Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 3-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 118 118 (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) Geom=AllCheckpoint Guess=Read NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764.4797000000004 AuxInfo=1/0/N:1;2;3;4;5;6;7;10;11;12;13;14;15;16;17;18;19;20;21;23;25;29;30;31;32;33;35;37;38;39;40;45;46;49;50;51;52;54;55;56;57;58;59;8;22;24;28;9;26;27;34;36;41;42;43;44;47;48;53;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/rA:118nC0C0C0C0C0C0C0N0O0C0C0C0C0C0C0C0C0C0C0C0C0N0C0N0C0O0O0N0C0C0C0C0C0O0C0O0C0C0C0C0O0O0O0O0C0C0O0O0C0C0C0C0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-8.9523,-3.6868,-.4458;-6.9373,.071,-.425;-6.1338,-1.106,-.4012;-10.3196,-3.7425,-.7221;-8.9842,-1.2645,-.7351;-8.228,-2.4588,-.5069;-9.7428,-5.8903,-.503;-6.4618,1.3389,-.2462;-10.8548,-4.9959,-.6716;-8.329,-.0109,-.6428;-6.8098,-2.3608,-.4085;-10.3734,-1.3501,-1.045;-8.6075,-5.013,-.1674;-11.0548,-2.5884,-1.0444;-10.831,-3.2033,4.0847;-5.9557,1.823,.9238;-10.2631,-1.9867,4.9274;-9.9137,.6898,4.9614;-10.4932,-.5921,4.216;-4.7219,-1.076,-.4074;-10.3597,-4.6492,4.5027;-2.7536,.1939,-.038;-9.1401,1.698,4.0271;-4.0166,-.0583,-.0601;-5.5921,3.1743,1.049;-10.0778,-6.9308,.4465;-12.27,-3.1303,4.1169;-.0117,.2013,.7553;-10.1084,-6.688,1.7663;-13.1276,-2.8217,3.0976;-11.03,-5.9274,2.3797;-11.1612,-5.8341,3.8358;-6.4166,3.3882,3.2821;-7.5471,-5.46,.324;-5.8272,3.894,2.1742;-5.8318,1.0362,1.8955;-2.2958,1.2203,.8675;-1.7726,-.4129,-.9071;-8.4226,2.938,4.6829;-7.6862,3.6547,3.6311;-12.7077,-2.4453,1.9788;-9.0168,1.1629,-.7309;-6.0673,-3.4973,-.3419;-11.1021,-.2542,-1.3875;-.5412,-.9011,-.1044;-1.0589,.7439,1.6729;-9.9376,-.6894,2.8971;-10.0436,2.1938,3.0293;-9.4812,-6.6159,-1.8509;-12.4995,-2.6619,-1.3828;-10.7852,-2.0012,6.4003;-11.0254,1.4291,5.7755;-12.5888,-5.8101,4.0903;-8.821,-4.849,4.3205;1.2594,-.1476,1.4486;-4.9435,3.8501,-.0777;-14.5735,-2.9282,3.3383;-7.5612,2.5987,5.9405;-13.0459,-6.1317,5.4173;-6.4863,1.9652,-1.0382;-10.5111,-3.0781,3.0502;-9.1834,-2.1205,4.9939;-9.1698,.3124,5.6629;-11.5652,-.4271,4.1077;-4.1129,-1.9271,-.7119;-10.5833,-4.7008,5.5683;-8.3607,1.1069,3.5462;-9.3312,-7.1397,2.3827;-11.6757,-5.3823,1.6911;-10.7564,-6.7466,4.2734;-5.8369,2.7298,3.9291;-5.5244,4.941,2.189;-1.9775,2.043,.2272;-3.1149,1.3637,1.5722;-2.2654,-1.2914,-1.3234;-1.4408,.3895,-1.5661;-9.154,3.6547,5.0566;-8.1261,4.4661,3.0512;-9.2078,1.4889,.1516;-5.9167,-3.7277,.5778;-11.3998,.1935,-.5922;.2459,-1.1239,-.8249;-.8884,-1.675,.5802;-.6189,1.6255,2.1392;-1.3796,-.0959,2.2892;-9.8375,-1.6141,2.6594;-10.797,2.6073,3.457;-9.5114,-7.6942,-1.6949;-10.2478,-6.3313,-2.5715;-8.5005,-6.3313,-2.2323;-13.0866,-2.6917,-.4649;-12.7811,-1.7851,-1.9659;-12.6907,-3.5627,-1.9659;-10.9033,-3.0321,6.7337;-10.0693,-1.4907,7.0445;-11.747,-1.4907,6.4499;-10.8381,1.3046,6.8421;-11.0136,2.4901,5.526;-11.9993,1.008,5.526;-8.3443,-4.9109,5.2988;-8.6372,-5.7703,3.7678;-8.408,-4.0052,3.7678;1.1082,-.1061,2.5273;1.5646,-1.1542,1.163;2.0357,.5623,1.163;-4.5461,3.1058,-.7678;-5.6722,4.4736,-.5957;-4.1296,4.4736,.2924;-14.7631,-2.9421,4.4116;-15.0802,-2.0731,2.8909;-14.9495,-3.8483,2.8909;-7.487,1.5166,6.0489;-6.5634,3.0213,5.8223;-8.0319,3.0213,6.8282;-13.0865,-7.2146,5.5352;-12.3572,-5.7121,6.1506;-14.0401,-5.7121,5.5709;.2417,.9548,.1324; g16 Output=mol.log NProcShared=56 Mem=64Gb 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=6,29=7,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,6=8,8=3,13=1,38=6,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=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=2,14=-2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=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** Charge = 1 Multiplicity = 1 Z-Matrix found in chk file. C,0,-8.9523,-3.6868,-0.4458 C,0,-6.9373,0.071,-0.425 C,0,-6.1338,-1.106,-0.4012 C,0,-10.3196,-3.7425,-0.7221 C,0,-8.9842,-1.2645,-0.7351 C,0,-8.228,-2.4588,-0.5069 C,0,-9.7428,-5.8903,-0.503 N,0,-6.4618,1.3389,-0.2462 O,0,-10.8548,-4.9959,-0.6716 C,0,-8.329,-0.0109,-0.6428 C,0,-6.8098,-2.3608,-0.4085 C,0,-10.3734,-1.3501,-1.045 C,0,-8.6075,-5.013,-0.1674 C,0,-11.0548,-2.5884,-1.0444 C,0,-10.831,-3.2033,4.0847 C,0,-5.9557,1.823,0.9238 C,0,-10.2631,-1.9867,4.9274 C,0,-9.9137,0.6898,4.9614 C,0,-10.4932,-0.5921,4.216 C,0,-4.7219,-1.076,-0.4074 C,0,-10.3597,-4.6492,4.5027 N,0,-2.7536,0.1939,-0.038 C,0,-9.1401,1.698,4.0271 N,0,-4.0166,-0.0583,-0.0601 C,0,-5.5921,3.1743,1.049 O,0,-10.0778,-6.9308,0.4465 O,0,-12.27,-3.1303,4.1169 N,0,-0.0117,0.2013,0.7553 C,0,-10.1084,-6.688,1.7663 C,0,-13.1276,-2.8217,3.0976 C,0,-11.03,-5.9274,2.3797 C,0,-11.1612,-5.8341,3.8358 C,0,-6.4166,3.3882,3.2821 O,0,-7.5471,-5.46,0.324 C,0,-5.8272,3.894,2.1742 O,0,-5.8318,1.0362,1.8955 C,0,-2.2958,1.2203,0.8675 C,0,-1.7726,-0.4129,-0.9071 C,0,-8.4226,2.938,4.6829 C,0,-7.6862,3.6547,3.6311 O,0,-12.7077,-2.4453,1.9788 O,0,-9.0168,1.1629,-0.7309 O,0,-6.0673,-3.4973,-0.3419 O,0,-11.1021,-0.2542,-1.3875 C,0,-0.5412,-0.9011,-0.1044 C,0,-1.0589,0.7439,1.6729 O,0,-9.9376,-0.6894,2.8971 O,0,-10.0436,2.1938,3.0293 C,0,-9.4812,-6.6159,-1.8509 C,0,-12.4995,-2.6619,-1.3828 C,0,-10.7852,-2.0012,6.4003 C,0,-11.0254,1.4291,5.7755 O,0,-12.5888,-5.8101,4.0903 C,0,-8.821,-4.849,4.3205 C,0,1.2594,-0.1476,1.4486 C,0,-4.9435,3.8501,-0.0777 C,0,-14.5735,-2.9282,3.3383 C,0,-7.5612,2.5987,5.9405 C,0,-13.0459,-6.1317,5.4173 H,0,-6.4863,1.9652,-1.0382 H,0,-10.5111,-3.0781,3.0502 H,0,-9.1834,-2.1205,4.9939 H,0,-9.1698,0.3124,5.6629 H,0,-11.5652,-0.4271,4.1077 H,0,-4.1129,-1.9271,-0.7119 H,0,-10.5833,-4.7008,5.5683 H,0,-8.3607,1.1069,3.5462 H,0,-9.3312,-7.1397,2.3827 H,0,-11.6757,-5.3823,1.6911 H,0,-10.7564,-6.7466,4.2734 H,0,-5.8369,2.7298,3.9291 H,0,-5.5244,4.941,2.189 H,0,-1.9775,2.043,0.2272 H,0,-3.1149,1.3637,1.5722 H,0,-2.2654,-1.2914,-1.3234 H,0,-1.4408,0.3895,-1.5661 H,0,-9.154,3.6547,5.0566 H,0,-8.1261,4.4661,3.0512 H,0,-9.2078,1.4889,0.1516 H,0,-5.9167,-3.7277,0.5778 H,0,-11.3998,0.1935,-0.5922 H,0,0.2459,-1.1239,-0.8249 H,0,-0.8884,-1.675,0.5802 H,0,-0.6189,1.6255,2.1392 H,0,-1.3796,-0.0959,2.2892 H,0,-9.8375,-1.6141,2.6594 H,0,-10.797,2.6073,3.457 H,0,-9.5114,-7.6942,-1.6949 H,0,-10.2478,-6.3313,-2.5715 H,0,-8.5005,-6.3313,-2.2323 H,0,-13.0866,-2.6917,-0.4649 H,0,-12.7811,-1.7851,-1.9659 H,0,-12.6907,-3.5627,-1.9659 H,0,-10.9033,-3.0321,6.7337 H,0,-10.0693,-1.4907,7.0445 H,0,-11.747,-1.4907,6.4499 H,0,-10.8381,1.3046,6.8421 H,0,-11.0136,2.4901,5.526 H,0,-11.9993,1.008,5.526 H,0,-8.3443,-4.9109,5.2988 H,0,-8.6372,-5.7703,3.7678 H,0,-8.408,-4.0052,3.7678 H,0,1.1082,-0.1061,2.5273 H,0,1.5646,-1.1542,1.163 H,0,2.0357,0.5623,1.163 H,0,-4.5461,3.1058,-0.7678 H,0,-5.6722,4.4736,-0.5957 H,0,-4.1296,4.4736,0.2924 H,0,-14.7631,-2.9421,4.4116 H,0,-15.0802,-2.0731,2.8909 H,0,-14.9495,-3.8483,2.8909 H,0,-7.487,1.5166,6.0489 H,0,-6.5634,3.0213,5.8223 H,0,-8.0319,3.0213,6.8282 H,0,-13.0865,-7.2146,5.5352 H,0,-12.3572,-5.7121,6.1506 H,0,-14.0401,-5.7121,5.5709 H,0,0.24172,0.95484,0.13236 Recover connectivity data from disk. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 1 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 7 7 8 8 10 11 12 12 13 14 15 15 15 15 16 16 17 17 17 18 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 25 25 26 27 28 28 28 28 29 29 30 30 31 31 32 32 33 33 33 35 37 37 37 38 38 38 39 39 39 40 42 43 44 45 45 46 46 47 48 49 49 49 50 50 50 51 51 51 52 52 52 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 4 6 13 3 8 10 11 20 9 14 6 10 12 11 9 13 26 49 16 60 42 43 14 44 34 50 17 21 27 61 25 36 19 51 62 19 23 52 63 47 64 24 65 32 54 66 24 37 38 39 48 67 35 56 29 30 45 46 55 118 31 68 41 57 32 69 53 70 35 40 71 72 46 73 74 45 75 76 40 58 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 59 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 1.396 1.427 1.3983 1.4253 1.3659 1.411 1.4253 1.4122 1.3638 1.4058 1.4319 1.4175 1.4259 1.425 1.437 1.4735 1.4479 1.553 1.3636 1.01 1.3633 1.3592 1.4134 1.3599 1.2513 1.4856 1.5852 1.5772 1.4412 1.09 1.405 1.2564 1.5824 1.5628 1.09 1.5921 1.5773 1.5637 1.0899 1.4345 1.09 1.286 1.0899 1.5783 1.5623 1.09 1.2881 1.4433 1.4443 1.5756 1.4345 1.09 1.3562 1.4652 1.3423 1.3674 1.4949 1.4943 1.4893 1.01 1.3432 1.09 1.2529 1.4697 1.465 1.0901 1.4503 1.09 1.353 1.3434 1.09 1.09 1.551 1.09 1.09 1.5489 1.0899 1.0901 1.4705 1.5616 1.0901 1.09 0.96 0.96 0.96 1.0901 1.09 1.0901 1.0899 0.96 0.96 1.0899 1.0899 1.0901 1.09 1.09 1.09 1.0899 1.09 1.09 1.0901 1.09 1.09 1.4399 1.09 1.09 1.09 1.09 1.0899 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.0901 1.09 1.09 estimate 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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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 4 4 6 3 3 8 2 2 11 1 1 9 6 6 10 1 1 5 9 9 9 13 13 26 2 2 16 4 2 2 5 3 3 6 5 5 14 1 1 7 4 4 12 17 17 17 21 21 27 8 8 25 15 15 15 19 19 51 19 19 19 23 23 52 17 17 17 18 18 47 3 3 24 15 15 15 32 32 54 24 24 37 18 18 18 39 39 48 20 16 16 35 7 15 45 45 45 46 46 55 26 26 31 27 27 41 29 29 32 21 21 21 31 31 53 35 35 40 25 25 33 22 22 22 46 46 73 22 22 22 45 45 75 23 23 23 40 40 58 33 33 39 10 11 12 28 28 28 38 38 82 28 28 28 37 37 84 19 23 7 7 7 88 88 89 14 14 14 91 91 92 17 17 17 94 94 95 18 18 18 97 97 98 32 21 21 21 100 100 101 28 28 28 103 103 104 25 25 25 106 106 107 30 30 30 109 109 110 39 39 39 112 112 113 53 53 53 115 115 116 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 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 21 21 21 22 22 22 23 23 23 23 23 23 24 25 25 25 26 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 35 35 35 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 42 43 44 45 45 45 45 45 45 46 46 46 46 46 46 47 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 52 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 58 58 58 59 59 59 59 59 59 6 13 13 8 10 10 11 20 20 9 14 14 10 12 12 5 11 11 13 26 49 26 49 49 16 60 60 7 5 42 42 6 43 43 14 44 44 7 34 34 12 50 50 21 27 61 27 61 61 25 36 36 19 51 62 51 62 62 23 52 63 52 63 63 18 47 64 47 64 64 24 65 65 32 54 66 54 66 66 37 38 38 39 48 67 48 67 67 22 35 56 56 29 30 46 55 118 55 118 118 31 68 68 41 57 57 32 69 69 31 53 70 53 70 70 40 71 71 33 72 72 46 73 74 73 74 74 45 75 76 75 76 76 40 58 77 58 77 77 39 78 78 79 80 81 38 82 83 82 83 83 37 84 85 84 85 85 86 87 88 89 90 89 90 90 91 92 93 92 93 93 94 95 96 95 96 96 97 98 99 98 99 99 59 100 101 102 101 102 102 103 104 105 104 105 105 106 107 108 107 108 108 109 110 111 110 111 111 112 113 114 113 114 114 115 116 117 116 117 117 121.5321 104.068 134.3908 124.6184 120.7081 114.6734 117.3571 123.0923 119.5278 114.4366 121.656 123.8995 118.8915 119.9395 121.1687 117.1636 124.1511 118.6363 104.6182 110.1929 108.6224 117.1788 110.2474 105.8063 124.8253 117.679 117.4957 105.8244 121.1496 117.2322 121.6031 122.2029 118.4756 119.3118 121.4792 121.8983 116.6033 109.2297 128.7537 121.9847 117.8536 121.3435 120.8018 117.1072 107.8759 108.1336 109.8088 105.6123 107.9634 120.929 118.5461 120.5218 112.6631 111.977 107.0435 112.5394 106.2396 105.8008 114.5733 111.4477 105.7221 110.7855 105.535 108.2919 116.5005 107.2928 108.7287 110.1275 106.416 107.4479 124.329 122.9053 112.7657 115.1196 112.3741 103.9568 110.7849 105.8641 108.0588 117.4525 124.9881 117.444 118.6758 108.9072 105.391 107.7177 106.5469 109.3241 134.2129 122.6479 119.3178 118.0317 121.3371 128.3897 111.8812 113.4067 106.5208 113.4102 106.4787 104.3445 124.548 117.6991 117.7529 121.5522 118.5945 119.8514 123.4649 113.6481 122.887 114.9803 114.4119 105.6799 105.2854 108.2083 107.9976 123.3844 118.696 117.9196 123.8134 118.2188 117.9678 111.1198 105.1198 105.1187 107.6975 107.6967 119.9949 111.1359 105.1519 105.1459 107.6595 107.6578 120.0024 108.2958 114.5437 110.768 113.9343 105.1163 103.7025 124.2236 113.0079 122.7684 109.4725 109.4703 109.4722 110.3162 105.9666 105.9742 107.2137 107.2198 120.0001 110.5811 105.8709 105.8809 107.1947 107.1962 120.0026 109.4742 109.4684 109.4719 109.4725 109.4659 109.4794 109.4694 109.4682 109.4703 109.4686 109.4713 109.471 109.4769 109.4692 109.4686 109.4662 109.4711 109.4738 109.479 109.4686 109.4669 109.4716 109.4751 109.4685 109.4741 109.4713 118.0674 109.4705 109.4703 109.4705 109.4726 109.4727 109.4707 109.4732 109.473 109.4685 109.4699 109.4679 109.4748 109.4682 109.4713 109.4671 109.4787 109.4703 109.4717 109.4707 109.4675 109.4703 109.4698 109.4751 109.4739 109.4705 109.4734 109.4753 109.4718 109.4679 109.4684 109.4745 109.4782 109.4779 109.4628 109.464 109.4699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 6 6 13 13 4 4 13 13 4 4 6 6 8 8 10 10 3 3 10 10 3 3 8 8 2 2 20 20 2 2 11 11 1 14 1 1 9 9 10 10 12 12 6 6 12 12 6 6 10 10 1 1 5 5 13 26 49 9 9 26 26 49 49 9 13 49 9 9 9 13 13 13 26 26 26 2 2 60 60 2 5 3 6 5 5 44 44 5 14 4 4 4 12 12 12 21 21 21 27 27 27 61 61 61 17 17 17 27 27 27 61 61 61 17 21 61 8 8 36 36 15 15 15 51 51 51 62 62 62 15 15 15 19 19 19 62 62 62 23 23 23 52 52 52 63 63 63 19 19 19 52 52 52 63 63 63 19 19 19 23 23 23 63 63 63 17 18 64 3 65 15 15 15 54 54 54 66 66 66 15 15 15 32 32 32 66 66 66 37 38 24 24 24 38 38 38 24 24 24 37 37 37 18 18 18 48 48 48 67 67 67 18 39 67 16 16 56 56 16 16 16 35 35 35 7 7 15 15 46 46 46 55 55 55 118 118 118 45 45 45 55 55 55 118 118 118 45 45 45 46 46 46 118 118 118 26 26 68 68 27 27 27 41 41 41 29 29 29 69 69 69 21 31 70 40 40 71 71 35 35 71 71 22 22 22 73 73 73 74 74 74 22 22 22 75 75 75 76 76 76 23 23 58 58 77 77 23 23 23 40 40 40 77 77 77 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 26 26 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 53 53 53 4 4 4 4 6 6 6 6 13 13 13 13 3 3 3 3 8 8 8 8 10 10 10 10 11 11 11 11 20 20 20 20 9 9 14 14 14 14 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 13 13 13 13 13 13 26 26 26 49 49 49 49 49 49 49 49 49 16 16 16 16 42 42 43 43 14 14 14 14 44 44 50 50 50 50 50 50 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 27 27 27 25 25 25 25 19 19 19 19 19 19 19 19 19 51 51 51 51 51 51 51 51 51 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 52 52 52 52 52 52 52 52 52 47 47 47 24 24 32 32 32 32 32 32 32 32 32 54 54 54 54 54 54 54 54 54 24 24 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 48 48 48 35 35 35 35 56 56 56 56 56 56 29 29 30 30 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 55 55 55 55 55 55 55 55 55 31 31 31 31 57 57 57 57 57 57 32 32 32 32 32 32 53 53 53 35 35 35 35 40 40 40 40 46 46 46 46 46 46 46 46 46 45 45 45 45 45 45 45 45 45 40 40 40 40 40 40 58 58 58 58 58 58 58 58 58 59 59 59 9 14 9 14 5 11 5 11 7 34 7 34 11 20 11 20 16 60 16 60 5 42 5 42 6 43 6 43 24 65 24 65 7 7 12 50 12 50 1 11 1 11 2 42 2 42 14 44 14 44 3 43 3 43 4 4 4 1 34 1 34 1 34 29 29 29 88 89 90 88 89 90 88 89 90 25 36 25 36 79 79 80 80 4 50 4 50 81 81 91 92 93 91 92 93 19 51 62 19 51 62 19 51 62 32 54 66 32 54 66 32 54 66 30 30 30 35 56 35 56 18 47 64 18 47 64 18 47 64 94 95 96 94 95 96 94 95 96 17 47 64 17 47 64 17 47 64 39 48 67 39 48 67 39 48 67 97 98 99 97 98 99 97 98 99 86 86 86 22 22 31 53 70 31 53 70 31 53 70 100 101 102 100 101 102 100 101 102 20 20 46 73 74 46 73 74 45 75 76 45 75 76 40 58 77 40 58 77 40 58 77 87 87 87 33 72 33 72 106 107 108 106 107 108 31 68 41 57 38 82 83 38 82 83 38 82 83 37 84 85 37 84 85 37 84 85 103 104 105 103 104 105 103 104 105 32 69 32 69 109 110 111 109 110 111 21 53 70 21 53 70 59 59 59 25 72 25 72 39 78 39 78 28 84 85 28 84 85 28 84 85 28 82 83 28 82 83 28 82 83 33 78 33 78 33 78 112 113 114 112 113 114 112 113 114 115 116 117 177.5703 -1.4433 -1.4807 179.5058 5.9432 -171.4712 -175.3451 7.2405 9.4327 -168.5143 -169.4353 12.6177 171.0018 -10.7476 -8.9411 169.3094 -67.8394 112.1639 112.1067 -67.8901 5.1923 -176.198 -174.7561 3.8537 3.2665 -177.8741 -175.0491 3.8103 20.5765 -159.4301 -161.2092 18.7842 -7.1512 171.8372 -1.7476 177.8724 179.3345 -1.0456 172.49 -9.9479 -7.3156 170.2465 4.4931 -174.0555 -175.7037 5.7477 4.415 -173.9332 -175.3862 6.2657 -176.4796 4.6703 6.1415 -172.7086 12.2016 138.992 -105.5281 -13.7045 164.4079 -136.0435 42.0689 102.9081 -78.9795 -75.9666 43.4479 166.7926 -124.3925 -4.3813 115.6126 121.5182 -118.4705 1.5234 -6.1008 113.9104 -126.0957 -174.6094 4.7505 5.3874 -175.2527 -81.9141 96.6889 88.1368 -92.97 0.2359 -179.3861 178.6675 -0.9545 -84.1151 97.4604 82.349 -157.6534 -37.6574 -98.0422 21.9554 141.9513 165.4297 -66.5129 49.0075 -70.1606 57.8968 173.4173 46.3662 174.4236 -70.0559 168.326 -63.5887 53.0096 44.8973 172.9825 -70.4192 -71.2714 56.8138 173.4121 110.1649 -121.149 -6.4727 140.6661 -38.7352 -38.6812 141.9175 -178.0147 -54.1012 61.8206 54.2235 178.137 -65.9412 -61.114 62.7995 178.7213 33.7606 153.759 -86.2473 161.8837 -78.1179 41.8758 -82.5143 37.4842 157.4779 134.7289 12.2839 -103.8766 -98.4809 139.0741 22.9135 18.9647 -103.4803 140.3591 -174.9237 61.4351 -55.7638 57.9463 -65.6949 177.1062 -59.0512 177.3076 60.1086 110.4665 -129.5393 -9.5366 -120.7029 -0.7087 119.2939 -5.4135 114.5806 -125.4167 18.8554 146.5771 -97.9112 -177.0048 3.0012 64.1731 -57.8892 -176.5636 -64.7029 173.2348 54.5603 178.3887 56.3264 -62.3481 109.689 -130.3103 -10.3119 -119.975 0.0257 120.0241 -4.4253 115.5754 -124.4262 -156.8264 27.1894 133.0047 -110.768 16.7791 -50.7021 65.5252 -166.9278 -132.8759 -16.6675 110.921 51.1396 167.348 -65.0635 175.329 46.9605 -69.8909 -60.4447 171.1868 54.3354 56.7693 -71.5992 171.5494 57.3279 -72.6062 171.9984 0.6559 -179.3502 -179.9354 0.0585 -17.959 102.0484 -137.9535 162.6121 -77.3805 42.6176 69.7374 -110.266 -5.9558 174.5505 56.307 172.0388 -59.4362 -173.8713 -58.1395 70.3855 -59.6672 56.0646 -175.4104 -56.0145 -171.8028 59.781 174.1656 58.3774 -70.0389 59.9853 -55.803 175.7808 -118.7093 1.2914 121.2952 10.3367 130.3374 -109.6588 125.7894 -114.2099 5.7939 170.7294 -9.2689 -9.2672 170.7345 17.9917 137.9874 -102.0121 -161.5108 -41.5151 78.4853 92.7877 -140.343 -25.06 -87.2142 39.6551 154.9382 -71.4981 161.2862 45.8578 -104.9034 75.1027 75.094 -104.9 168.5139 -11.4922 -11.4834 168.5104 51.145 166.1047 -63.8273 -63.4855 51.4741 -178.4579 165.7737 -79.2666 50.8014 -51.8353 -166.7825 63.1243 -166.4909 78.5619 -51.5314 62.8123 -52.1349 177.7718 -89.2378 90.7689 39.4752 -140.5181 152.3271 -27.6661 8.8825 128.8841 -111.1155 -116.5862 3.4154 123.4158 129.7173 -110.2811 9.7193 -81.8693 38.1267 158.1334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 118 1.00e+00 60 T Berny optimization. local minimum Step number 180 out of a maximum of 670 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00075 0.00160 0.00216 0.00227 0.00245 0.00256 0.00310 0.00332 0.00350 0.00393 0.00424 0.00516 0.00544 0.00580 0.00617 0.00637 0.00737 0.00777 0.00796 0.00856 0.00946 0.01021 0.01106 0.01219 0.01298 0.01337 0.01380 0.01490 0.01530 0.01564 0.01626 0.01693 0.01747 0.01764 0.01792 0.01833 0.01856 0.01878 0.01915 0.01950 0.01967 0.02013 0.02029 0.02103 0.02137 0.02173 0.02241 0.02304 0.02468 0.02514 0.02572 0.02620 0.02760 0.02807 0.02924 0.02938 0.03049 0.03185 0.03448 0.03573 0.03615 0.03736 0.03822 0.03912 0.04023 0.04148 0.04295 0.04439 0.04512 0.04565 0.04650 0.04716 0.04741 0.04806 0.04890 0.04923 0.04938 0.04996 0.05026 0.05098 0.05195 0.05251 0.05293 0.05305 0.05331 0.05377 0.05386 0.05447 0.05488 0.05509 0.05532 0.05551 0.05627 0.05672 0.05744 0.05843 0.05867 0.06036 0.06063 0.06138 0.06225 0.06300 0.06362 0.06606 0.06888 0.07293 0.07331 0.07356 0.07403 0.07444 0.07483 0.07538 0.07600 0.07786 0.07843 0.07950 0.08177 0.08205 0.08238 0.08385 0.08554 0.08766 0.09020 0.09161 0.09316 0.09431 0.09699 0.09871 0.10022 0.10436 0.11558 0.12256 0.12531 0.14047 0.14760 0.15006 0.15350 0.15512 0.15670 0.15787 0.15821 0.15839 0.15894 0.15912 0.15917 0.15950 0.15972 0.15978 0.15985 0.15986 0.15993 0.15998 0.15999 0.16002 0.16008 0.16009 0.16010 0.16019 0.16026 0.16033 0.16044 0.16053 0.16063 0.16068 0.16090 0.16116 0.16137 0.16182 0.16207 0.16236 0.16299 0.16336 0.16423 0.16635 0.16761 0.16973 0.17190 0.17829 0.18020 0.18379 0.18553 0.18778 0.19099 0.19155 0.19424 0.19864 0.19992 0.20153 0.20666 0.20780 0.20930 0.21381 0.21540 0.21984 0.22503 0.22715 0.23065 0.23116 0.23270 0.23808 0.24064 0.24372 0.24553 0.24579 0.24708 0.24821 0.24936 0.24988 0.25016 0.25040 0.25180 0.25248 0.25428 0.25535 0.25732 0.25999 0.26504 0.26539 0.26641 0.26858 0.26886 0.27080 0.27585 0.27835 0.28647 0.28874 0.29450 0.29511 0.29702 0.30837 0.31476 0.31724 0.31792 0.32081 0.32792 0.33535 0.33865 0.33961 0.34111 0.34460 0.34485 0.34610 0.34711 0.34716 0.34734 0.34751 0.34765 0.34777 0.34787 0.34791 0.34793 0.34798 0.34799 0.34801 0.34805 0.34809 0.34810 0.34811 0.34812 0.34812 0.34813 0.34815 0.34817 0.34819 0.34820 0.34823 0.34824 0.34826 0.34828 0.34829 0.34832 0.34842 0.34847 0.34858 0.34865 0.34870 0.34882 0.34885 0.34892 0.34897 0.34925 0.34965 0.34977 0.35005 0.35028 0.35044 0.35129 0.35181 0.35398 0.35464 0.35699 0.35950 0.36463 0.36565 0.36690 0.36904 0.37379 0.37865 0.38150 0.38211 0.38607 0.39424 0.39664 0.39929 0.40175 0.40466 0.41083 0.41197 0.41695 0.42413 0.42572 0.42899 0.43173 0.43421 0.43791 0.44542 0.44892 0.45803 0.46091 0.46238 0.46435 0.49857 0.50624 0.51545 0.51833 0.52083 0.53141 0.53921 0.54538 0.54762 0.55295 0.55787 0.56326 0.56459 0.56954 0.57424 0.58738 0.60621 0.62645 0.66455 0.73600 0.80787 0.82063 0.82604 0.84352 1.02274 1.29647 -2.24833910e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 2.65367 2.72156 2.69422 2.67926 2.67927 2.62112 2.65434 2.78438 2.56276 2.63824 2.70199 2.68034 2.74419 2.68993 2.75433 2.92319 2.64220 2.86976 2.59815 1.91176 2.63436 2.55171 2.63521 2.53292 2.35017 2.84355 2.93406 2.92107 2.75862 2.06060 2.85902 2.32112 2.93908 2.90801 2.07234 2.94360 2.92212 2.90848 2.06519 2.70398 2.07201 2.43004 2.05776 2.94854 2.90951 2.07014 2.60231 2.76338 2.76460 2.93939 2.76096 2.06685 2.54258 2.85439 2.62938 2.54625 2.85644 2.85829 2.83701 1.93895 2.51817 2.05490 2.30026 2.84991 2.84906 2.05048 2.70950 2.08382 2.78048 2.53394 2.05812 2.06202 2.87340 2.08352 2.06212 2.87976 2.06432 2.08370 2.86175 2.89796 2.08239 2.05422 1.87484 1.88854 1.86896 2.06017 2.06215 2.06028 2.06301 1.83449 1.83300 2.06356 2.06421 2.06335 2.07113 2.06489 2.06169 2.06437 2.06408 2.06911 2.06735 2.06696 2.06727 2.68358 2.06418 2.06850 2.06747 2.05828 2.05794 2.05796 2.07169 2.07245 2.06554 2.06272 2.05999 2.06891 2.06980 2.06591 2.06370 2.07817 2.07311 2.06514 2.09429 1.85529 2.33210 2.13196 2.09663 2.05420 2.08315 2.15816 2.04177 1.99438 2.17537 2.11341 2.07620 2.08450 2.12140 2.04277 2.16637 2.07404 1.81232 1.92729 1.90038 1.98698 1.96401 1.87179 2.15384 2.03075 2.05201 1.88897 2.11945 2.06644 2.09730 2.11331 2.02349 2.14599 2.15034 2.10398 2.02880 1.86980 2.29486 2.11842 2.01721 2.14265 2.12306 1.99772 1.85938 1.89061 1.90269 1.93101 1.87765 2.00850 2.14083 2.13126 1.92345 1.96713 1.83961 1.94314 1.88518 1.90058 1.97325 1.91807 1.85955 1.97038 1.86117 1.87436 2.01468 1.94384 1.86015 1.94557 1.85079 1.83488 2.10660 2.01592 2.15976 2.02608 1.94163 1.87421 1.89919 1.83644 1.87795 1.92546 2.10263 1.97422 2.03858 1.90814 1.90904 1.90827 1.87887 1.80656 2.10880 2.12565 2.01137 2.14213 2.10158 2.07837 1.91761 1.95640 1.87951 1.95981 1.87759 1.86878 2.19365 1.94954 2.13744 2.17872 1.93510 2.16926 2.10414 2.12261 2.05543 2.01499 1.99184 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R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 1 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 7 7 8 8 10 11 12 12 13 14 15 15 15 15 16 16 17 17 17 18 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 25 25 26 27 28 28 28 28 29 29 30 30 31 31 32 32 33 33 33 35 37 37 37 38 38 38 39 39 39 40 42 43 44 45 45 46 46 47 48 49 49 49 50 50 50 51 51 51 52 52 52 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 4 6 13 3 8 10 11 20 9 14 6 10 12 11 9 13 26 49 16 60 42 43 14 44 34 50 17 21 27 61 25 36 19 51 62 19 23 52 63 47 64 24 65 32 54 66 24 37 38 39 48 67 35 56 29 30 45 46 55 118 31 68 41 57 32 69 53 70 35 40 71 72 46 73 74 45 75 76 40 58 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 59 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 1.4043 1.4402 1.4257 1.4178 1.4178 1.387 1.4046 1.4734 1.3562 1.3961 1.4298 1.4184 1.4522 1.4235 1.4575 1.5469 1.3982 1.5186 1.3749 1.0117 1.394 1.3503 1.3945 1.3404 1.2437 1.5047 1.5526 1.5458 1.4598 1.0904 1.5129 1.2283 1.5553 1.5389 1.0966 1.5577 1.5463 1.5391 1.0928 1.4309 1.0965 1.2859 1.0889 1.5603 1.5396 1.0955 1.3771 1.4623 1.463 1.5555 1.461 1.0937 1.3455 1.5105 1.3914 1.3474 1.5116 1.5125 1.5013 1.026 1.3326 1.0874 1.2172 1.5081 1.5077 1.0851 1.4338 1.1027 1.4714 1.3409 1.0891 1.0912 1.5205 1.1026 1.0912 1.5239 1.0924 1.1026 1.5144 1.5335 1.102 1.087 0.9921 0.9994 0.989 1.0902 1.0912 1.0903 1.0917 0.9708 0.97 1.092 1.0923 1.0919 1.096 1.0927 1.091 1.0924 1.0923 1.0949 1.094 1.0938 1.094 1.4201 1.0923 1.0946 1.0941 1.0892 1.089 1.089 1.0963 1.0967 1.093 1.0915 1.0901 1.0948 1.0953 1.0932 1.0921 1.0997 1.097 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 4 4 6 3 3 8 2 2 11 1 1 9 6 6 10 1 1 5 9 9 9 13 13 26 2 2 16 4 2 2 5 3 3 6 5 5 14 1 1 7 4 4 12 17 17 17 21 21 27 8 8 25 15 15 15 19 19 51 19 19 19 23 23 52 17 17 17 18 18 47 3 3 24 15 15 15 32 32 54 24 24 37 18 18 18 39 39 48 20 16 16 35 7 15 45 45 45 46 46 55 26 26 31 27 27 41 29 29 32 21 21 21 31 31 53 35 35 40 25 25 33 22 22 22 46 46 73 22 22 22 45 45 75 23 23 23 40 40 58 33 33 39 10 11 12 28 28 28 38 38 82 28 28 28 37 37 84 19 23 7 7 7 88 88 89 14 14 14 91 91 92 17 17 17 94 94 95 18 18 18 97 97 98 32 21 21 21 100 100 101 28 28 28 103 103 104 25 25 25 106 106 107 30 30 30 109 109 110 39 39 39 112 112 113 53 53 53 115 115 116 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 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 21 21 21 22 22 22 23 23 23 23 23 23 24 25 25 25 26 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 35 35 35 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 42 43 44 45 45 45 45 45 45 46 46 46 46 46 46 47 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 52 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 58 58 58 59 59 59 59 59 59 6 13 13 8 10 10 11 20 20 9 14 14 10 12 12 5 11 11 13 26 49 26 49 49 16 60 60 7 5 42 42 6 43 43 14 44 44 7 34 34 12 50 50 21 27 61 27 61 61 25 36 36 19 51 62 51 62 62 23 52 63 52 63 63 18 47 64 47 64 64 24 65 65 32 54 66 54 66 66 37 38 38 39 48 67 48 67 67 22 35 56 56 29 30 46 55 118 55 118 118 31 68 68 41 57 57 32 69 69 31 53 70 53 70 70 40 71 71 33 72 72 46 73 74 73 74 74 45 75 76 75 76 76 40 58 77 58 77 77 39 78 78 79 80 81 38 82 83 82 83 83 37 84 85 84 85 85 86 87 88 89 90 89 90 90 91 92 93 92 93 93 94 95 96 95 96 96 97 98 99 98 99 99 59 100 101 102 101 102 102 103 104 105 104 105 105 106 107 108 107 108 108 109 110 111 110 111 111 112 113 114 113 114 114 115 116 117 116 117 117 119.994 106.3002 133.6195 122.1522 120.1281 117.697 119.3556 123.6533 116.985 114.2696 124.6397 121.0896 118.9573 119.4329 121.5474 117.0421 124.1241 118.8337 103.8381 110.4253 108.8836 113.8454 112.5298 107.2457 123.4062 116.3534 117.5714 108.2301 121.4353 118.3981 120.1664 121.0837 115.9376 122.956 123.2057 120.5491 116.2417 107.1318 131.4857 121.3765 115.5775 122.7649 121.6421 114.4611 106.5345 108.3237 109.0162 110.6386 107.5812 115.0788 122.6602 122.1124 110.2057 112.708 105.4016 111.3339 108.0128 108.8952 113.059 109.8973 106.5443 112.8946 106.6374 107.393 115.4329 111.3738 106.5786 111.4728 106.0426 105.1307 120.6993 115.5036 123.7453 116.0859 111.2471 107.3845 108.8156 105.2203 107.5987 110.3205 120.4718 113.1147 116.8018 109.3285 109.3799 109.3358 107.6513 103.5085 120.8252 121.7907 115.243 122.7349 120.4117 119.0817 109.8712 112.0935 107.6878 112.289 107.578 107.0735 125.6871 111.7002 122.4662 124.8314 110.8733 124.2896 120.5584 121.6169 117.7676 115.4507 114.1239 105.0079 105.9622 108.0463 107.9255 123.9478 115.7383 120.2337 127.1008 117.1513 115.7464 110.7942 111.482 108.1865 110.0109 108.7112 107.5425 110.2047 109.7422 111.8682 106.1772 111.0752 107.5735 108.4459 112.8029 106.6191 113.5877 107.2314 107.7773 127.5832 117.6317 114.785 109.2866 113.1873 107.7472 111.4977 107.6443 106.2808 110.8267 110.9778 109.4519 110.1892 107.6167 106.4686 111.1284 111.6186 109.6358 106.8893 108.7396 109.1633 109.3069 110.3549 109.4716 109.2071 109.3216 110.6923 110.8859 110.6444 107.5665 108.0085 108.9383 111.783 111.7076 110.9378 106.5093 107.7505 107.9262 109.8426 112.1269 111.6903 107.4443 106.9401 108.5738 114.6236 111.8031 110.3679 111.5217 107.315 108.0863 107.553 108.6383 108.5877 108.482 110.388 110.4146 110.2709 110.9501 111.4667 110.8733 106.5546 108.7616 108.0759 111.3729 109.7246 108.4063 110.5048 108.0087 108.7462 111.4699 110.3199 111.5775 107.8295 108.3602 107.107 111.4148 112.4689 106.8134 108.7476 108.763 108.5221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 6 6 13 13 4 4 13 13 4 4 6 6 8 8 10 10 3 3 10 10 3 3 8 8 2 2 20 20 2 2 11 11 1 14 1 1 9 9 10 10 12 12 6 6 12 12 6 6 10 10 1 1 5 5 13 26 49 9 9 26 26 49 49 9 13 49 9 9 9 13 13 13 26 26 26 2 2 60 60 2 5 3 6 5 5 44 44 5 14 4 4 4 12 12 12 21 21 21 27 27 27 61 61 61 17 17 17 27 27 27 61 61 61 17 21 61 8 8 36 36 15 15 15 51 51 51 62 62 62 15 15 15 19 19 19 62 62 62 23 23 23 52 52 52 63 63 63 19 19 19 52 52 52 63 63 63 19 19 19 23 23 23 63 63 63 17 18 64 3 65 15 15 15 54 54 54 66 66 66 15 15 15 32 32 32 66 66 66 37 38 24 24 24 38 38 38 24 24 24 37 37 37 18 18 18 48 48 48 67 67 67 18 39 67 16 16 56 56 16 16 16 35 35 35 7 7 15 15 46 46 46 55 55 55 118 118 118 45 45 45 55 55 55 118 118 118 45 45 45 46 46 46 118 118 118 26 26 68 68 27 27 27 41 41 41 29 29 29 69 69 69 21 31 70 40 40 71 71 35 35 71 71 22 22 22 73 73 73 74 74 74 22 22 22 75 75 75 76 76 76 23 23 58 58 77 77 23 23 23 40 40 40 77 77 77 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 26 26 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 53 53 4 4 4 4 6 6 6 6 13 13 13 13 3 3 3 3 8 8 8 8 10 10 10 10 11 11 11 11 20 20 20 20 9 9 14 14 14 14 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 13 13 13 13 13 13 26 26 26 49 49 49 49 49 49 49 49 49 16 16 16 16 42 42 43 43 14 14 14 14 44 44 50 50 50 50 50 50 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 27 27 27 25 25 25 25 19 19 19 19 19 19 19 19 19 51 51 51 51 51 51 51 51 51 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 52 52 52 52 52 52 52 52 52 47 47 47 24 24 32 32 32 32 32 32 32 32 32 54 54 54 54 54 54 54 54 54 24 24 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 48 48 48 35 35 35 35 56 56 56 56 56 56 29 29 30 30 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 55 55 55 55 55 55 55 55 55 31 31 31 31 57 57 57 57 57 57 32 32 32 32 32 32 53 53 53 35 35 35 35 40 40 40 40 46 46 46 46 46 46 46 46 46 45 45 45 45 45 45 45 45 45 40 40 40 40 40 40 58 58 58 58 58 58 58 58 58 59 59 9 14 9 14 5 11 5 11 7 34 7 34 11 20 11 20 16 60 16 60 5 42 5 42 6 43 6 43 24 65 24 65 7 7 12 50 12 50 1 11 1 11 2 42 2 42 14 44 14 44 3 43 3 43 4 4 4 1 34 1 34 1 34 29 29 29 88 89 90 88 89 90 88 89 90 25 36 25 36 79 79 80 80 4 50 4 50 81 81 91 92 93 91 92 93 19 51 62 19 51 62 19 51 62 32 54 66 32 54 66 32 54 66 30 30 30 35 56 35 56 18 47 64 18 47 64 18 47 64 94 95 96 94 95 96 94 95 96 17 47 64 17 47 64 17 47 64 39 48 67 39 48 67 39 48 67 97 98 99 97 98 99 97 98 99 86 86 86 22 22 31 53 70 31 53 70 31 53 70 100 101 102 100 101 102 100 101 102 20 20 46 73 74 46 73 74 45 75 76 45 75 76 40 58 77 40 58 77 40 58 77 87 87 87 33 72 33 72 106 107 108 106 107 108 31 68 41 57 38 82 83 38 82 83 38 82 83 37 84 85 37 84 85 37 84 85 103 104 105 103 104 105 103 104 105 32 69 32 69 109 110 111 109 110 111 21 53 70 21 53 70 59 59 59 25 72 25 72 39 78 39 78 28 84 85 28 84 85 28 84 85 28 82 83 28 82 83 28 82 83 33 78 33 78 33 78 112 113 114 112 113 114 112 113 114 115 116 -177.098 3.2657 -0.0316 -179.6679 -1.7459 178.1297 -177.8551 2.0205 2.9402 -177.9657 179.4299 -1.4761 173.7058 -5.3719 -4.5217 176.4006 -59.9191 139.0862 118.3495 -42.6452 2.227 -177.59 -176.0781 4.1049 2.5721 -179.1108 -178.2895 0.0277 -41.7743 140.749 139.1278 -38.3489 -3.089 176.5616 -1.4678 179.9454 178.9194 0.3325 175.9726 -3.9098 -1.2021 178.9154 2.0274 -178.1588 179.14 -1.0461 3.074 -177.6331 -174.0252 5.2677 -178.2354 3.5682 1.6381 -176.5583 4.5711 126.9843 -115.5164 -4.6079 176.187 -124.7296 56.0653 112.9759 -66.2293 -74.2065 42.1302 167.2895 175.5511 -64.735 55.524 60.9963 -179.2898 -59.0308 -64.9515 54.7624 175.0214 -179.7038 4.6441 -18.9238 165.4241 -84.1698 96.0108 175.1077 -6.6098 -1.7275 176.8767 178.9514 -2.4444 1.9758 -178.6838 102.4989 -138.1971 -17.2012 -76.0038 43.3002 164.2961 -178.731 -53.6839 64.9628 -58.1701 66.877 -174.4763 57.3122 -177.6407 -58.994 179.4786 -55.3758 62.1185 60.3032 -174.5512 -57.0569 -57.8097 67.3358 -175.1699 130.3576 -105.643 14.3761 118.5433 -66.8422 -65.7783 108.8362 -177.7459 -49.3281 64.812 56.426 -175.1562 -61.0161 -63.0842 65.3336 179.4737 54.3958 173.6361 -65.8978 178.8259 -61.9339 58.5322 -62.1898 57.0505 177.5166 62.7167 -65.652 -179.5411 -170.1452 61.4861 -52.403 -54.0956 177.5356 63.6466 -171.0272 64.2013 -48.4915 63.4314 -61.34 -174.0329 -54.2698 -179.0413 68.2659 58.762 178.153 -59.7212 -174.008 -54.6171 67.5088 -56.7514 62.6396 -175.2346 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0.63363 0.63712 0.63863 0.64470 0.64756 0.65030 0.65653 0.65946 0.66109 0.66252 0.66841 0.67150 0.67877 0.67978 0.68135 0.68424 0.68826 0.68914 0.69418 0.69799 0.70237 0.70452 0.70698 0.70784 0.71285 0.71484 0.71634 0.71976 0.72306 0.72745 0.73296 0.73664 0.73850 0.73934 0.74568 0.74791 0.75059 0.75588 0.75737 0.75993 0.76228 0.76472 0.76914 0.77009 0.77376 0.77495 0.77808 0.78057 0.78572 0.78778 0.79039 0.79442 0.79570 0.79962 0.80142 0.80727 0.80967 0.81240 0.81406 0.81667 0.81789 0.82145 0.82304 0.82681 0.82938 0.83116 0.83411 0.83572 0.83835 0.83969 0.84180 0.84474 0.84557 0.84559 0.84836 0.85169 0.85316 0.85477 0.85608 0.85707 0.86195 0.86312 0.86630 0.86727 0.86983 0.87113 0.87226 0.87598 0.87717 0.88116 0.88478 0.88633 0.88956 0.89151 0.89356 0.89500 0.89862 0.90192 0.90300 0.90518 0.90758 0.91114 0.91209 0.91632 0.91925 0.92189 0.92349 0.92470 0.92658 0.92770 0.93082 0.93446 0.93582 0.93742 0.94072 0.94223 0.94461 0.94685 0.95402 0.95979 0.96269 0.96558 0.96896 0.97291 0.97615 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Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764.4797000000004 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NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 1 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 7 7 8 8 10 11 12 12 13 14 15 15 15 15 16 16 17 17 17 18 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 25 25 26 27 28 28 28 28 29 29 30 30 31 31 32 32 33 33 33 35 37 37 37 38 38 38 39 39 39 40 42 43 44 45 45 46 46 47 48 49 49 49 50 50 50 51 51 51 52 52 52 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 4 6 13 3 8 10 11 20 9 14 6 10 12 11 9 13 26 49 16 60 42 43 14 44 34 50 17 21 27 61 25 36 19 51 62 19 23 52 63 47 64 24 65 32 54 66 24 37 38 39 48 67 35 56 29 30 45 46 55 118 31 68 41 57 32 69 53 70 35 40 71 72 46 73 74 45 75 76 40 58 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 59 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 1.4043 1.4402 1.4257 1.4178 1.4178 1.387 1.4046 1.4734 1.3562 1.3961 1.4298 1.4184 1.4522 1.4235 1.4575 1.5469 1.3982 1.5186 1.3749 1.0117 1.394 1.3503 1.3945 1.3404 1.2437 1.5047 1.5526 1.5458 1.4598 1.0904 1.5129 1.2283 1.5553 1.5389 1.0966 1.5577 1.5463 1.5391 1.0928 1.4309 1.0965 1.2859 1.0889 1.5603 1.5396 1.0955 1.3771 1.4623 1.463 1.5555 1.461 1.0937 1.3455 1.5105 1.3914 1.3474 1.5116 1.5125 1.5013 1.026 1.3326 1.0874 1.2172 1.5081 1.5077 1.0851 1.4338 1.1027 1.4714 1.3409 1.0891 1.0912 1.5205 1.1026 1.0912 1.5239 1.0924 1.1026 1.5144 1.5335 1.102 1.087 0.9921 0.9994 0.989 1.0902 1.0912 1.0903 1.0917 0.9708 0.97 1.092 1.0923 1.0919 1.096 1.0927 1.091 1.0924 1.0923 1.0949 1.094 1.0938 1.094 1.4201 1.0923 1.0946 1.0941 1.0892 1.089 1.089 1.0963 1.0967 1.093 1.0915 1.0901 1.0948 1.0953 1.0932 1.0921 1.0997 1.097 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 4 4 6 3 3 8 2 2 11 1 1 9 6 6 10 1 1 5 9 9 9 13 13 26 2 2 16 4 2 2 5 3 3 6 5 5 14 1 1 7 4 4 12 17 17 17 21 21 27 8 8 25 15 15 15 19 19 51 19 19 19 23 23 52 17 17 17 18 18 47 3 3 24 15 15 15 32 32 54 24 24 37 18 18 18 39 39 48 20 16 16 35 7 15 45 45 45 46 46 55 26 26 31 27 27 41 29 29 32 21 21 21 31 31 53 35 35 40 25 25 33 22 22 22 46 46 73 22 22 22 45 45 75 23 23 23 40 40 58 33 33 39 10 11 12 28 28 28 38 38 82 28 28 28 37 37 84 19 23 7 7 7 88 88 89 14 14 14 91 91 92 17 17 17 94 94 95 18 18 18 97 97 98 32 21 21 21 100 100 101 28 28 28 103 103 104 25 25 25 106 106 107 30 30 30 109 109 110 39 39 39 112 112 113 53 53 53 115 115 116 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 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 21 21 21 22 22 22 23 23 23 23 23 23 24 25 25 25 26 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 35 35 35 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 42 43 44 45 45 45 45 45 45 46 46 46 46 46 46 47 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 52 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 58 58 58 59 59 59 59 59 59 6 13 13 8 10 10 11 20 20 9 14 14 10 12 12 5 11 11 13 26 49 26 49 49 16 60 60 7 5 42 42 6 43 43 14 44 44 7 34 34 12 50 50 21 27 61 27 61 61 25 36 36 19 51 62 51 62 62 23 52 63 52 63 63 18 47 64 47 64 64 24 65 65 32 54 66 54 66 66 37 38 38 39 48 67 48 67 67 22 35 56 56 29 30 46 55 118 55 118 118 31 68 68 41 57 57 32 69 69 31 53 70 53 70 70 40 71 71 33 72 72 46 73 74 73 74 74 45 75 76 75 76 76 40 58 77 58 77 77 39 78 78 79 80 81 38 82 83 82 83 83 37 84 85 84 85 85 86 87 88 89 90 89 90 90 91 92 93 92 93 93 94 95 96 95 96 96 97 98 99 98 99 99 59 100 101 102 101 102 102 103 104 105 104 105 105 106 107 108 107 108 108 109 110 111 110 111 111 112 113 114 113 114 114 115 116 117 116 117 117 119.994 106.3002 133.6195 122.1522 120.1281 117.697 119.3556 123.6533 116.985 114.2696 124.6397 121.0896 118.9573 119.4329 121.5474 117.0421 124.1241 118.8337 103.8381 110.4253 108.8836 113.8454 112.5298 107.2457 123.4062 116.3534 117.5714 108.2301 121.4353 118.3981 120.1664 121.0837 115.9376 122.956 123.2057 120.5491 116.2417 107.1318 131.4857 121.3765 115.5775 122.7649 121.6421 114.4611 106.5345 108.3237 109.0162 110.6386 107.5812 115.0788 122.6602 122.1124 110.2057 112.708 105.4016 111.3339 108.0128 108.8952 113.059 109.8973 106.5443 112.8946 106.6374 107.393 115.4329 111.3738 106.5786 111.4728 106.0426 105.1307 120.6993 115.5036 123.7453 116.0859 111.2471 107.3845 108.8156 105.2203 107.5987 110.3205 120.4718 113.1147 116.8018 109.3285 109.3799 109.3358 107.6513 103.5085 120.8252 121.7907 115.243 122.7349 120.4117 119.0817 109.8712 112.0935 107.6878 112.289 107.578 107.0735 125.6871 111.7002 122.4662 124.8314 110.8733 124.2896 120.5584 121.6169 117.7676 115.4507 114.1239 105.0079 105.9622 108.0463 107.9255 123.9478 115.7383 120.2337 127.1008 117.1513 115.7464 110.7942 111.482 108.1865 110.0109 108.7112 107.5425 110.2047 109.7422 111.8682 106.1772 111.0752 107.5735 108.4459 112.8029 106.6191 113.5877 107.2314 107.7773 127.5832 117.6317 114.785 109.2866 113.1873 107.7472 111.4977 107.6443 106.2808 110.8267 110.9778 109.4519 110.1892 107.6167 106.4686 111.1284 111.6186 109.6358 106.8893 108.7396 109.1633 109.3069 110.3549 109.4716 109.2071 109.3216 110.6923 110.8859 110.6444 107.5665 108.0085 108.9383 111.783 111.7076 110.9378 106.5093 107.7505 107.9262 109.8426 112.1269 111.6903 107.4443 106.9401 108.5738 114.6236 111.8031 110.3679 111.5217 107.315 108.0863 107.553 108.6383 108.5877 108.482 110.388 110.4146 110.2709 110.9501 111.4667 110.8733 106.5546 108.7616 108.0759 111.3729 109.7246 108.4063 110.5048 108.0087 108.7462 111.4699 110.3199 111.5775 107.8295 108.3602 107.107 111.4148 112.4689 106.8134 108.7476 108.763 108.5221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 6 6 13 13 4 4 13 13 4 4 6 6 8 8 10 10 3 3 10 10 3 3 8 8 2 2 20 20 2 2 11 11 1 14 1 1 9 9 10 10 12 12 6 6 12 12 6 6 10 10 1 1 5 5 13 26 49 9 9 26 26 49 49 9 13 49 9 9 9 13 13 13 26 26 26 2 2 60 60 2 5 3 6 5 5 44 44 5 14 4 4 4 12 12 12 21 21 21 27 27 27 61 61 61 17 17 17 27 27 27 61 61 61 17 21 61 8 8 36 36 15 15 15 51 51 51 62 62 62 15 15 15 19 19 19 62 62 62 23 23 23 52 52 52 63 63 63 19 19 19 52 52 52 63 63 63 19 19 19 23 23 23 63 63 63 17 18 64 3 65 15 15 15 54 54 54 66 66 66 15 15 15 32 32 32 66 66 66 37 38 24 24 24 38 38 38 24 24 24 37 37 37 18 18 18 48 48 48 67 67 67 18 39 67 16 16 56 56 16 16 16 35 35 35 7 7 15 15 46 46 46 55 55 55 118 118 118 45 45 45 55 55 55 118 118 118 45 45 45 46 46 46 118 118 118 26 26 68 68 27 27 27 41 41 41 29 29 29 69 69 69 21 31 70 40 40 71 71 35 35 71 71 22 22 22 73 73 73 74 74 74 22 22 22 75 75 75 76 76 76 23 23 58 58 77 77 23 23 23 40 40 40 77 77 77 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 26 26 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 53 53 53 4 4 4 4 6 6 6 6 13 13 13 13 3 3 3 3 8 8 8 8 10 10 10 10 11 11 11 11 20 20 20 20 9 9 14 14 14 14 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 13 13 13 13 13 13 26 26 26 49 49 49 49 49 49 49 49 49 16 16 16 16 42 42 43 43 14 14 14 14 44 44 50 50 50 50 50 50 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 27 27 27 25 25 25 25 19 19 19 19 19 19 19 19 19 51 51 51 51 51 51 51 51 51 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 52 52 52 52 52 52 52 52 52 47 47 47 24 24 32 32 32 32 32 32 32 32 32 54 54 54 54 54 54 54 54 54 24 24 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 48 48 48 35 35 35 35 56 56 56 56 56 56 29 29 30 30 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 55 55 55 55 55 55 55 55 55 31 31 31 31 57 57 57 57 57 57 32 32 32 32 32 32 53 53 53 35 35 35 35 40 40 40 40 46 46 46 46 46 46 46 46 46 45 45 45 45 45 45 45 45 45 40 40 40 40 40 40 58 58 58 58 58 58 58 58 58 59 59 59 9 14 9 14 5 11 5 11 7 34 7 34 11 20 11 20 16 60 16 60 5 42 5 42 6 43 6 43 24 65 24 65 7 7 12 50 12 50 1 11 1 11 2 42 2 42 14 44 14 44 3 43 3 43 4 4 4 1 34 1 34 1 34 29 29 29 88 89 90 88 89 90 88 89 90 25 36 25 36 79 79 80 80 4 50 4 50 81 81 91 92 93 91 92 93 19 51 62 19 51 62 19 51 62 32 54 66 32 54 66 32 54 66 30 30 30 35 56 35 56 18 47 64 18 47 64 18 47 64 94 95 96 94 95 96 94 95 96 17 47 64 17 47 64 17 47 64 39 48 67 39 48 67 39 48 67 97 98 99 97 98 99 97 98 99 86 86 86 22 22 31 53 70 31 53 70 31 53 70 100 101 102 100 101 102 100 101 102 20 20 46 73 74 46 73 74 45 75 76 45 75 76 40 58 77 40 58 77 40 58 77 87 87 87 33 72 33 72 106 107 108 106 107 108 31 68 41 57 38 82 83 38 82 83 38 82 83 37 84 85 37 84 85 37 84 85 103 104 105 103 104 105 103 104 105 32 69 32 69 109 110 111 109 110 111 21 53 70 21 53 70 59 59 59 25 72 25 72 39 78 39 78 28 84 85 28 84 85 28 84 85 28 82 83 28 82 83 28 82 83 33 78 33 78 33 78 112 113 114 112 113 114 112 113 114 115 116 117 -177.098 3.2657 -0.0316 -179.6679 -1.7459 178.1297 -177.8551 2.0205 2.9402 -177.9657 179.4299 -1.4761 173.7058 -5.3719 -4.5217 176.4006 -59.9191 139.0862 118.3495 -42.6452 2.227 -177.59 -176.0781 4.1049 2.5721 -179.1108 -178.2895 0.0277 -41.7743 140.749 139.1278 -38.3489 -3.089 176.5616 -1.4678 179.9454 178.9194 0.3325 175.9726 -3.9098 -1.2021 178.9154 2.0274 -178.1588 179.14 -1.0461 3.074 -177.6331 -174.0252 5.2677 -178.2354 3.5682 1.6381 -176.5583 4.5711 126.9843 -115.5164 -4.6079 176.187 -124.7296 56.0653 112.9759 -66.2293 -74.2065 42.1302 167.2895 175.5511 -64.735 55.524 60.9963 -179.2898 -59.0308 -64.9515 54.7624 175.0214 -179.7038 4.6441 -18.9238 165.4241 -84.1698 96.0108 175.1077 -6.6098 -1.7275 176.8767 178.9514 -2.4444 1.9758 -178.6838 102.4989 -138.1971 -17.2012 -76.0038 43.3002 164.2961 -178.731 -53.6839 64.9628 -58.1701 66.877 -174.4763 57.3122 -177.6407 -58.994 179.4786 -55.3758 62.1185 60.3032 -174.5512 -57.0569 -57.8097 67.3358 -175.1699 130.3576 -105.643 14.3761 118.5433 -66.8422 -65.7783 108.8362 -177.7459 -49.3281 64.812 56.426 -175.1562 -61.0161 -63.0842 65.3336 179.4737 54.3958 173.6361 -65.8978 178.8259 -61.9339 58.5322 -62.1898 57.0505 177.5166 62.7167 -65.652 -179.5411 -170.1452 61.4861 -52.403 -54.0956 177.5356 63.6466 -171.0272 64.2013 -48.4915 63.4314 -61.34 -174.0329 -54.2698 -179.0413 68.2659 58.762 178.153 -59.7212 -174.008 -54.6171 67.5088 -56.7514 62.6396 -175.2346 -86.9945 43.5109 157.9667 176.1031 -6.636 62.147 -61.0028 -178.9853 -64.2296 172.6206 54.6381 -179.3001 57.55 -60.4325 66.6143 -174.0155 -54.529 -164.2687 -44.8985 74.588 -50.7499 68.6203 -171.8933 149.4145 14.6977 164.0044 -73.1199 44.9297 -57.7473 65.1284 -176.822 -170.1397 -53.5567 65.7638 56.2905 172.8735 -67.8059 177.3107 50.5969 -67.5106 -57.9216 175.3646 57.2572 53.8829 -72.8309 169.0616 69.9825 -59.0293 -173.5354 -8.9836 170.5644 176.8086 -3.6434 -50.9438 67.637 -171.9137 123.6143 -117.805 2.6444 67.6195 -116.7108 -1.2856 177.8777 55.5156 177.2691 -65.5406 -178.8957 -57.1422 60.0481 -61.3769 60.3766 177.5669 -55.8845 -177.1979 65.3163 178.6384 57.3251 -60.1607 61.0767 -60.2367 -177.7224 -62.0661 58.0211 177.8763 62.1875 -177.7253 -57.8701 -179.9511 -59.8639 59.9913 175.267 -1.9235 0.0368 -177.1537 37.1202 159.798 -81.5734 -143.711 -21.0332 97.5953 117.1825 -115.4506 0.0093 -65.5213 61.8456 177.3055 -69.943 161.899 46.3569 -49.6358 130.8107 133.6226 -45.9309 178.7726 -1.3366 -4.6248 175.266 56.7666 175.9626 -61.3085 -66.9575 52.2385 174.9674 175.5244 -65.2796 57.4493 -54.9792 -174.8713 63.2962 -173.7652 66.3427 -55.4898 69.574 -50.3181 -172.1506 -131.6127 48.4939 -5.3536 174.753 113.6085 -66.2849 58.8371 178.6052 -62.4634 -65.0873 54.6809 173.6123 176.2637 -63.9682 54.9632 -49.4832 72.9147 -168.1324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00065 0.00133 0.00170 0.00200 0.00228 0.00232 0.00233 0.00245 0.00278 0.00318 0.00353 0.00359 0.00364 0.00399 0.00432 0.00460 0.00483 0.00501 0.00535 0.00569 0.00598 0.00651 0.00709 0.00760 0.00811 0.00885 0.00923 0.00954 0.00962 0.01071 0.01090 0.01216 0.01261 0.01276 0.01338 0.01499 0.01546 0.01653 0.01704 0.01792 0.01848 0.01853 0.01911 0.01953 0.02057 0.02142 0.02284 0.02310 0.02413 0.02512 0.02575 0.02592 0.02695 0.02840 0.02965 0.03011 0.03282 0.03380 0.03508 0.03568 0.03721 0.03780 0.03832 0.03870 0.03901 0.04013 0.04108 0.04153 0.04231 0.04290 0.04391 0.04397 0.04422 0.04424 0.04439 0.04474 0.04496 0.04498 0.04530 0.04584 0.04596 0.04616 0.04646 0.04674 0.04739 0.04779 0.04782 0.04808 0.04826 0.04850 0.04882 0.04969 0.05030 0.05144 0.05195 0.05280 0.05418 0.05536 0.05623 0.05630 0.05711 0.05725 0.05759 0.05805 0.05850 0.05865 0.05922 0.06057 0.06284 0.06416 0.06677 0.06753 0.06777 0.06919 0.07030 0.07258 0.07376 0.07498 0.07723 0.07798 0.07897 0.08319 0.08405 0.08515 0.08795 0.08802 0.08859 0.09246 0.09272 0.09458 0.10486 0.10722 0.11143 0.11258 0.11773 0.12004 0.12094 0.12108 0.12155 0.12207 0.12281 0.12338 0.12392 0.12405 0.12416 0.12570 0.12778 0.13017 0.13113 0.13145 0.13167 0.13294 0.13304 0.13423 0.13669 0.13828 0.13950 0.14146 0.14266 0.14421 0.14422 0.14487 0.14705 0.14811 0.14910 0.14934 0.15074 0.15286 0.15683 0.15802 0.15851 0.15976 0.16282 0.16407 0.16591 0.16612 0.17130 0.17253 0.17519 0.17730 0.17845 0.18005 0.18067 0.18393 0.18472 0.18531 0.18595 0.18664 0.18683 0.18826 0.18950 0.19034 0.19068 0.19234 0.19298 0.19535 0.19611 0.19839 0.19958 0.20065 0.20123 0.20547 0.20712 0.21008 0.21060 0.21304 0.21423 0.21537 0.21853 0.22295 0.22417 0.22526 0.22686 0.22696 0.23288 0.23396 0.23742 0.24334 0.24530 0.24966 0.25321 0.25514 0.26104 0.26238 0.26372 0.26791 0.27161 0.27455 0.27681 0.28060 0.28374 0.28455 0.28685 0.28840 0.28988 0.29099 0.29726 0.29950 0.30200 0.30620 0.30795 0.30906 0.30919 0.31139 0.31252 0.31301 0.31599 0.31822 0.31912 0.32256 0.32287 0.32385 0.32479 0.32726 0.32775 0.32830 0.32921 0.32983 0.33084 0.33188 0.33460 0.33553 0.33744 0.33766 0.33815 0.33855 0.33884 0.33907 0.34004 0.34025 0.34035 0.34119 0.34149 0.34232 0.34322 0.34375 0.34415 0.34471 0.34588 0.34596 0.34611 0.34633 0.34678 0.34695 0.34743 0.34798 0.34812 0.34825 0.34890 0.34952 0.34976 0.35008 0.35055 0.35112 0.35133 0.35170 0.35265 0.35293 0.35304 0.35369 0.35406 0.35430 0.35437 0.35846 0.35896 0.35997 0.36174 0.36296 0.36391 0.36597 0.36624 0.36868 0.37033 0.37370 0.37905 0.38280 0.38523 0.39140 0.39790 0.40677 0.40929 0.41739 0.42107 0.43821 0.44913 0.46126 0.46676 0.47827 0.48503 0.49420 0.50173 0.50428 0.51500 0.53974 0.54186 0.55369 0.56408 0.59025 0.61691 0.63140 0.72571 0.72973 0.79749 0.80632 0.84586 1.05671 1.30734 Angle between quadratic step and forces= 80.90 degrees. 1 2 0.00002651 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 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 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 2.65367 2.72156 2.69422 2.67926 2.67927 2.62112 2.65434 2.78438 2.56276 2.63824 2.70199 2.68034 2.74419 2.68993 2.75433 2.92319 2.64220 2.86976 2.59815 1.91176 2.63436 2.55171 2.63521 2.53292 2.35017 2.84355 2.93406 2.92107 2.75862 2.06060 2.85902 2.32112 2.93908 2.90801 2.07234 2.94360 2.92212 2.90848 2.06519 2.70398 2.07201 2.43004 2.05776 2.94854 2.90951 2.07014 2.60231 2.76338 2.76460 2.93939 2.76096 2.06685 2.54258 2.85439 2.62938 2.54625 2.85644 2.85829 2.83701 1.93895 2.51817 2.05490 2.30026 2.84991 2.84906 2.05048 2.70950 2.08382 2.78048 2.53394 2.05812 2.06202 2.87340 2.08352 2.06212 2.87976 2.06432 2.08370 2.86175 2.89796 2.08239 2.05422 1.87484 1.88854 1.86896 2.06017 2.06215 2.06028 2.06301 1.83449 1.83300 2.06356 2.06421 2.06335 2.07113 2.06489 2.06169 2.06437 2.06408 2.06911 2.06735 2.06696 2.06727 2.68358 2.06418 2.06850 2.06747 2.05828 2.05794 2.05796 2.07169 2.07245 2.06554 2.06272 2.05999 2.06891 2.06980 2.06591 2.06370 2.07817 2.07311 2.06514 2.09429 1.85529 2.33210 2.13196 2.09663 2.05420 2.08315 2.15816 2.04177 1.99438 2.17537 2.11341 2.07620 2.08450 2.12140 2.04277 2.16637 2.07404 1.81232 1.92729 1.90038 1.98698 1.96401 1.87179 2.15384 2.03075 2.05201 1.88897 2.11945 2.06644 2.09730 2.11331 2.02349 2.14599 2.15034 2.10398 2.02880 1.86980 2.29486 2.11842 2.01721 2.14265 2.12306 1.99772 1.85938 1.89061 1.90269 1.93101 1.87765 2.00850 2.14083 2.13126 1.92345 1.96713 1.83961 1.94314 1.88518 1.90058 1.97325 1.91807 1.85955 1.97038 1.86117 1.87436 2.01468 1.94384 1.86015 1.94557 1.85079 1.83488 2.10660 2.01592 2.15976 2.02608 1.94163 1.87421 1.89919 1.83644 1.87795 1.92546 2.10263 1.97422 2.03858 1.90814 1.90904 1.90827 1.87887 1.80656 2.10880 2.12565 2.01137 2.14213 2.10158 2.07837 1.91761 1.95640 1.87951 1.95981 1.87759 1.86878 2.19365 1.94954 2.13744 2.17872 1.93510 2.16926 2.10414 2.12261 2.05543 2.01499 1.99184 1.83273 1.84939 1.88576 1.88366 2.16330 2.02001 2.09847 2.21833 2.04468 2.02016 1.93372 1.94573 1.88821 1.92005 1.89737 1.87697 1.92343 1.91536 1.95247 1.85314 1.93863 1.87751 1.89274 1.96878 1.86085 1.98248 1.87154 1.88107 2.22675 2.05306 2.00338 1.90741 1.97549 1.88054 1.94600 1.87875 1.85495 1.93429 1.93693 1.91030 1.92316 1.87827 1.85823 1.93956 1.94811 1.91351 1.86557 1.89786 1.90526 1.90777 1.92606 1.91064 1.90602 1.90802 1.93194 1.93532 1.93111 1.87739 1.88510 1.90133 1.95098 1.94966 1.93623 1.85894 1.88060 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IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111 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 357 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 357 vectors produced by pass 0 Test12= 2.11D-13 1.00D-09 XBig12= 7.46D+02 1.68D+01. AX will form 96 AO Fock derivatives at one time. 357 vectors produced by pass 1 Test12= 2.11D-13 1.00D-09 XBig12= 1.30D+02 1.38D+00. 356 vectors produced by pass 2 Test12= 2.11D-13 1.00D-09 XBig12= 1.34D+00 1.19D-01. 354 vectors produced by pass 3 Test12= 2.11D-13 1.00D-09 XBig12= 5.47D-03 3.85D-03. 354 vectors produced by pass 4 Test12= 2.11D-13 1.00D-09 XBig12= 1.04D-05 1.71D-04. 214 vectors produced by pass 5 Test12= 2.11D-13 1.00D-09 XBig12= 1.18D-08 6.66D-06. 34 vectors produced by pass 6 Test12= 2.11D-13 1.00D-09 XBig12= 1.17D-11 2.91D-07. 3 vectors produced by pass 7 Test12= 2.11D-13 1.00D-09 XBig12= 1.16D-14 1.38D-08. 1 vectors produced by pass 8 Test12= 2.11D-13 1.00D-09 XBig12= 1.16D-15 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 2030 with 357 vectors. Isotropic polarizability for W= 0.000000 748.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.80496 1.80853 1.81529 1.81813 1.82078 1.82421 1.82646 1.82889 1.83185 1.83539 1.83697 1.84106 1.84326 1.84542 1.85412 1.85650 1.85739 1.86030 1.86343 1.86720 1.86972 1.87289 1.87822 1.88063 1.88355 1.88870 1.89106 1.89878 1.90071 1.90292 1.90628 1.90933 1.91130 1.91506 1.91791 1.92474 1.92649 1.92760 1.93207 1.93366 1.94286 1.94357 1.94652 1.95391 1.95505 1.96146 1.96811 1.96902 1.97313 1.97971 1.98154 1.98272 1.98402 1.98795 1.98899 1.99115 1.99279 1.99686 2.00187 2.00776 2.01129 2.01320 2.01407 2.01638 2.01838 2.02300 2.02473 2.02569 2.03211 2.03443 2.03743 2.04072 2.04424 2.04466 2.04570 2.04676 2.04958 2.05287 2.05669 2.05846 2.05971 2.06305 2.06443 2.07159 2.07636 2.07752 2.07792 2.08183 2.08399 2.08921 2.09074 2.09427 2.09626 2.09682 2.09834 2.10097 2.10423 2.10810 2.11282 2.11624 2.11910 2.12105 2.12523 2.13374 2.13485 2.13634 2.14106 2.14275 2.14538 2.14685 2.15229 2.15366 2.15543 2.15791 2.16347 2.16707 2.17004 2.17697 2.18112 2.18393 2.18950 2.19035 2.19259 2.19597 2.19875 2.20121 2.20702 2.21003 2.21529 2.21989 2.22132 2.22815 2.24159 2.24394 2.25040 2.25317 2.25609 2.26231 2.26512 2.26832 2.27141 2.27590 2.27877 2.28294 2.28387 2.29390 2.29606 2.30426 2.31276 2.31542 2.31762 2.32014 2.32753 2.33224 2.33289 2.33397 2.33971 2.34444 2.35201 2.35695 2.36336 2.36858 2.37055 2.37856 2.38324 2.38349 2.38592 2.38932 2.39322 2.40011 2.40200 2.40671 2.40763 2.41035 2.41889 2.42489 2.43563 2.43853 2.44046 2.44229 2.44893 2.45367 2.46431 2.46615 2.46709 2.47337 2.48104 2.48283 2.48986 2.49493 2.50182 2.50678 2.51133 2.51240 2.51997 2.52522 2.53016 2.53127 2.53308 2.53361 2.53778 2.54138 2.54523 2.54780 2.55413 2.56090 2.56293 2.56665 2.57058 2.57357 2.57745 2.58102 2.58659 2.59372 2.59512 2.59620 2.60207 2.60720 2.60855 2.61342 2.61747 2.62124 2.62376 2.62871 2.63200 2.63720 2.64068 2.64294 2.64556 2.64674 2.64861 2.65244 2.65743 2.66044 2.66287 2.66969 2.67169 2.67303 2.67902 2.68055 2.68531 2.68793 2.69413 2.69768 2.70116 2.70814 2.71319 2.71415 2.72427 2.72523 2.72672 2.73101 2.73641 2.73928 2.74403 2.74644 2.74757 2.75108 2.75385 2.75792 2.76467 2.76538 2.76703 2.77041 2.77295 2.77887 2.78228 2.78829 2.79009 2.79702 2.79874 2.80326 2.80576 2.80889 2.81125 2.81540 2.82062 2.82454 2.82844 2.82996 2.83603 2.83979 2.84346 2.85028 2.85414 2.85896 2.86050 2.86347 2.86785 2.86910 2.87166 2.87695 2.88156 2.88216 2.88528 2.88947 2.89509 2.89712 2.90373 2.90660 2.91053 2.91218 2.91865 2.92086 2.92375 2.92527 2.92853 2.93372 2.93610 2.94182 2.94418 2.95335 2.95557 2.96538 2.96999 2.97499 2.98638 2.99211 2.99707 3.00549 3.01249 3.01309 3.02398 3.02874 3.04249 3.04685 3.05003 3.06083 3.06719 3.07261 3.08305 3.08924 3.09653 3.11239 3.11838 3.12460 3.13147 3.13718 3.14587 3.15831 3.16074 3.16691 3.19942 3.20929 3.21419 3.21569 3.21821 3.22552 3.22578 3.23549 3.24648 3.24891 3.25374 3.26124 3.26901 3.27293 3.28865 3.30110 3.30472 3.30862 3.33979 3.37086 3.38504 3.39316 3.39641 3.40495 3.42237 3.42358 3.42659 3.43067 3.43106 3.43548 3.43673 3.44095 3.44127 3.44323 3.45076 3.45334 3.45528 3.45897 3.46102 3.46163 3.46291 3.46618 3.46842 3.47203 3.47656 3.48337 3.48645 3.48927 3.49924 3.51402 3.51762 3.52602 3.52998 3.53832 3.55413 3.56043 3.57168 3.57809 3.58577 3.59096 3.59381 3.63807 3.65543 3.87166 3.99597 4.01872 4.05107 4.06070 4.06341 4.09716 4.11018 4.12279 4.12913 4.13048 4.15471 4.17583 4.18738 4.19908 4.24146 4.24895 4.26573 4.27258 4.28394 4.28692 4.30320 4.33548 4.35101 4.35342 4.37196 4.41847 4.43476 4.43710 4.46232 4.46362 4.47174 4.47918 4.48823 4.50354 4.51395 4.51991 4.55137 4.56842 4.58434 4.59049 4.60630 4.62244 4.63753 4.64283 4.64605 4.67754 4.68019 4.68532 4.69548 4.70876 4.71414 4.74008 4.78296 4.78685 4.87095 4.88001 5.04050 5.14465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 C C C C C C C N O C C C C C C C C C C C C N C N C O O N C C C C C O C O C C C C O O O O C C O O C C C C O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.037842 0.243557 0.058487 0.265730 0.078059 0.074298 0.465366 -0.603688 -0.564385 0.215241 0.203982 0.246624 0.313460 0.056716 0.162840 0.532875 -0.105816 -0.111679 0.187703 0.074682 -0.088025 -0.299251 0.155617 -0.267993 0.034526 -0.495177 -0.484793 -0.448924 0.110237 0.633081 -0.076709 0.132126 -0.109458 -0.599660 -0.133697 -0.552448 -0.050365 -0.072807 -0.117961 -0.056430 -0.515761 -0.673225 -0.624914 -0.575410 -0.082845 -0.083753 -0.600026 -0.599013 -0.318257 -0.370851 -0.339433 -0.346633 -0.516246 -0.341693 -0.194873 -0.366181 -0.396215 -0.341768 -0.076036 0.295097 0.127387 0.104647 0.118635 0.099379 0.118313 0.108175 0.131281 0.118591 0.130749 0.092769 0.104309 0.105692 0.136961 0.165165 0.171006 0.145010 0.118841 0.085713 0.384502 0.364032 0.360814 0.187091 0.188541 0.185632 0.186626 0.322206 0.353800 0.140220 0.140455 0.134601 0.142356 0.131981 0.127763 0.113937 0.114101 0.118447 0.120425 0.116857 0.113344 0.118362 0.110912 0.118376 0.187632 0.183794 0.183612 0.133977 0.130916 0.124442 0.142227 0.138546 0.159221 0.122646 0.121060 0.119980 0.102499 0.109054 0.119445 0.367199 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 C C C C C C C N O C C C C C C C C C C C C N C N C O O N C C C C C O C O C C C C O O O O C C O O C C C C O C C C C C C 0.037842 0.243557 0.058487 0.265730 0.078059 0.074298 0.465366 -0.308592 -0.564385 0.215241 0.203982 0.246624 0.313460 0.056716 0.290227 0.532875 -0.001170 0.006956 0.287082 0.192995 0.020150 -0.299251 0.286898 -0.267993 0.034526 -0.495177 -0.484793 -0.081725 0.228827 0.633081 0.054040 0.224895 -0.005149 -0.599660 -0.028005 -0.552448 0.251760 0.243209 0.000880 0.029283 -0.515761 -0.288723 -0.260882 -0.214596 0.292788 0.288504 -0.277820 -0.245213 0.097018 0.031249 0.007051 0.003994 -0.516246 0.005958 0.360165 0.023154 0.043779 0.021918 0.254961 0.99997 882.096 74.808 783.382 5.610 66.619 579.653 941.780 24.265 904.461 24.449 58.096 655.089 -3.8244 -3.4826 -0.0030 -0.0016 -0.0004 3.3037 11.9659 18.1928 21.4786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9043 18.1874 21.4129 27.5759 35.9851 39.5070 42.9139 46.3703 47.8815 51.8228 58.5011 62.2179 65.8850 68.8853 71.9504 78.2217 81.9260 85.5646 88.2218 90.2396 94.2731 102.0265 105.8608 113.0423 117.2830 119.2245 125.5311 136.3031 147.4443 149.0227 150.7026 152.9661 160.1815 164.5933 171.0855 174.2706 176.9912 186.2848 187.1137 191.0094 192.9428 204.7246 207.6145 212.3794 221.0962 222.3877 225.4112 227.0634 231.6168 234.6472 239.4669 242.7575 248.5453 252.9628 261.2387 266.4690 269.4896 274.7896 282.9339 291.1827 298.5063 307.8755 313.5844 316.0048 320.7269 324.8226 332.5415 336.6385 344.1961 350.0685 359.2089 363.3491 369.1127 380.5188 383.6180 391.7473 402.3368 410.5356 416.6159 421.8331 425.3796 438.9017 443.6919 450.4869 453.1636 455.3670 463.6090 465.8772 473.6779 482.8020 486.3262 496.4949 497.4422 509.4466 514.2562 522.1090 526.7764 545.8580 559.9782 566.7837 588.7328 592.9053 594.5704 599.8268 608.6578 626.4598 629.4735 635.2737 648.5316 655.7187 656.6467 666.0902 676.0014 680.8940 691.0146 697.2405 699.9938 717.4495 725.5861 728.9795 746.7478 768.6738 778.2082 785.8813 794.4901 796.0233 818.5149 821.0447 836.4874 837.3237 850.1108 854.1668 861.5751 875.5035 877.8726 901.1886 906.7471 907.4226 912.8434 923.1703 927.8481 933.3497 935.5089 939.3319 946.0962 952.8413 962.3510 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