Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 31-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 57 57 (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 437.2530031999997 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;8;9;10;11;12;2;3;4;5;6;7;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nF0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2699,-6.6026,-2.9068;2.6375,-3.8904,-3.2247;-7.9807,-6.1706,4.1827;.9692,-4.9173,-4.3344;2.5964,.6428,-1.2973;-8.1837,-4.3957,7.231;-7.6931,-6.3835,6.8509;-6.6717,-6.3121,1.1141;-3.9922,-6.6422,-.0216;1.1399,-5.0405,-1.9917;3.7838,-1.2354,-1.8151;-8.0122,-5.3505,6.4112;-5.5989,-6.8436,2.0001;-6.5556,-6.989,-.2089;-4.1919,-6.5545,1.4216;-5.1686,-6.755,-.8717;-8.0512,-6.4236,1.6925;-2.6895,-6.4646,-.5735;3.0529,-3.6171,-1.8924;2.1995,-4.6422,-1.1071;-.0514,-5.6525,-1.5771;-2.3954,-6.3619,-1.969;-1.5469,-6.3251,.2646;-8.2145,-5.6622,2.9474;2.7308,-2.1437,-1.5092;-1.1248,-5.9654,-2.4461;-.2845,-5.9427,-.2119;1.523,-4.6554,-3.2439;-8.5841,-4.3275,3.0763;-8.5691,-4.0372,4.4312;-8.1781,-5.195,5.1054;3.6741,.1125,-1.6601;4.8288,.9831,-1.9208;4.6695,-1.5704,-2.1664;-5.6827,-6.2838,2.9316;-5.7278,-7.9259,2.0013;-6.6299,-8.0554,.0043;-7.2975,-6.5077,-.8461;-3.5393,-7.3336,1.8156;-3.9856,-5.5073,1.6428;-5.2241,-5.7786,-1.3531;-4.9633,-7.645,-1.4665;-8.7234,-5.9554,.9734;-8.1861,-7.4709,1.9628;4.1307,-3.7358,-1.7814;1.7232,-4.1311,-.2704;2.8011,-5.5338,-.93;-1.6441,-6.5224,1.3322;2.6445,-2.0974,-.4236;1.9025,-1.8141,-2.1363;-.9672,-5.8985,-3.5225;.5387,-5.8689,.4988;-8.8372,-3.6401,2.2692;-8.8185,-3.0769,4.8826;5.2598,1.3081,-.9739;5.5773,.4329,-2.4909;4.5057,1.8541,-2.4909; 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 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 25 25 26 27 29 29 30 30 32 33 33 33 22 19 28 24 31 28 32 12 12 13 14 17 15 16 18 20 21 28 25 32 34 31 15 35 36 16 37 38 39 40 41 42 24 43 44 22 23 20 25 45 46 47 26 27 26 27 48 29 49 50 51 52 30 53 31 54 33 55 56 57 1.3047 1.4221 1.352 1.3561 1.3573 1.2508 1.2548 1.27 1.1672 1.4894 1.4906 1.5 1.4596 1.4558 1.4259 1.4367 1.402 1.365 1.4238 1.3613 1.01 1.3255 1.5485 1.09 1.09 1.5549 1.09 1.09 1.09 1.09 1.09 1.09 1.4769 1.09 1.09 1.4299 1.4239 1.5478 1.5561 1.09 1.09 1.09 1.4161 1.415 1.4139 1.4025 1.09 1.3908 1.09 1.09 1.09 1.09 1.3858 1.09 1.3957 1.09 1.4694 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|estimate D2E/DX2|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 19 24 13 13 14 15 15 16 20 20 21 25 25 32 6 6 7 8 8 8 15 15 35 8 8 8 16 16 37 9 9 9 13 13 39 9 9 9 14 14 41 8 8 8 24 24 43 9 9 22 2 2 2 20 20 25 10 10 10 19 19 46 10 10 26 1 1 18 18 18 27 3 3 17 11 11 11 19 19 49 21 21 22 21 21 23 2 2 4 24 24 30 29 29 31 3 3 12 5 5 11 32 32 32 55 55 56 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 28 31 14 17 17 16 18 18 21 28 28 32 34 34 7 31 31 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 24 43 44 43 44 44 22 23 23 20 25 45 25 45 45 19 46 47 46 47 47 26 27 27 18 26 26 27 48 48 17 29 29 19 49 50 49 50 50 22 51 51 23 52 52 4 10 10 30 53 53 31 54 54 12 30 30 11 33 33 55 56 57 56 57 57 111.2732 108.9452 108.0505 113.9857 112.3445 118.1285 120.0199 121.4565 124.4466 106.2404 129.2668 123.2042 120.7784 116.0174 117.3326 122.0582 120.6084 111.4445 105.6471 105.6474 107.053 107.0534 120.0003 112.2987 105.386 105.3859 106.9438 106.9442 119.9997 118.8496 103.4445 103.4441 105.9938 105.9935 120.0003 118.9192 103.2785 103.2788 106.1208 106.1216 119.9998 113.0215 106.3064 106.3067 105.7216 105.7217 120.0003 125.0771 121.1604 113.7277 100.7806 110.623 111.3024 112.8313 114.9261 106.4173 106.1304 106.2785 106.2792 108.654 108.6548 119.9999 123.9931 120.983 114.9524 123.3956 114.3022 122.2944 123.2986 119.1554 117.546 124.1692 108.7347 127.0708 113.4544 104.2094 104.2099 107.5718 107.5721 120.0001 122.4202 118.87 118.7099 122.1395 119.3911 118.4694 119.7256 112.2097 128.0617 106.7847 126.7484 126.4669 107.5487 125.9475 126.5039 124.5552 107.9783 127.4659 121.3705 118.4174 120.212 109.4713 109.4713 109.4706 109.4716 109.4715 109.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D152 D153 D154 D155 28 28 28 19 19 31 31 24 24 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 21 21 21 28 28 28 20 20 28 28 20 20 21 21 32 32 32 34 34 34 25 25 34 34 6 6 7 7 8 8 8 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 8 8 43 43 44 44 9 9 23 23 9 9 22 22 2 2 2 25 25 25 45 45 45 2 2 2 20 20 20 45 45 45 10 10 27 27 10 10 26 26 1 1 18 18 18 18 48 48 3 3 17 17 24 24 53 53 29 29 54 54 5 5 5 11 11 11 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 32 32 32 32 32 32 19 19 19 28 28 24 24 31 31 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 28 28 28 28 25 25 25 25 25 25 32 32 32 32 31 31 31 31 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 20 25 45 4 10 17 29 12 30 15 35 36 15 35 36 16 37 38 16 37 38 24 43 44 24 43 44 13 39 40 13 39 40 14 41 42 14 41 42 22 23 22 23 19 46 47 19 46 47 26 27 26 27 2 4 2 4 19 49 50 19 49 50 5 33 5 33 3 30 3 30 9 39 40 9 39 40 9 39 40 9 41 42 9 41 42 9 41 42 3 29 3 29 3 29 1 26 1 26 27 48 27 48 10 46 47 10 46 47 10 46 47 11 49 50 11 49 50 11 49 50 22 51 22 51 23 52 23 52 21 51 21 51 21 52 21 52 30 53 30 53 31 54 31 54 3 12 3 12 55 56 57 55 56 57 13.5554 -106.0281 135.881 175.2715 -4.1517 177.7399 -0.5446 -178.8086 0.9031 60.8656 176.7917 -55.061 -173.4976 -57.5715 70.5757 -59.021 57.0543 -175.0966 174.3798 -69.5449 58.3042 61.5296 177.0642 -54.0053 -175.134 -59.5994 69.3312 11.0856 128.1589 -105.9871 -176.0229 -58.9496 66.9044 -8.9827 108.1668 -126.1334 178.2331 -64.6174 61.0824 -171.7868 5.9305 0.863 178.5802 -161.3205 -45.7691 83.127 16.406 131.9574 -99.1465 175.8874 -0.8819 -1.2928 -178.0622 -8.3853 172.2508 169.193 -10.1709 174.7266 -68.5722 58.0247 -5.2726 111.4286 -121.9745 -3.7577 176.3823 176.2415 -3.6184 178.5049 -1.1497 -1.1501 179.1953 -37.7536 -153.4775 77.9696 -152.8147 91.4614 -37.0914 77.308 -38.4159 -166.9687 33.6704 -81.9766 149.3184 -81.4626 162.8904 34.1854 148.8034 33.1564 -95.5485 -90.0677 87.8961 154.0491 -27.9871 25.8159 -156.2203 -9.7534 169.1721 172.3803 -8.6942 -169.717 10.2823 8.2425 -171.7582 -17.9887 -131.9179 95.9415 99.9928 -13.9363 -146.0769 -137.7438 108.327 -23.8136 -89.8048 155.4827 24.9086 158.1535 43.4409 -87.1331 31.2293 -83.4832 145.9427 -168.5741 11.4258 8.3713 -171.6289 168.156 -11.8447 -8.89 171.1093 179.5278 -0.472 0.5121 -179.4878 0.5358 -179.4635 -179.4635 0.5371 -0.0325 179.9675 -178.2536 1.7464 0.577 -179.422 -179.423 0.578 -0.915 178.7859 179.084 -1.2151 76.3158 -163.6838 -43.6843 -103.8202 16.1803 136.1797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 57 1.00e+00 60 F Berny optimization. local minimum Step number 66 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00075 0.00076 0.00161 0.00334 0.00420 0.00474 0.00562 0.00618 0.00727 0.00842 0.00973 0.01227 0.01425 0.01584 0.01678 0.01712 0.01791 0.01854 0.01875 0.01893 0.01957 0.01977 0.02038 0.02145 0.02170 0.02206 0.02236 0.02310 0.02564 0.02684 0.02833 0.03279 0.03832 0.03895 0.04133 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2.75525 2.76470 2.78561 2.66696 2.76232 2.67228 2.60130 2.73779 2.57590 1.90761 2.66841 2.88519 2.06755 2.08943 2.88206 2.08914 2.06901 2.06647 2.08619 2.08447 2.05851 2.82805 2.07426 2.08789 2.65992 2.65124 2.91056 2.88762 2.06256 2.06779 2.06868 2.65657 2.64670 2.61021 2.63807 2.04692 2.59795 2.06434 2.07242 2.04076 2.04626 2.67975 2.03870 2.58906 2.03866 2.86732 2.06645 2.06349 2.06623 1.93359 1.85316 1.91826 1.95965 1.95825 1.93857 2.03872 2.02834 2.13251 1.94388 2.20188 2.14523 2.05582 2.08081 2.17575 2.03748 2.06995 1.93065 1.90435 1.93969 1.90028 1.90687 1.88093 1.92394 1.94890 1.90090 1.90451 1.90254 1.88208 1.91999 1.90326 1.95320 1.90070 1.90136 1.88436 1.92560 1.92795 1.90795 1.90599 1.90628 1.88958 1.94051 1.89164 1.98149 1.89137 1.90030 1.85467 2.10450 2.16881 2.00865 1.82344 1.90604 1.86639 1.97910 1.95919 1.92308 1.78484 1.93636 1.93969 1.95183 1.95579 1.89451 2.12672 2.08997 2.06640 2.06980 2.04453 2.16885 2.13363 2.08791 2.06164 2.03597 1.92437 2.32222 1.96200 1.87276 1.92266 1.90480 1.90733 1.89280 2.08074 2.11780 2.08413 2.10760 2.10988 2.06566 2.12344 1.90912 2.25062 1.86315 2.19110 2.22894 1.83729 2.24204 2.20386 2.04953 1.94680 2.28684 2.14082 2.12537 2.01697 1.89821 1.98362 1.89827 1.90234 1.87547 1.90298 0.19651 -1.92604 2.27650 3.05817 -0.08461 -3.10503 0.00364 -3.14123 -0.00475 1.02760 3.11765 -1.09382 -3.06280 -0.97276 1.09896 -1.02318 1.09686 -3.10976 3.06643 -1.09672 0.97984 1.34099 -2.86514 -0.80888 -2.77140 -0.69434 1.36192 0.99000 3.07341 -1.12620 -2.91116 -0.82775 1.25582 -0.99286 1.11623 -3.08946 2.90341 -1.27068 0.80681 2.87314 -0.21267 -1.06684 2.13053 -3.05530 -0.97162 1.13801 0.18671 2.27039 -1.90316 3.04962 -0.07661 -0.20786 2.94910 -0.07445 3.06584 -3.11076 0.02952 -1.94330 0.15098 2.20819 1.14252 -3.04638 -0.98917 -0.02769 3.12074 -3.11275 0.03568 3.13640 0.00111 -0.00586 -3.14114 -1.00884 -3.09382 1.13810 -3.10133 1.09688 -0.95439 1.13183 -0.95315 -3.00442 1.00412 -1.11805 3.10173 -1.14211 3.01891 0.95550 3.08971 0.96754 -1.09587 -2.71218 0.47168 1.49378 -1.60554 -0.51645 2.66741 0.02384 -3.11670 3.11454 -0.02600 3.08865 -0.05532 0.00008 3.13929 -0.22178 -2.29456 1.85679 1.85185 -0.22094 -2.35277 -2.23785 1.97255 -0.15928 -1.02706 -3.10267 1.11330 -3.05249 1.15509 -0.91212 1.01807 -1.05754 -3.12475 -3.14092 0.03522 -0.01449 -3.12155 3.11694 -0.01512 -0.00981 3.14132 -3.10679 0.00094 0.03377 3.14149 0.01727 -3.13362 -3.12198 0.01032 -0.00129 3.13941 3.10003 -0.04246 -0.00156 3.14068 3.14095 0.00001 0.00394 3.13952 -3.13828 -0.00271 1.03275 -3.12805 -1.00478 -2.11562 0.00678 2.13004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000250 0.000041 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -9.736379e-12 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 25 25 26 27 29 29 30 30 32 33 33 33 22 19 28 24 31 28 32 12 12 13 14 17 15 16 18 20 21 28 25 32 34 31 15 35 36 16 37 38 39 40 41 42 24 43 44 22 23 20 25 45 46 47 26 27 26 27 48 29 49 50 51 52 30 53 31 54 33 55 56 57 1.3594 1.4504 1.3628 1.3614 1.3589 1.2158 1.2327 1.2402 1.2372 1.4671 1.4663 1.458 1.463 1.4741 1.4113 1.4618 1.4141 1.3765 1.4488 1.3631 1.0095 1.4121 1.5268 1.0941 1.1057 1.5251 1.1055 1.0949 1.0935 1.104 1.1031 1.0893 1.4965 1.0977 1.1049 1.4076 1.403 1.5402 1.5281 1.0915 1.0942 1.0947 1.4058 1.4006 1.3813 1.396 1.0832 1.3748 1.0924 1.0967 1.0799 1.0828 1.4181 1.0788 1.3701 1.0788 1.5173 1.0935 1.092 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 24 13 13 14 15 15 16 20 20 21 25 25 32 6 6 7 8 8 8 15 15 35 8 8 8 16 16 37 9 9 9 13 13 39 9 9 9 14 14 41 8 8 8 24 24 43 9 9 22 2 2 2 20 20 25 10 10 10 19 19 46 10 10 26 1 1 18 18 18 27 3 3 17 11 11 11 19 19 49 21 21 22 21 21 23 2 2 4 24 24 30 29 29 31 3 3 12 5 5 11 32 32 32 55 55 56 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 28 31 14 17 17 16 18 18 21 28 28 32 34 34 7 31 31 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 24 43 44 43 44 44 22 23 23 20 25 45 25 45 45 19 46 47 46 47 47 26 27 27 18 26 26 27 48 48 17 29 29 19 49 50 49 50 50 22 51 51 23 52 52 4 10 10 30 53 53 31 54 54 12 30 30 11 33 33 55 56 57 56 57 57 110.7866 106.1783 109.9083 112.2797 112.1992 111.0718 116.8099 116.2154 122.1835 111.376 126.1583 122.9124 117.7898 119.2219 124.6616 116.739 118.5994 110.6183 109.1112 111.1363 108.8779 109.2557 107.7692 110.2338 111.6639 108.9135 109.1204 109.0075 107.8355 110.0076 109.049 111.9098 108.902 108.94 107.9661 110.3287 110.4636 109.3175 109.205 109.2218 108.2652 111.1829 108.3832 113.5312 108.3677 108.879 106.2646 120.5793 124.2635 115.0872 104.4755 109.2083 106.9365 113.3938 112.2535 110.1846 102.2638 110.9452 111.1359 111.8317 112.0588 108.5474 121.852 119.7462 118.3962 118.5908 117.143 124.2662 122.2483 119.6285 118.1231 116.6527 110.2583 133.0534 112.4147 107.3014 110.1602 109.1367 109.2818 108.4492 119.2178 121.3413 119.4117 120.7568 120.8874 118.3535 121.6639 109.3848 128.9513 106.7505 125.5407 127.7088 105.2688 128.4593 126.2719 117.4292 111.5435 131.0265 122.6601 121.7746 115.564 108.7596 113.6529 108.7629 108.9958 107.4566 109.0329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D151 D152 D153 D154 28 28 28 19 19 31 31 24 24 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 21 21 21 28 28 28 20 20 28 28 20 20 21 21 32 32 32 34 34 34 25 25 34 34 6 6 7 7 8 8 8 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 8 8 43 43 44 44 9 9 23 23 9 9 22 22 2 2 2 25 25 25 45 45 45 2 2 2 20 20 20 45 45 45 10 10 27 27 10 10 26 26 1 1 18 18 18 18 48 48 3 3 17 17 24 24 53 53 29 29 54 54 5 5 5 11 11 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 32 32 32 32 32 19 19 19 28 28 24 24 31 31 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 28 28 28 28 25 25 25 25 25 25 32 32 32 32 31 31 31 31 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 20 25 45 4 10 17 29 12 30 15 35 36 15 35 36 16 37 38 16 37 38 24 43 44 24 43 44 13 39 40 13 39 40 14 41 42 14 41 42 22 23 22 23 19 46 47 19 46 47 26 27 26 27 2 4 2 4 19 49 50 19 49 50 5 33 5 33 3 30 3 30 9 39 40 9 39 40 9 39 40 9 41 42 9 41 42 9 41 42 3 29 3 29 3 29 1 26 1 26 27 48 27 48 10 46 47 10 46 47 10 46 47 11 49 50 11 49 50 11 49 50 22 51 22 51 23 52 23 52 21 51 21 51 21 52 21 52 30 53 30 53 31 54 31 54 3 12 3 12 55 56 57 55 56 11.2585 -110.3548 130.4329 175.2207 -4.8477 -177.905 0.2087 -179.9792 -0.2722 58.8774 178.628 -62.6712 -175.4858 -55.7352 62.9656 -58.6239 62.8455 -178.1764 175.6934 -62.8371 56.141 76.8328 -164.1605 -46.3455 -158.7896 -39.7829 78.0321 56.7229 176.0934 -64.5265 -166.7971 -47.4266 71.9534 -56.8868 63.9554 -177.0131 166.353 -72.8048 46.2267 164.6193 -12.1851 -61.1251 122.0706 -175.0563 -55.67 65.2027 10.6969 130.0832 -109.0442 174.7309 -4.3885 -11.9082 168.9723 -4.2653 175.6598 -178.2336 1.6916 -111.34 8.6534 126.5227 65.4636 -174.543 -56.6737 -1.5868 178.8047 -178.3467 2.0448 179.7026 0.0639 -0.3355 -179.9742 -57.8025 -177.2626 65.2082 -177.6932 62.8466 -54.6825 64.849 -54.6112 -172.1404 57.5321 -64.0593 177.716 -65.4378 172.9708 54.7461 177.0275 55.4361 -62.7886 -155.3958 27.0262 85.5884 -91.9897 -29.5895 152.8325 1.3661 -178.5739 178.4501 -1.4898 176.9668 -3.1698 0.0044 179.8678 -12.7057 -131.4675 106.3874 106.1042 -12.6576 -134.8027 -128.2184 113.0198 -9.1253 -58.8465 -177.7703 63.7873 -174.8949 66.1813 -52.2612 58.3311 -60.5927 -179.0352 -179.9614 2.0175 -0.8304 -178.8515 178.5877 -0.8661 -0.5621 179.9841 -178.0061 0.0537 1.9346 179.9944 0.9893 -179.5433 -178.8761 0.5913 -0.074 179.8748 177.6187 -2.4325 -0.0894 179.948 179.9633 0.0006 0.2258 179.8811 -179.8104 -0.1551 59.1746 -179.2213 -57.5673 -121.2131 0.391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.2530031999997 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1.24585 1.24880 1.26113 1.26858 1.26973 1.27404 1.28648 1.29737 1.30546 1.30828 1.30872 1.32141 1.33064 1.33854 1.36198 1.36811 1.37624 1.38685 1.38880 1.39408 1.39699 1.40389 1.40725 1.41664 1.42321 1.42823 1.44073 1.45074 1.45177 1.46601 1.49006 1.49462 1.51736 1.53316 1.54906 1.55366 1.57069 1.57901 1.58258 1.60584 1.61706 1.61902 1.62673 1.63454 1.65495 1.66774 1.67990 1.68193 1.68865 1.69843 1.70993 1.71787 1.72069 1.72848 1.74265 1.75234 1.75808 1.76784 1.77167 1.77859 1.79010 1.79450 1.79778 1.79971 1.80199 1.80418 1.80978 1.81888 1.82630 1.83031 1.83622 1.83889 1.84555 1.84777 1.85516 1.85824 1.86317 1.86491 1.87062 1.87624 1.88284 1.89004 1.90022 1.90181 1.90252 1.90590 1.91973 1.92218 1.93094 1.93517 1.93985 1.94331 1.94794 1.95664 1.96281 1.96626 1.97909 1.98453 1.98612 2.00435 2.01663 2.01914 2.02298 2.02877 2.03269 2.03584 2.04622 2.05706 2.06509 2.07082 2.07530 2.07687 2.08002 2.08377 2.09003 2.09711 2.10082 2.11223 2.12659 2.13280 2.13679 2.13853 2.14822 2.16411 2.16626 2.17452 2.17764 2.18613 2.19901 2.20621 2.21052 2.21737 2.23253 2.23594 2.24325 2.25598 2.25711 2.26908 2.27206 2.27976 2.28429 2.29713 2.30389 2.32198 2.33014 2.33871 2.34066 2.34369 2.35699 2.36914 2.38115 2.38915 2.39535 2.39642 2.41307 2.41931 2.42366 2.43606 2.44488 2.45482 2.45991 2.47089 2.47500 2.47902 2.48287 2.49653 2.50144 2.50283 2.51227 2.52406 2.53613 2.53940 2.55439 2.56049 2.56946 2.57282 2.58291 2.58592 2.58943 2.60082 2.61623 2.61800 2.63110 2.63425 2.64275 2.65211 2.65615 2.66276 2.67268 2.67736 2.67983 2.68384 2.68972 2.69746 2.70241 2.71097 2.71771 2.72562 2.73545 2.74083 2.75306 2.76260 2.76600 2.77318 2.78647 2.79831 2.80564 2.81620 2.81888 2.82952 2.83150 2.84731 2.85862 2.86169 2.86393 2.86492 2.86901 2.87506 2.88055 2.89739 2.90932 2.91084 2.92437 2.93775 2.94868 2.95274 2.97045 2.98672 3.00021 3.01212 3.03880 3.06508 3.06826 3.08015 3.08939 3.12506 3.13081 3.14565 3.17061 3.20498 3.20981 3.22640 3.24732 3.25774 3.27267 3.28518 3.28968 3.30209 3.32162 3.32768 3.34203 3.34933 3.36363 3.42399 3.42511 3.43614 3.43977 3.46035 3.46971 3.47803 3.49306 3.50079 3.50353 3.53311 3.53332 3.67296 3.70440 3.76305 3.83054 4.00793 4.03621 4.05020 4.07532 4.07944 4.11886 4.12838 4.13200 4.15279 4.17507 4.25718 4.26980 4.28705 4.33409 4.37462 4.39229 4.40627 4.41268 4.44038 4.46679 4.50754 4.57516 4.58212 4.64645 4.67599 4.68954 4.72208 4.73871 4.76970 4.83415 5.59447 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 F O O O O O O N N N N N C C 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 -0.305060 -0.506349 -0.457432 -0.541098 -0.568047 -0.441951 -0.437528 -0.453494 -0.532659 -0.602351 -0.519528 0.328310 -0.045392 -0.033869 -0.039486 -0.059374 -0.094549 0.249002 0.123742 -0.050355 0.317755 0.313662 -0.156071 0.341667 -0.050537 -0.172067 -0.153915 0.796119 -0.140899 -0.078916 0.520887 0.569071 -0.394794 0.290873 0.116338 0.094643 0.093740 0.118529 0.124001 0.102086 0.099199 0.126989 0.153274 0.122609 0.146187 0.154481 0.155866 0.116994 0.152218 0.134516 0.134605 0.117066 0.139951 0.157940 0.149742 0.124219 0.149444 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7626 5.2332 -2.0265 6.7565 -265.7136 -270.3562 -225.0894 -68.8934 53.5320 21.4061 -11.9939 -16.6365 28.6303 -68.8934 53.5320 21.4061 2610.4310 3576.8382 -535.5473 1165.2727 1733.6602 -956.0179 1065.0629 1365.6584 -345.1821 -613.3447 -53547.9125 -40143.1263 -12125.0078 -24546.8592 17848.5418 -19745.4257 6629.1299 11681.0707 5868.6363 -20577.5651 -13749.2161 -10899.5735 8683.1794 8451.7166 -8716.3661 0 -1639.5822415 2.268E-9 7.212E-7 -8.9171407,-12.3688016,21.2859424,-51.2205382,39.7997316,15.9149361 C01 [X(C21H24F1N5O6)] 1.4803244 2.0588879 -0.7972729 -0.000000828 0.000001558 -0.000000988 -0.000000151 0.000000127 -0.000000332 -0.000000336 -0.000000096 -0.000000617 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0.000000897 0.000000127 0.000001864 437.2530031999997 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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 0 0 0 0 0 0 0 0 0 437.2530031999997 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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 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 25 25 26 27 29 29 30 30 32 33 33 33 22 19 28 24 31 28 32 12 12 13 14 17 15 16 18 20 21 28 25 32 34 31 15 35 36 16 37 38 39 40 41 42 24 43 44 22 23 20 25 45 46 47 26 27 26 27 48 29 49 50 51 52 30 53 31 54 33 55 56 57 1.3594 1.4504 1.3628 1.3614 1.3589 1.2158 1.2327 1.2402 1.2372 1.4671 1.4663 1.458 1.463 1.4741 1.4113 1.4618 1.4141 1.3765 1.4488 1.3631 1.0095 1.4121 1.5268 1.0941 1.1057 1.5251 1.1055 1.0949 1.0935 1.104 1.1031 1.0893 1.4965 1.0977 1.1049 1.4076 1.403 1.5402 1.5281 1.0915 1.0942 1.0947 1.4058 1.4006 1.3813 1.396 1.0832 1.3748 1.0924 1.0967 1.0799 1.0828 1.4181 1.0788 1.3701 1.0788 1.5173 1.0935 1.092 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 24 13 13 14 15 15 16 20 20 21 25 25 32 6 6 7 8 8 8 15 15 35 8 8 8 16 16 37 9 9 9 13 13 39 9 9 9 14 14 41 8 8 8 24 24 43 9 9 22 2 2 2 20 20 25 10 10 10 19 19 46 10 10 26 1 1 18 18 18 27 3 3 17 11 11 11 19 19 49 21 21 22 21 21 23 2 2 4 24 24 30 29 29 31 3 3 12 5 5 11 32 32 32 55 55 56 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 28 31 14 17 17 16 18 18 21 28 28 32 34 34 7 31 31 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 24 43 44 43 44 44 22 23 23 20 25 45 25 45 45 19 46 47 46 47 47 26 27 27 18 26 26 27 48 48 17 29 29 19 49 50 49 50 50 22 51 51 23 52 52 4 10 10 30 53 53 31 54 54 12 30 30 11 33 33 55 56 57 56 57 57 110.7866 106.1783 109.9083 112.2797 112.1992 111.0718 116.8099 116.2154 122.1835 111.376 126.1583 122.9124 117.7898 119.2219 124.6616 116.739 118.5994 110.6183 109.1112 111.1363 108.8779 109.2557 107.7692 110.2338 111.6639 108.9135 109.1204 109.0075 107.8355 110.0076 109.049 111.9098 108.902 108.94 107.9661 110.3287 110.4636 109.3175 109.205 109.2218 108.2652 111.1829 108.3832 113.5312 108.3677 108.879 106.2646 120.5793 124.2635 115.0872 104.4755 109.2083 106.9365 113.3938 112.2535 110.1846 102.2638 110.9452 111.1359 111.8317 112.0588 108.5474 121.852 119.7462 118.3962 118.5908 117.143 124.2662 122.2483 119.6285 118.1231 116.6527 110.2583 133.0534 112.4147 107.3014 110.1602 109.1367 109.2818 108.4492 119.2178 121.3413 119.4117 120.7568 120.8874 118.3535 121.6639 109.3848 128.9513 106.7505 125.5407 127.7088 105.2688 128.4593 126.2719 117.4292 111.5435 131.0265 122.6601 121.7746 115.564 108.7596 113.6529 108.7629 108.9958 107.4566 109.0329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D152 D153 D154 D155 28 28 28 19 19 31 31 24 24 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 21 21 21 28 28 28 20 20 28 28 20 20 21 21 32 32 32 34 34 34 25 25 34 34 6 6 7 7 8 8 8 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 8 8 43 43 44 44 9 9 23 23 9 9 22 22 2 2 2 25 25 25 45 45 45 2 2 2 20 20 20 45 45 45 10 10 27 27 10 10 26 26 1 1 18 18 18 18 48 48 3 3 17 17 24 24 53 53 29 29 54 54 5 5 5 11 11 11 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 32 32 32 32 32 32 19 19 19 28 28 24 24 31 31 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 28 28 28 28 25 25 25 25 25 25 32 32 32 32 31 31 31 31 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 20 25 45 4 10 17 29 12 30 15 35 36 15 35 36 16 37 38 16 37 38 24 43 44 24 43 44 13 39 40 13 39 40 14 41 42 14 41 42 22 23 22 23 19 46 47 19 46 47 26 27 26 27 2 4 2 4 19 49 50 19 49 50 5 33 5 33 3 30 3 30 9 39 40 9 39 40 9 39 40 9 41 42 9 41 42 9 41 42 3 29 3 29 3 29 1 26 1 26 27 48 27 48 10 46 47 10 46 47 10 46 47 11 49 50 11 49 50 11 49 50 22 51 22 51 23 52 23 52 21 51 21 51 21 52 21 52 30 53 30 53 31 54 31 54 3 12 3 12 55 56 57 55 56 57 11.2585 -110.3548 130.4329 175.2207 -4.8477 -177.905 0.2087 -179.9792 -0.2722 58.8774 178.628 -62.6712 -175.4858 -55.7352 62.9656 -58.6239 62.8455 -178.1764 175.6934 -62.8371 56.141 76.8328 -164.1605 -46.3455 -158.7896 -39.7829 78.0321 56.7229 176.0934 -64.5265 -166.7971 -47.4266 71.9534 -56.8868 63.9554 -177.0131 166.353 -72.8048 46.2267 164.6193 -12.1851 -61.1251 122.0706 -175.0563 -55.67 65.2027 10.6969 130.0832 -109.0442 174.7309 -4.3885 -11.9082 168.9723 -4.2653 175.6598 -178.2336 1.6916 -111.34 8.6534 126.5227 65.4636 -174.543 -56.6737 -1.5868 178.8047 -178.3467 2.0448 179.7026 0.0639 -0.3355 -179.9742 -57.8025 -177.2626 65.2082 -177.6932 62.8466 -54.6825 64.849 -54.6112 -172.1404 57.5321 -64.0593 177.716 -65.4378 172.9708 54.7461 177.0275 55.4361 -62.7886 -155.3958 27.0262 85.5884 -91.9897 -29.5895 152.8325 1.3661 -178.5739 178.4501 -1.4898 176.9668 -3.1698 0.0044 179.8678 -12.7057 -131.4675 106.3874 106.1042 -12.6576 -134.8027 -128.2184 113.0198 -9.1253 -58.8465 -177.7703 63.7873 -174.8949 66.1813 -52.2612 58.3311 -60.5927 -179.0352 -179.9614 2.0175 -0.8304 -178.8515 178.5877 -0.8661 -0.5621 179.9841 -178.0061 0.0537 1.9346 179.9944 0.9893 -179.5433 -178.8761 0.5913 -0.074 179.8748 177.6187 -2.4325 -0.0894 179.948 179.9633 0.0006 0.2258 179.8811 -179.8104 -0.1551 59.1746 -179.2213 -57.5673 -121.2131 0.391 122.045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00067 0.00078 0.00155 0.00309 0.00387 0.00484 0.00513 0.00560 0.00625 0.00661 0.00750 0.00816 0.01001 0.01138 0.01178 0.01205 0.01258 0.01439 0.01678 0.01724 0.01811 0.01848 0.01913 0.02054 0.02165 0.02187 0.02429 0.02434 0.02627 0.02695 0.03516 0.03635 0.03971 0.04117 0.04161 0.04184 0.04230 0.04359 0.04447 0.04526 0.04565 0.04712 0.04790 0.04856 0.05161 0.05336 0.05390 0.05588 0.05765 0.05856 0.06198 0.06381 0.06795 0.07148 0.07512 0.07684 0.08181 0.08464 0.08496 0.08865 0.09128 0.09173 0.09333 0.09445 0.09521 0.10011 0.10697 0.11480 0.11786 0.11873 0.11963 0.12262 0.12545 0.12593 0.12879 0.13690 0.13844 0.13895 0.14627 0.15101 0.16117 0.17553 0.17859 0.18456 0.18482 0.19089 0.19383 0.19923 0.20337 0.20539 0.20729 0.21287 0.22091 0.22332 0.22429 0.22592 0.23335 0.23837 0.24133 0.24138 0.25154 0.25316 0.25674 0.25883 0.27123 0.27552 0.28371 0.28529 0.28799 0.29025 0.29878 0.30217 0.30262 0.30912 0.31767 0.32094 0.32624 0.32872 0.32966 0.33162 0.33359 0.33463 0.33604 0.33766 0.34128 0.34186 0.34217 0.34238 0.34406 0.34497 0.34841 0.34912 0.34982 0.35092 0.35193 0.35549 0.35621 0.35988 0.36853 0.36993 0.37386 0.37782 0.37841 0.38251 0.38526 0.38632 0.39478 0.40814 0.41447 0.43958 0.44181 0.45485 0.45989 0.46932 0.47508 0.48403 0.48609 0.52026 0.52754 0.56397 0.58034 0.73771 0.79878 0.84280 Angle between quadratic step and forces= 80.80 degrees. 1 2 0.00002168 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 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.56897 2.74094 2.57529 2.57276 2.56791 2.29758 2.32940 2.34361 2.33788 2.77241 2.77092 2.75525 2.76470 2.78561 2.66696 2.76232 2.67228 2.60130 2.73779 2.57590 1.90761 2.66841 2.88519 2.06755 2.08943 2.88206 2.08914 2.06901 2.06647 2.08619 2.08447 2.05851 2.82805 2.07426 2.08789 2.65992 2.65124 2.91056 2.88762 2.06256 2.06779 2.06868 2.65657 2.64670 2.61021 2.63807 2.04692 2.59795 2.06434 2.07242 2.04076 2.04626 2.67975 2.03870 2.58906 2.03866 2.86732 2.06645 2.06349 2.06623 1.93359 1.85316 1.91826 1.95965 1.95825 1.93857 2.03872 2.02834 2.13250 1.94388 2.20188 2.14523 2.05582 2.08081 2.17576 2.03748 2.06995 1.93065 1.90435 1.93969 1.90028 1.90687 1.88093 1.92394 1.94890 1.90090 1.90451 1.90254 1.88208 1.92000 1.90326 1.95320 1.90070 1.90136 1.88436 1.92560 1.92795 1.90795 1.90599 1.90628 1.88958 1.94051 1.89164 1.98149 1.89137 1.90030 1.85467 2.10451 2.16881 2.00865 1.82344 1.90604 1.86639 1.97910 1.95919 1.92308 1.78484 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-3.14123 -0.00475 1.02760 3.11765 -1.09382 -3.06280 -0.97276 1.09896 -1.02318 1.09686 -3.10976 3.06643 -1.09672 0.97984 1.34099 -2.86514 -0.80888 -2.77140 -0.69434 1.36192 0.99000 3.07341 -1.12620 -2.91116 -0.82775 1.25583 -0.99286 1.11623 -3.08946 2.90341 -1.27068 0.80681 2.87315 -0.21267 -1.06683 2.13053 -3.05530 -0.97162 1.13801 0.18670 2.27039 -1.90317 3.04962 -0.07660 -0.20785 2.94911 -0.07445 3.06584 -3.11076 0.02952 -1.94328 0.15100 2.20821 1.14254 -3.04637 -0.98916 -0.02769 3.12074 -3.11274 0.03568 3.13640 0.00111 -0.00586 -3.14114 -1.00884 -3.09382 1.13810 -3.10133 1.09688 -0.95439 1.13183 -0.95315 -3.00442 1.00412 -1.11804 3.10173 -1.14211 3.01891 0.95550 3.08971 0.96754 -1.09587 -2.71218 0.47169 1.49379 -1.60553 -0.51644 2.66742 0.02384 -3.11670 3.11454 -0.02600 3.08865 -0.05532 0.00008 3.13929 -0.22177 -2.29455 1.85680 1.85186 -0.22093 -2.35276 -2.23784 1.97256 -0.15928 -1.02706 -3.10267 1.11330 -3.05249 1.15508 -0.91213 1.01807 -1.05754 -3.12475 -3.14092 0.03521 -0.01449 -3.12155 3.11694 -0.01512 -0.00981 3.14132 -3.10679 0.00094 0.03377 3.14149 0.01727 -3.13362 -3.12198 0.01032 -0.00129 3.13941 3.10003 -0.04246 -0.00156 3.14068 3.14095 0.00001 0.00394 3.13952 -3.13828 -0.00271 1.03276 -3.12803 -1.00477 -2.11560 0.00680 2.13006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000140 0.000022 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.882826e-12 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 25 25 26 27 29 29 30 30 32 33 33 33 22 19 28 24 31 28 32 12 12 13 14 17 15 16 18 20 21 28 25 32 34 31 15 35 36 16 37 38 39 40 41 42 24 43 44 22 23 20 25 45 46 47 26 27 26 27 48 29 49 50 51 52 30 53 31 54 33 55 56 57 1.3594 1.4504 1.3628 1.3614 1.3589 1.2158 1.2327 1.2402 1.2372 1.4671 1.4663 1.458 1.463 1.4741 1.4113 1.4618 1.4141 1.3765 1.4488 1.3631 1.0095 1.4121 1.5268 1.0941 1.1057 1.5251 1.1055 1.0949 1.0935 1.104 1.1031 1.0893 1.4965 1.0977 1.1049 1.4076 1.403 1.5402 1.5281 1.0915 1.0942 1.0947 1.4058 1.4006 1.3813 1.396 1.0832 1.3748 1.0924 1.0967 1.0799 1.0828 1.4181 1.0788 1.3701 1.0788 1.5173 1.0935 1.092 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 24 13 13 14 15 15 16 20 20 21 25 25 32 6 6 7 8 8 8 15 15 35 8 8 8 16 16 37 9 9 9 13 13 39 9 9 9 14 14 41 8 8 8 24 24 43 9 9 22 2 2 2 20 20 25 10 10 10 19 19 46 10 10 26 1 1 18 18 18 27 3 3 17 11 11 11 19 19 49 21 21 22 21 21 23 2 2 4 24 24 30 29 29 31 3 3 12 5 5 11 32 32 32 55 55 56 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 28 31 14 17 17 16 18 18 21 28 28 32 34 34 7 31 31 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 24 43 44 43 44 44 22 23 23 20 25 45 25 45 45 19 46 47 46 47 47 26 27 27 18 26 26 27 48 48 17 29 29 19 49 50 49 50 50 22 51 51 23 52 52 4 10 10 30 53 53 31 54 54 12 30 30 11 33 33 55 56 57 56 57 57 110.7866 106.1783 109.9083 112.2797 112.1992 111.0718 116.8099 116.2154 122.1835 111.376 126.1583 122.9124 117.7898 119.2219 124.6616 116.739 118.5994 110.6183 109.1112 111.1363 108.8779 109.2557 107.7692 110.2338 111.6639 108.9135 109.1204 109.0075 107.8355 110.0076 109.049 111.9098 108.902 108.94 107.9661 110.3287 110.4636 109.3175 109.205 109.2218 108.2652 111.1829 108.3832 113.5312 108.3677 108.879 106.2646 120.5793 124.2635 115.0872 104.4755 109.2083 106.9365 113.3938 112.2535 110.1846 102.2638 110.9452 111.1359 111.8317 112.0588 108.5474 121.852 119.7462 118.3962 118.5908 117.143 124.2662 122.2483 119.6285 118.1231 116.6527 110.2583 133.0534 112.4147 107.3014 110.1602 109.1367 109.2818 108.4492 119.2178 121.3413 119.4117 120.7568 120.8874 118.3535 121.6639 109.3848 128.9513 106.7505 125.5407 127.7088 105.2688 128.4593 126.2719 117.4292 111.5435 131.0265 122.6601 121.7746 115.564 108.7596 113.6529 108.7629 108.9958 107.4566 109.0329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D151 D152 D153 D154 28 28 28 19 19 31 31 24 24 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 21 21 21 28 28 28 20 20 28 28 20 20 21 21 32 32 32 34 34 34 25 25 34 34 6 6 7 7 8 8 8 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 8 8 43 43 44 44 9 9 23 23 9 9 22 22 2 2 2 25 25 25 45 45 45 2 2 2 20 20 20 45 45 45 10 10 27 27 10 10 26 26 1 1 18 18 18 18 48 48 3 3 17 17 24 24 53 53 29 29 54 54 5 5 5 11 11 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 32 32 32 32 32 19 19 19 28 28 24 24 31 31 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 28 28 28 28 25 25 25 25 25 25 32 32 32 32 31 31 31 31 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 20 25 45 4 10 17 29 12 30 15 35 36 15 35 36 16 37 38 16 37 38 24 43 44 24 43 44 13 39 40 13 39 40 14 41 42 14 41 42 22 23 22 23 19 46 47 19 46 47 26 27 26 27 2 4 2 4 19 49 50 19 49 50 5 33 5 33 3 30 3 30 9 39 40 9 39 40 9 39 40 9 41 42 9 41 42 9 41 42 3 29 3 29 3 29 1 26 1 26 27 48 27 48 10 46 47 10 46 47 10 46 47 11 49 50 11 49 50 11 49 50 22 51 22 51 23 52 23 52 21 51 21 51 21 52 21 52 30 53 30 53 31 54 31 54 3 12 3 12 55 56 57 55 56 11.2585 -110.3548 130.4329 175.2207 -4.8477 -177.905 0.2087 -179.9792 -0.2722 58.8774 178.628 -62.6712 -175.4858 -55.7352 62.9656 -58.6239 62.8455 -178.1764 175.6934 -62.8371 56.141 76.8328 -164.1605 -46.3455 -158.7896 -39.7829 78.0321 56.7229 176.0934 -64.5265 -166.7971 -47.4266 71.9534 -56.8868 63.9554 -177.0131 166.353 -72.8048 46.2267 164.6193 -12.1851 -61.1251 122.0706 -175.0563 -55.67 65.2027 10.6969 130.0832 -109.0442 174.7309 -4.3885 -11.9082 168.9723 -4.2653 175.6598 -178.2336 1.6916 -111.34 8.6534 126.5227 65.4636 -174.543 -56.6737 -1.5868 178.8047 -178.3467 2.0448 179.7026 0.0639 -0.3355 -179.9742 -57.8025 -177.2626 65.2082 -177.6932 62.8466 -54.6825 64.849 -54.6112 -172.1404 57.5321 -64.0593 177.716 -65.4378 172.9708 54.7461 177.0275 55.4361 -62.7886 -155.3958 27.0262 85.5884 -91.9897 -29.5895 152.8325 1.3661 -178.5739 178.4501 -1.4898 176.9668 -3.1698 0.0044 179.8678 -12.7057 -131.4675 106.3874 106.1042 -12.6576 -134.8027 -128.2184 113.0198 -9.1253 -58.8465 -177.7703 63.7873 -174.8949 66.1813 -52.2612 58.3311 -60.5927 -179.0352 -179.9614 2.0175 -0.8304 -178.8515 178.5877 -0.8661 -0.5621 179.9841 -178.0061 0.0537 1.9346 179.9944 0.9893 -179.5433 -178.8761 0.5913 -0.074 179.8748 177.6187 -2.4325 -0.0894 179.948 179.9633 0.0006 0.2258 179.8811 -179.8104 -0.1551 59.1746 -179.2213 -57.5673 -121.2131 0.391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d,p) (6D, 7F) 57 57 57 1.00e+00 60 F 0.4360861 0.0276622 0.0265468 1 -1639.58224152 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 3.15D+02 9.24D+00. AX will form 96 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 7.92D+01 4.23D+00. 171 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 8.77D-01 1.17D-01. 171 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 4.82D-03 7.57D-03. 171 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 1.14D-05 2.68D-04. 124 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.28D-08 8.80D-06. 23 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 1.23D-11 4.30D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 1.11D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1005 with 174 vectors. Isotropic polarizability for W= 0.000000 367.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.50283 2.51227 2.52406 2.53613 2.53940 2.55439 2.56049 2.56946 2.57282 2.58291 2.58592 2.58943 2.60082 2.61623 2.61800 2.63110 2.63425 2.64275 2.65211 2.65615 2.66276 2.67268 2.67736 2.67983 2.68384 2.68972 2.69746 2.70241 2.71097 2.71771 2.72562 2.73545 2.74083 2.75306 2.76260 2.76600 2.77318 2.78647 2.79831 2.80564 2.81620 2.81888 2.82952 2.83150 2.84731 2.85862 2.86169 2.86393 2.86492 2.86901 2.87506 2.88055 2.89739 2.90932 2.91084 2.92437 2.93775 2.94868 2.95274 2.97045 2.98672 3.00021 3.01212 3.03880 3.06508 3.06826 3.08015 3.08939 3.12506 3.13081 3.14565 3.17061 3.20498 3.20981 3.22640 3.24732 3.25774 3.27267 3.28518 3.28968 3.30209 3.32162 3.32768 3.34203 3.34933 3.36363 3.42399 3.42511 3.43614 3.43977 3.46035 3.46971 3.47803 3.49306 3.50079 3.50353 3.53311 3.53332 3.67296 3.70440 3.76305 3.83054 4.00793 4.03621 4.05020 4.07532 4.07944 4.11886 4.12838 4.13200 4.15279 4.17507 4.25718 4.26980 4.28705 4.33409 4.37462 4.39229 4.40627 4.41268 4.44038 4.46679 4.50754 4.57516 4.58212 4.64645 4.67599 4.68954 4.72208 4.73871 4.76970 4.83415 5.59447 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 F O O O O O O N N N N N C C 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 -0.305060 -0.506348 -0.457432 -0.541098 -0.568048 -0.441952 -0.437528 -0.453494 -0.532659 -0.602352 -0.519528 0.328310 -0.045392 -0.033869 -0.039486 -0.059374 -0.094549 0.249002 0.123741 -0.050356 0.317755 0.313662 -0.156071 0.341667 -0.050537 -0.172067 -0.153915 0.796118 -0.140899 -0.078916 0.520886 0.569073 -0.394794 0.290873 0.116338 0.094643 0.093740 0.118528 0.124001 0.102086 0.099199 0.126989 0.153274 0.122609 0.146187 0.154481 0.155866 0.116994 0.152218 0.134516 0.134605 0.117066 0.139951 0.157940 0.149742 0.124219 0.149444 -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 F O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.305060 -0.506348 -0.457432 -0.541098 -0.568048 -0.441952 -0.437528 -0.453494 -0.532659 -0.602352 -0.228655 0.328310 0.165589 0.178399 0.186600 0.166814 0.181335 0.249002 0.269928 0.259992 0.317755 0.313662 -0.039077 0.341667 0.236197 -0.037463 -0.036849 0.796118 -0.000948 0.079024 0.520886 0.569073 0.028611 0.00000 423.505 96.740 300.444 -99.033 16.231 378.374 438.048 97.001 377.892 -82.682 50.265 453.597 -0.0023 -0.0008 0.0006 0.8214 2.0436 4.6372 10.3382 12.7280 16.9579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0647 12.5413 16.9407 26.8931 29.8259 33.0714 40.8641 48.6497 55.6553 68.4632 77.6956 81.1629 91.1913 102.4504 128.0326 136.0247 147.1140 162.1500 180.1791 200.1695 222.7465 249.2846 261.8938 265.1525 268.8368 287.2778 294.3721 298.7219 308.9052 330.8845 354.6068 367.0049 398.9410 416.6557 429.0510 460.6700 472.1414 474.8578 480.8102 499.4391 510.5696 515.0351 564.6366 576.3698 593.6451 602.9123 612.2659 623.6195 633.0939 648.2158 649.7514 669.6484 702.1947 710.6789 731.6108 734.9365 744.5953 747.2174 770.8563 813.1785 815.4972 822.4720 832.4696 857.4789 871.3471 871.6734 887.5600 916.4956 919.7641 934.7317 941.1507 955.2990 978.1967 984.1208 994.6838 1010.4583 1014.1943 1030.0909 1034.2638 1037.3458 1054.3788 1057.4318 1067.4822 1087.6385 1095.0293 1119.9389 1127.2345 1134.1379 1141.9471 1153.2938 1170.9198 1173.5869 1198.6852 1208.1197 1216.8345 1222.2413 1233.8253 1235.9824 1244.8186 1255.2702 1266.0891 1276.5478 1277.3627 1296.4992 1299.7966 1317.1478 1333.3419 1338.3334 1341.8897 1357.3444 1369.1980 1377.6409 1380.8876 1385.7858 1403.5386 1407.9251 1411.6455 1420.5993 1423.7083 1432.1418 1446.9081 1453.9078 1476.4738 1477.3612 1481.6369 1483.2605 1492.6469 1494.8471 1498.1855 1504.9848 1514.9588 1532.1099 1535.4231 1551.7221 1558.8047 1579.9448 1613.7087 1625.6884 1675.4502 1741.3078 1808.7605 2944.5143 2949.1517 2959.0104 2962.9899 2974.6257 3050.7534 3051.9942 3057.3763 3064.0889 3085.4088 3094.4340 3100.7884 3101.2983 3120.1296 3137.0746 3137.4478 3150.9663 3155.1160 3221.2908 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12.6616 7.3917 6.5474 6.8962 8.4539 12.2975 1.0722 1.0716 1.0708 1.0712 1.0733 1.0669 1.0888 1.0587 1.0354 1.0905 1.0906 1.0904 1.1077 1.0892 1.0980 1.1013 1.1051 1.0896 1.0875 1.0937 1.0915 1.0944 1.1025 1.0783 0.0004 0.0006 0.0014 0.0021 0.0026 0.0036 0.0057 0.0058 0.0027 0.0194 0.0133 0.0132 0.0237 0.0291 0.0761 0.0594 0.0926 0.0835 0.1098 0.1081 0.1369 0.2536 0.2395 0.1291 0.1955 0.1390 0.1682 0.1740 0.2233 0.2312 0.2871 0.2526 0.4530 0.3488 0.2888 0.3204 0.5889 0.3556 0.2440 0.4340 0.5874 0.8341 1.1878 1.1881 0.9606 0.9749 0.9062 0.8777 0.6090 1.1221 0.8221 0.9781 1.5747 1.4420 1.3291 3.6467 1.1503 3.1135 2.0623 0.7600 3.1871 0.8073 0.5575 1.8923 0.6635 0.6169 1.7829 1.0717 0.6798 0.7626 1.3205 1.4490 2.2847 1.4373 3.5101 1.0614 1.1817 1.5317 1.9067 0.8135 1.4315 1.1854 1.5735 1.2036 2.5335 1.8974 1.8469 1.7636 1.9561 2.7911 2.4073 1.8997 2.0343 1.6651 2.4387 1.8617 0.9935 1.0999 2.7902 1.8394 1.7826 1.6438 2.1815 1.5072 1.5015 1.4811 1.8843 1.4880 2.0102 2.8971 1.9903 1.6447 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