1.0599 1.1043 1.0900 1.1113 1.1200 1.0984 1.1086 1.0896 1.0562 1.0925 0.0032 0.0059 0.0047 0.0078 0.0111 0.0196 0.0186 0.0195 0.0446 0.0589 0.0406 0.0566 0.0255 0.0949 0.0764 0.1387 0.0647 0.0925 0.1009 0.2515 0.2608 0.4528 0.1805 0.3197 0.3413 0.3732 0.3184 0.5711 0.4569 0.2618 0.4690 0.4829 0.7105 0.5867 0.5670 0.5634 0.7591 1.3447 1.1433 1.4553 1.3745 1.9307 1.5871 1.2751 1.2054 0.9340 0.6037 1.6431 2.9174 0.5684 0.7911 1.1357 1.1647 0.8723 1.0702 0.7911 1.5246 0.8524 1.4359 1.4952 1.3597 1.3634 1.5960 0.9573 0.9994 1.3371 0.9597 1.0331 1.6937 1.4339 0.9217 1.7597 1.5389 2.1109 1.6346 1.5819 1.1444 2.2740 1.7407 1.9500 3.0493 1.8010 1.2687 3.3630 1.2927 2.2894 1.8493 1.9185 7.1852 1.6315 1.9788 2.6480 2.7973 2.3760 1.4665 1.3901 1.6632 1.8199 1.6737 1.7300 1.3960 1.3862 4.8616 1.4981 1.4956 1.4731 1.5719 1.7243 1.7031 2.5031 13.5414 11.9811 12.3854 1.8010 12.0699 19.9836 5.5544 5.6563 5.7270 5.7810 6.2185 6.0767 6.2855 6.3888 6.4080 6.3235 6.4345 6.1659 6.2248 6.5187 6.4707 6.6319 6.9085 6.8140 6.8918 6.8525 7.3101 7.8442 1.7500 0.1817 6.3273 0.6305 0.0834 1.1993 5.0298 6.7762 0.4278 5.0697 1.0689 11.0471 0.7618 3.5533 11.4753 5.4224 2.9366 1.4017 1.2106 11.1326 0.1744 0.8993 1.3425 10.3999 8.0761 7.0123 9.3671 1.8641 6.5200 15.9559 5.3125 4.8628 7.5604 3.0533 6.6105 12.6596 4.2529 5.3859 8.5269 42.8926 11.0794 32.7597 18.1610 75.2249 11.7489 22.8182 25.8070 42.9648 27.6280 20.4194 28.3038 33.2337 1.1797 33.8134 27.4167 13.4795 36.8412 6.7972 5.9008 4.3255 5.6072 17.1575 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