12-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 71 71 (6D, 7F) 6-31+G(d,p) 442.3618999999997 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;15;17;20;23;25;28;31;33;35;36;39;40;41;42;43;44;46;48;50;52;54;57;60;63;13;30;38;16;9;10;11;12;14;18;19;21;22;24;26;27;29;32;34;37;45;47;49;51;53;55;56;58;59;61;62;64;65;66;67;68;69;70;71/rA:71nC0C0C0C0C0C0C0C0H0H0H0H0N0H0C0O0C0H0H0C0H0H0C0H0C0H0H0C0H0N0C0H0C0H0C0C0H0N0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5826,-1.8275,-.597;-.7868,-2.075,-.2792;-1.5962,-1.0024,.156;-1.0442,.2562,.2423;.3105,.4785,-.0944;1.1401,-.546,-.5115;.2808,-4.1225,-.7298;-1.0307,-3.4621,-.4836;-2.6297,-1.1373,.454;-1.6518,1.0877,.5811;.713,1.4828,-.0176;2.1765,-.3756,-.7652;1.1831,-3.0101,-.979;.2551,-4.8131,-1.5775;2.5539,-3.2452,-1.119;3.351,-2.3361,-1.2371;2.895,-4.7133,-1.1032;2.5435,-5.1398,-2.0503;3.9809,-4.8014,-1.0949;2.2636,-5.471,.0888;2.9401,-5.4172,.9446;2.1803,-6.5255,-.1816;.872,-4.937,.52;.1754,-5.769,.6643;.9081,-4.1004,1.7346;.009,-3.9296,2.3168;1.8163,-3.5866,2.0332;-2.2102,-4.192,-.4627;-2.165,-5.2708,-.5879;-3.4275,-3.6803,-.3105;-4.6306,-4.4852,-.147;-3.5303,-2.6791,-.1988;-5.8202,-3.5827,-.6142;-4.5533,-5.3236,-.8459;-4.7665,-5.047,1.2597;-5.8801,-2.2569,.1143;-5.6768,-3.3881,-1.6806;-7.1179,-4.3415,-.5317;-5.3932,-6.2836,1.4396;-4.2853,-4.3583,2.3769;-5.4279,-1.1154,-.556;-6.3185,-2.1424,1.4385;-8.3464,-3.4697,-.7613;-7.2221,-5.5057,-1.5232;-7.1895,-4.7367,.4115;-5.5769,-6.8057,2.7189;-5.7112,-6.8662,.579;-4.4587,-4.8847,3.6531;-3.7741,-3.4085,2.2587;-5.3898,.1177,.0928;-5.1074,-1.1851,-1.5924;-6.2942,-.9084,2.0795;-6.6799,-3.0082,1.9848;-9.3551,-4.4135,-1.3886;-8.0505,-2.6807,-1.4552;-8.6453,-3.0237,.1849;-8.4868,-5.2395,-2.3361;-7.2993,-6.4215,-.9386;-6.3164,-5.5395,-2.1267;-5.1138,-6.1033,3.8282;-6.0639,-7.7669,2.8431;-4.0812,-4.3412,4.5127;-5.8214,.2214,1.4122;-5.0324,.9934,-.4382;-6.6412,-.8309,3.1041;-9.8235,-5.0447,-.6276;-10.1399,-3.8576,-1.9028;-8.9531,-6.1757,-2.6445;-8.2482,-4.6633,-3.2341;-5.2481,-6.5101,4.8247;-5.7991,1.1806,1.9183; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-1998673.inp" -scrdir="/tmp/" chk=im-p67-end-QST2_wB97XD_6-31plGdp_CPCM-CCl3_ener_opt_freq.chk mem=120gb nproc=16 #p uwb97xD/6-31+G(d,p) nosymm opt=(QST2,CalcFC,MaxStep=3) SCRF=(CPCM,s 1/5=1,8=3,10=4,18=20,26=3,27=202,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=2,72=7,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=7/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=3,10=4,18=20,26=3,27=202/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=7,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=7/2,8 7/30=1/1,2,3,16 1/5=1,8=3,18=20,26=3,27=202/3(-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 Interm 442.3618999999997 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;15;17;20;23;25;28;31;33;35;36;39;40;41;42;43;44;46;48;50;52;54;57;60;63;13;30;38;16;9;10;11;12;14;18;19;21;22;24;26;27;29;32;34;37;45;47;49;51;53;55;56;58;59;61;62;64;65;66;67;68;69;70;71/rA:71nC0C0C0C0C0C0C0C0H0H0H0H0N0H0C0O0C0H0H0C0H0H0C0H0C0H0H0C0H0N0C0H0C0H0C0C0H0N0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5839,-1.824,-.5479;-.7606,-2.05,-.2305;-1.576,-1.0017,.1759;-1.0387,.288,.2265;.2962,.502,-.108;1.1322,-.5497,-.4941;.2458,-4.1179,-1.0158;-1.0695,-3.5189,-.3863;-2.6063,-1.1772,.4746;-1.6625,1.1197,.5346;.7036,1.5066,-.0656;2.1726,-.384,-.7383;1.2266,-3.0463,-.8488;.2084,-4.4489,-2.057;2.5316,-3.3513,-.5092;3.38,-2.4861,-.3569;2.7624,-4.8266,-.2611;2.7153,-5.3814,-1.2061;3.7687,-4.9383,.1431;1.6895,-5.3484,.7153;1.745,-4.773,1.6455;1.8969,-6.3894,.971;.3042,-5.2032,.0779;-.0331,-6.157,-.3359;-.8448,-4.4818,.8335;-1.7025,-5.0947,1.1155;-.513,-3.9146,1.7051;-2.2309,-3.8363,-1.237;-2.563,-4.8662,-1.3566;-2.8351,-2.9248,-1.9094;-3.9178,-3.095,-2.8819;-2.4844,-1.9694,-1.7862;-3.3904,-2.4631,-4.2224;-4.039,-4.1698,-3.0285;-5.2224,-2.5289,-2.3529;-2.721,-1.1179,-4.0221;-2.6539,-3.1564,-4.638;-4.4998,-2.4146,-5.2345;-6.3959,-3.26,-2.5638;-5.2884,-1.3153,-1.6599;-1.3245,-1.0939,-3.9266;-3.436,.0724,-3.8542;-4.1269,-1.6643,-6.5076;-5.0096,-3.7917,-5.6771;-5.2912,-1.9266,-4.8043;-7.623,-2.7669,-2.1266;-6.3545,-4.2315,-3.0485;-6.5139,-.8296,-1.2146;-4.394,-.736,-1.455;-.6557,.0926,-3.6409;-.7541,-2.0085,-4.0672;-2.7641,1.2612,-3.5843;-4.5193,.0931,-3.9267;-4.9583,-2.3356,-7.5842;-3.0585,-1.8216,-6.6664;-4.3175,-.6035,-6.363;-4.8712,-3.8108,-7.1975;-6.0489,-3.8632,-5.3591;-4.4254,-4.5637,-5.179;-7.6837,-1.5481,-1.456;-8.5253,-3.3438,-2.2972;-6.5523,.1107,-.6757;-1.3758,1.2714,-3.4662;.4251,.0927,-3.5555;-3.3296,2.1782,-3.4597;-5.9921,-1.9786,-7.555;-4.5521,-2.1281,-8.5747;-5.6533,-4.4219,-7.6488;-3.9023,-4.2253,-7.4882;-8.6372,-1.1655,-1.1084;-.8567,2.1971,-3.2427; 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 12 12 12 12 12 12 12 12 1 1 1 1 14 1 12 16 12 1 1 12 1 1 12 1 12 1 1 12 1 14 12 1 12 1 12 12 1 14 12 12 12 12 12 12 1 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 2 1 0 0 0 1 1 0 1 1 0 1 0 1 1 0 1 2 0 1 0 1 0 0 1 2 0 0 0 0 0 0 1 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 13 15 15 17 17 17 20 20 20 23 23 25 25 28 28 30 30 31 31 31 33 33 33 35 35 36 36 38 38 38 39 39 40 40 41 41 42 42 43 43 43 44 44 44 46 46 48 48 50 50 52 52 54 54 54 57 57 60 63 2 6 13 3 8 4 9 5 10 6 11 12 8 13 14 23 25 28 15 16 17 18 19 20 21 22 23 24 25 26 27 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 60 62 63 64 63 65 57 66 67 68 69 70 71 1.4087 1.3949 1.4064 1.3997 1.4535 1.3875 1.0855 1.4035 1.0842 1.3908 1.0848 1.081 1.5198 1.4573 1.0934 1.5729 2.3146 1.4307 1.3782 1.2181 1.5116 1.0967 1.0899 1.5441 1.0936 1.0918 1.5533 1.0938 1.4993 1.0879 1.0885 1.0879 1.3065 1.461 1.0189 1.5688 1.0929 1.5191 1.5149 1.0935 1.504 1.3983 1.3976 1.3998 1.3994 1.524 1.5332 1.0248 1.3939 1.0866 1.3909 1.0851 1.3925 1.0871 1.3912 1.0858 1.517 1.0916 1.0877 1.5268 1.0892 1.0888 1.3927 1.0846 1.3946 1.0847 1.3921 1.0844 1.3939 1.0845 1.5276 1.0941 1.0905 1.0904 1.0933 1.0847 1.0847 1.4274 1.3999 calculate D2E/DX2 analyti|1.4001 1.3882 calculate D2E/DX2 analyti|1.3803 1.4134 calculate D2E/DX2 analyti|1.4125 1.3889 calculate D2E/DX2 analyti|1.4232 1.5091 calculate D2E/DX2 analyti|1.377 1.3981 calculate D2E/DX2 analyti|1.084 1.0869 calculate D2E/DX2 analyti|1.4136 1.3927 calculate D2E/DX2 analyti|1.0841 1.0843 calculate D2E/DX2 analyti|1.3827 1.3978 calculate D2E/DX2 analyti|1.0846 1.0849 calculate D2E/DX2 analyti|1.0805 1.0814 calculate D2E/DX2 analyti|1.4888 1.5765 calculate D2E/DX2 analyti|1.4538 1.4622 calculate D2E/DX2 analyti|1.0937 1.0932 calculate D2E/DX2 analyti|1.6046 1.5419 calculate D2E/DX2 analyti|3.0144 1.5703 calculate D2E/DX2 analyti|1.3873 1.4742 calculate D2E/DX2 analyti|1.3979 1.3825 calculate D2E/DX2 analyti|1.2149 1.2213 calculate D2E/DX2 analyti|1.5073 1.5136 calculate D2E/DX2 analyti|1.0965 1.0968 calculate D2E/DX2 analyti|1.0896 1.0902 calculate D2E/DX2 analyti|1.5471 1.5417 calculate D2E/DX2 analyti|1.0921 1.0951 calculate D2E/DX2 analyti|1.0918 1.0918 calculate D2E/DX2 analyti|1.5517 1.5319 calculate D2E/DX2 analyti|1.0947 1.0929 calculate D2E/DX2 analyti|1.4753 1.5529 calculate D2E/DX2 analyti|1.0847 1.0912 calculate D2E/DX2 analyti|1.0854 1.0916 calculate D2E/DX2 analyti|1.087 1.0887 calculate D2E/DX2 analyti|1.3291 1.2838 calculate D2E/DX2 analyti|1.4567 1.4652 calculate D2E/DX2 analyti|1.0127 1.0252 calculate D2E/DX2 analyti|1.5647 1.573 calculate D2E/DX2 analyti|1.0942 1.0915 calculate D2E/DX2 analyti|1.5209 1.5173 calculate D2E/DX2 analyti|1.5139 1.5158 calculate D2E/DX2 analyti|1.0935 1.0935 calculate D2E/DX2 analyti|1.5055 1.5025 calculate D2E/DX2 analyti|1.398 1.3986 calculate D2E/DX2 analyti|1.3978 1.3991 calculate D2E/DX2 analyti|1.3989 1.4 calculate D2E/DX2 analyti|1.3996 1.3987 calculate D2E/DX2 analyti|1.5238 1.5242 calculate D2E/DX2 analyti|1.5327 1.5337 calculate D2E/DX2 analyti|1.0252 1.0244 calculate D2E/DX2 analyti|1.3939 1.3929 calculate D2E/DX2 analyti|1.0868 1.0864 calculate D2E/DX2 analyti|1.3913 1.3914 calculate D2E/DX2 analyti|1.0851 1.0851 calculate D2E/DX2 analyti|1.3939 1.3917 calculate D2E/DX2 analyti|1.0871 1.087 calculate D2E/DX2 analyti|1.3908 1.392 calculate D2E/DX2 analyti|1.0857 1.0859 calculate D2E/DX2 analyti|1.5171 1.5169 calculate D2E/DX2 analyti|1.0916 1.0915 calculate D2E/DX2 analyti|1.0879 1.0874 calculate D2E/DX2 analyti|1.5268 1.5268 calculate D2E/DX2 analyti|1.0892 1.0892 calculate D2E/DX2 analyti|1.0887 1.0888 calculate D2E/DX2 analyti|1.3923 1.3924 calculate D2E/DX2 analyti|1.0846 1.0845 calculate D2E/DX2 analyti|1.3945 1.3939 calculate D2E/DX2 analyti|1.0848 1.0845 calculate D2E/DX2 analyti|1.392 1.3923 calculate D2E/DX2 analyti|1.0847 1.0842 calculate D2E/DX2 analyti|1.3947 1.3933 calculate D2E/DX2 analyti|1.0845 1.0845 calculate D2E/DX2 analyti|1.5277 1.5275 calculate D2E/DX2 analyti|1.0941 1.0941 calculate D2E/DX2 analyti|1.0905 1.0905 calculate D2E/DX2 analyti|1.0904 1.0903 calculate D2E/DX2 analyti|1.0933 1.0933 calculate D2E/DX2 analyti|1.0847 1.0846 calculate D2E/DX2 analyti|1.0847 1.0846 calculate D2E/DX2 analyti 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 2 2 2 7 7 25 1 1 7 13 13 16 15 15 15 18 18 19 17 17 17 21 21 22 7 7 7 20 20 24 8 8 8 23 23 26 8 8 29 28 28 31 30 30 30 33 33 34 31 31 31 36 36 37 31 31 39 33 33 41 33 33 33 43 43 44 35 35 46 35 35 48 36 36 50 36 36 52 38 38 38 54 54 55 38 38 38 57 57 58 39 39 60 40 40 60 41 41 63 42 42 63 43 43 43 57 57 66 44 44 44 54 54 68 46 46 48 50 50 52 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 8 8 8 13 13 13 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 36 36 36 38 38 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 46 46 46 48 48 48 50 50 50 52 52 52 54 54 54 54 54 54 57 57 57 57 57 57 60 60 60 63 63 63 6 13 13 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 13 14 23 14 23 23 7 25 28 25 28 28 7 15 15 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 20 24 25 24 25 25 23 26 27 26 27 27 29 30 30 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 40 41 42 42 43 44 45 44 45 45 46 47 47 48 49 49 50 51 51 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 60 61 61 60 62 62 63 64 64 63 65 65 57 66 67 66 67 67 54 68 69 68 69 69 48 70 70 52 71 71 121.1179 110.1419 128.7238 120.4148 106.6878 132.8207 118.5634 121.5115 119.5527 120.4031 120.1089 119.1723 121.7984 118.8754 119.0628 117.5477 120.5822 121.8468 101.8502 115.1511 103.9292 111.0644 113.1801 111.235 109.5969 101.6297 126.5112 72.1685 117.5986 115.2068 111.6731 124.2175 119.1726 120.8803 115.0459 124.0095 110.4941 105.984 111.7088 107.3514 109.0467 112.1477 107.297 109.1671 114.1099 106.935 110.7929 108.2981 110.2936 107.6655 99.6498 109.8319 118.238 110.3448 76.0733 94.2454 121.767 125.0312 116.345 114.4859 119.6388 123.3331 116.9991 125.7873 117.8505 116.1148 105.2243 104.6467 114.3593 107.9591 115.3813 108.5853 112.8905 107.0973 109.4835 108.6153 115.0743 102.9155 118.6316 122.1041 119.263 117.871 122.8597 119.2029 113.4582 114.1065 107.693 106.3968 107.7013 107.1517 120.4916 120.0838 119.3506 120.1657 119.7644 119.6515 120.4333 120.0381 119.5193 120.1759 121.1138 118.7017 103.9831 106.8842 109.0048 111.6083 115.5327 109.3419 105.5672 107.0997 109.0189 112.0267 113.4997 109.3354 119.8459 120.0026 120.076 120.2882 120.1504 119.2291 119.9638 119.5409 120.4006 120.2811 119.503 120.2128 102.4569 110.8064 110.8735 111.2541 113.1031 108.3007 103.586 110.7708 110.4379 113.3354 110.4199 108.2565 119.8255 120.2015 119.9475 119.8542 120.4104 119.5698 121.807 121.2482 calculate D2E/DX2 analyti|109.2963 110.2031 calculate D2E/DX2 analyti|128.8957 128.4991 calculate D2E/DX2 analyti|119.1265 120.5571 calculate D2E/DX2 analyti|107.5423 109.2909 calculate D2E/DX2 analyti|133.3291 130.1422 calculate D2E/DX2 analyti|118.9243 118.7648 calculate D2E/DX2 analyti|122.4493 121.0006 calculate D2E/DX2 analyti|118.6001 120.2165 calculate D2E/DX2 analyti|120.8665 120.091 calculate D2E/DX2 analyti|119.7367 119.7837 calculate D2E/DX2 analyti|119.3945 120.1235 calculate D2E/DX2 analyti|122.0249 121.6028 calculate D2E/DX2 analyti|118.9726 119.5219 calculate D2E/DX2 analyti|119.0015 118.8748 calculate D2E/DX2 analyti|117.2409 117.7146 calculate D2E/DX2 analyti|120.789 120.7887 calculate D2E/DX2 analyti|121.97 121.4957 calculate D2E/DX2 analyti|103.6303 103.624 calculate D2E/DX2 analyti|112.802 117.8258 calculate D2E/DX2 analyti|114.8924 90.9039 calculate D2E/DX2 analyti|111.3949 110.7149 calculate D2E/DX2 analyti|107.0526 114.1691 calculate D2E/DX2 analyti|106.9668 117.6278 calculate D2E/DX2 analyti|107.764 103.903 calculate D2E/DX2 analyti|89.4533 119.1693 calculate D2E/DX2 analyti|131.0226 115.4963 calculate D2E/DX2 analyti|57.398 87.5808 calculate D2E/DX2 analyti|121.2059 110.1833 calculate D2E/DX2 analyti|115.1138 115.4034 calculate D2E/DX2 analyti|109.7623 110.6802 calculate D2E/DX2 analyti|126.7586 124.588 calculate D2E/DX2 analyti|119.8075 119.9671 calculate D2E/DX2 analyti|121.8239 122.0066 calculate D2E/DX2 analyti|112.6233 113.5298 calculate D2E/DX2 analyti|125.5527 124.3412 calculate D2E/DX2 analyti|107.292 110.2028 calculate D2E/DX2 analyti|107.7174 107.5406 calculate D2E/DX2 analyti|113.1248 109.1202 calculate D2E/DX2 analyti|107.1343 107.8888 calculate D2E/DX2 analyti|110.1357 110.1559 calculate D2E/DX2 analyti|111.1768 111.8921 calculate D2E/DX2 analyti|109.0788 108.9575 calculate D2E/DX2 analyti|108.2554 109.8049 calculate D2E/DX2 analyti|114.299 109.4934 calculate D2E/DX2 analyti|106.7955 107.0025 calculate D2E/DX2 analyti|108.7131 110.4584 calculate D2E/DX2 analyti|109.4372 111.0736 calculate D2E/DX2 analyti|106.7819 113.3323 calculate D2E/DX2 analyti|104.7144 109.5118 calculate D2E/DX2 analyti|111.2494 89.437 calculate D2E/DX2 analyti|110.2257 110.7294 calculate D2E/DX2 analyti|113.7028 120.706 calculate D2E/DX2 analyti|109.758 111.1776 calculate D2E/DX2 analyti|59.9 90.7309 calculate D2E/DX2 analyti|80.1282 115.6375 calculate D2E/DX2 analyti|129.8232 110.1895 calculate D2E/DX2 analyti|120.7276 116.5133 calculate D2E/DX2 analyti|121.0252 113.8892 calculate D2E/DX2 analyti|118.1248 108.9327 calculate D2E/DX2 analyti|119.0132 120.4913 calculate D2E/DX2 analyti|125.3003 121.3439 calculate D2E/DX2 analyti|115.684 118.0693 calculate D2E/DX2 analyti|123.8125 127.8005 calculate D2E/DX2 analyti|119.0965 115.9611 calculate D2E/DX2 analyti|116.7452 116.1555 calculate D2E/DX2 analyti|106.0049 105.7346 calculate D2E/DX2 analyti|107.0586 106.5943 calculate D2E/DX2 analyti|112.4396 111.1345 calculate D2E/DX2 analyti|107.7539 108.5676 calculate D2E/DX2 analyti|114.9171 115.8168 calculate D2E/DX2 analyti|108.3071 108.5835 calculate D2E/DX2 analyti|113.0458 113.0757 calculate D2E/DX2 analyti|107.104 107.1549 calculate D2E/DX2 analyti|110.3817 109.8406 calculate D2E/DX2 analyti|108.5839 108.3894 calculate D2E/DX2 analyti|112.391 112.7346 calculate D2E/DX2 analyti|104.8466 105.1746 calculate D2E/DX2 analyti|119.0636 118.2828 calculate D2E/DX2 analyti|121.7714 122.4696 calculate D2E/DX2 analyti|119.1648 119.2462 calculate D2E/DX2 analyti|118.1143 117.6904 calculate D2E/DX2 analyti|122.6407 123.0502 calculate D2E/DX2 analyti|119.1977 119.1552 calculate D2E/DX2 analyti|113.4702 113.446 calculate D2E/DX2 analyti|113.9503 114.2627 calculate D2E/DX2 analyti|107.753 107.6332 calculate D2E/DX2 analyti|106.3984 106.3949 calculate D2E/DX2 analyti|107.6307 107.7719 calculate D2E/DX2 analyti|107.3163 106.9873 calculate D2E/DX2 analyti|120.5626 120.4497 calculate D2E/DX2 analyti|120.2301 120.1837 calculate D2E/DX2 analyti|119.1708 119.3482 calculate D2E/DX2 analyti|120.2481 120.1864 calculate D2E/DX2 analyti|120.4212 121.1814 calculate D2E/DX2 analyti|119.3307 118.6319 calculate D2E/DX2 analyti|120.5107 120.5299 calculate D2E/DX2 analyti|119.9839 120.0127 calculate D2E/DX2 analyti|119.5048 119.4552 calculate D2E/DX2 analyti|120.2126 120.2204 calculate D2E/DX2 analyti|121.0039 121.2086 calculate D2E/DX2 analyti|118.7833 118.5707 calculate D2E/DX2 analyti|104.0283 103.9379 calculate D2E/DX2 analyti|106.9069 106.8616 calculate D2E/DX2 analyti|108.9679 109.0416 calculate D2E/DX2 analyti|111.5303 111.6862 calculate D2E/DX2 analyti|115.5949 115.4706 calculate D2E/DX2 analyti|109.328 109.3559 calculate D2E/DX2 analyti|105.5597 105.5747 calculate D2E/DX2 analyti|107.2313 106.9682 calculate D2E/DX2 analyti|108.9999 109.0378 calculate D2E/DX2 analyti|111.938 112.1153 calculate D2E/DX2 analyti|113.5386 113.4608 calculate D2E/DX2 analyti|109.2905 109.3803 calculate D2E/DX2 analyti|119.8958 119.9653 calculate D2E/DX2 analyti|119.7459 119.6873 calculate D2E/DX2 analyti|120.3486 120.3401 calculate D2E/DX2 analyti|120.2891 120.2565 calculate D2E/DX2 analyti|119.5946 119.528 calculate D2E/DX2 analyti|120.1162 120.2152 calculate D2E/DX2 analyti|119.9049 119.9348 calculate D2E/DX2 analyti|119.6875 119.6926 calculate D2E/DX2 analyti|120.4048 120.3725 calculate D2E/DX2 analyti|120.2739 120.2411 calculate D2E/DX2 analyti|119.557 119.5135 calculate D2E/DX2 analyti|120.1685 120.244 calculate D2E/DX2 analyti|102.4101 102.5037 calculate D2E/DX2 analyti|110.8511 110.7617 calculate D2E/DX2 analyti|110.8758 110.8712 calculate D2E/DX2 analyti|111.2684 111.2399 calculate D2E/DX2 analyti|113.0948 113.1114 calculate D2E/DX2 analyti|108.2954 108.3061 calculate D2E/DX2 analyti|103.5874 103.5845 calculate D2E/DX2 analyti|110.8024 110.7392 calculate D2E/DX2 analyti|110.3938 110.4819 calculate D2E/DX2 analyti|113.3628 113.3079 calculate D2E/DX2 analyti|110.3926 110.4471 calculate D2E/DX2 analyti|108.2648 108.2482 calculate D2E/DX2 analyti|119.8068 119.8652 calculate D2E/DX2 analyti|120.1024 120.0966 calculate D2E/DX2 analyti|120.0837 120.0315 calculate D2E/DX2 analyti|119.8865 119.9016 calculate D2E/DX2 analyti|120.1103 120.0579 calculate D2E/DX2 analyti|120.0007 120.04 calculate D2E/DX2 analyti 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 6 6 13 13 2 2 13 13 2 2 6 6 1 1 8 8 1 1 1 3 3 3 2 2 9 9 3 3 10 10 4 4 11 11 13 13 13 14 14 14 23 23 23 8 8 14 14 23 23 8 8 8 13 13 13 14 14 14 2 2 2 7 7 7 28 28 28 2 2 7 7 25 25 1 1 7 7 13 13 13 16 16 16 15 15 15 18 18 18 19 19 19 17 17 17 21 21 21 22 22 22 7 7 7 20 20 20 24 24 24 8 8 29 29 28 28 28 32 32 32 30 30 30 34 34 34 35 35 35 30 30 33 33 34 34 31 31 37 37 38 38 31 31 31 36 36 36 37 37 37 31 31 40 40 31 31 39 39 33 33 42 42 33 33 41 41 33 33 33 44 44 44 45 45 45 33 33 33 43 43 43 45 45 45 35 35 47 47 35 35 49 49 36 36 51 51 36 36 53 53 38 38 38 55 55 55 56 56 56 38 38 38 58 58 58 59 59 59 39 39 61 61 40 40 62 62 41 41 64 64 42 42 65 65 43 43 43 66 66 66 67 67 67 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 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 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 46 46 46 46 48 48 48 48 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 54 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 8 8 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 46 46 46 46 48 48 48 48 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 54 57 57 57 57 57 57 57 57 57 60 60 60 60 60 60 60 60 63 63 63 63 63 63 63 63 57 57 57 57 57 57 57 57 57 3 8 3 8 5 12 5 12 7 15 7 15 4 9 4 9 7 25 28 7 25 28 5 10 5 10 6 11 6 11 1 12 1 12 2 25 28 2 25 28 2 25 28 1 15 1 15 1 15 20 24 25 20 24 25 20 24 25 23 26 27 23 26 27 23 26 27 29 30 29 30 29 30 16 17 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 31 32 31 32 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 39 40 39 40 41 42 41 42 41 42 43 44 45 43 44 45 43 44 45 46 47 46 47 48 49 48 49 50 51 50 51 52 53 52 53 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 59 60 61 60 61 60 62 60 62 63 64 63 64 63 65 63 65 57 66 67 57 66 67 57 66 67 54 68 69 54 68 69 54 68 69 48 70 48 70 46 70 46 70 52 71 52 71 50 71 50 71 44 68 69 44 68 69 44 68 69 -2.2433 -179.4499 176.4069 -0.7997 4.1999 -177.5232 -174.1757 4.1012 -0.7089 -155.4741 177.8099 23.0447 -1.4042 -174.3645 174.9467 1.9864 1.9509 76.9647 -149.1401 -174.7643 -99.7505 34.1448 2.9486 -170.5461 176.0502 2.5555 -0.9228 -174.9695 172.6324 -1.4143 -2.6533 179.093 171.3826 -6.8711 -2.2589 -98.589 151.7372 -122.539 141.1309 31.4572 115.5432 19.2131 -90.4607 1.7943 157.9816 124.8992 -78.9135 -109.1469 47.0404 -154.4456 85.7274 -29.3766 -44.7907 -164.6178 80.2782 81.072 -38.7551 -153.8591 -127.2634 107.6631 -14.6677 -20.1954 -145.269 92.4003 92.5388 -32.5348 -154.8655 -174.0712 3.9071 36.8522 -145.1694 -45.3409 132.6375 -22.7495 154.4479 -175.7653 1.4321 72.9611 -171.0468 -48.6259 -109.9407 6.0515 128.4724 -76.9589 167.4953 46.1823 160.6217 45.0759 -76.2371 41.8605 -73.6853 165.0017 -0.7888 117.7207 -114.4579 120.4343 -121.0562 6.7652 -122.5817 -4.0723 123.7492 18.7903 104.1623 -100.0572 138.1735 -136.4545 19.326 -94.2477 -8.8758 146.9048 -170.1268 3.9153 7.9011 -178.0567 -140.4909 -26.8244 91.8573 45.3754 159.0419 -82.2764 -53.1244 66.3734 177.2818 -164.4513 -44.9536 65.9548 73.9065 -166.5958 -55.6874 -142.6607 37.7536 95.0724 -84.5133 -26.2321 154.1822 99.7819 -77.2262 -18.8357 164.1562 -133.5436 49.4483 172.8982 -65.009 53.7981 44.5043 166.5972 -74.5958 -73.4563 48.6365 167.4436 -177.3486 5.797 2.249 -174.6053 176.5263 3.9748 -3.0569 -175.6084 -174.7911 4.0939 2.3299 -178.7851 177.2587 -3.8185 0.2887 179.2115 149.89 31.714 -86.3605 23.6053 -94.5707 147.3548 -91.0147 150.8093 32.7348 -123.9117 116.5484 -1.6453 1.9811 -117.5588 124.2475 116.9743 -2.5656 -120.7592 0.8706 -175.9725 177.7479 0.9048 0.7555 -172.5758 173.3155 -0.0159 -3.4831 -179.9576 177.6261 1.1517 -1.758 177.6048 179.2935 -1.3437 -40.0162 78.7402 -160.9676 74.8541 -166.3895 -46.0974 -159.4134 -40.657 79.6351 -26.6046 -148.4414 91.6318 89.6253 -32.2115 -152.1383 -145.9462 92.217 -27.7098 -3.1921 178.6448 173.6487 -4.5145 2.3899 -179.4423 175.7824 -6.0498 1.9979 -173.304 178.4417 3.1398 0.6146 175.9562 -178.7436 -3.402 41.2894 161.3951 -76.9594 -77.1513 42.9544 164.5999 160.6925 -79.2018 42.4437 -1.1282 -1.3822 calculate D2E/DX2 analyti|179.3339 179.6461 calculate D2E/DX2 analyti|179.1958 176.2645 calculate D2E/DX2 analyti|-0.3421 -2.7073 calculate D2E/DX2 analyti|0.4791 0.1785 calculate D2E/DX2 analyti|-179.4037 179.8356 calculate D2E/DX2 analyti|-179.9138 -176.9992 calculate D2E/DX2 analyti|0.2034 2.6579 calculate D2E/DX2 analyti|-8.7286 12.0672 calculate D2E/DX2 analyti|-166.8008 -143.2747 calculate D2E/DX2 analyti|171.6252 -170.5037 calculate D2E/DX2 analyti|13.5529 34.1544 calculate D2E/DX2 analyti|0.9343 1.7342 calculate D2E/DX2 analyti|-177.1716 -176.7229 calculate D2E/DX2 analyti|-179.6714 -179.5353 calculate D2E/DX2 analyti|2.2227 2.0075 calculate D2E/DX2 analyti|8.9608 -6.691 calculate D2E/DX2 analyti|64.2901 88.3787 calculate D2E/DX2 analyti|-172.0491 -127.477 calculate D2E/DX2 analyti|-170.4843 174.4673 calculate D2E/DX2 analyti|-115.155 -90.463 calculate D2E/DX2 analyti|8.5058 53.6813 calculate D2E/DX2 analyti|-0.1451 -0.9275 calculate D2E/DX2 analyti|-179.5965 179.5666 calculate D2E/DX2 analyti|178.0344 177.5422 calculate D2E/DX2 analyti|-1.417 -1.9638 calculate D2E/DX2 analyti|-0.5214 -0.263 calculate D2E/DX2 analyti|179.8458 179.9976 calculate D2E/DX2 analyti|178.9318 179.2413 calculate D2E/DX2 analyti|-0.7009 -0.4981 calculate D2E/DX2 analyti|0.3447 0.6367 calculate D2E/DX2 analyti|-179.774 -179.0178 calculate D2E/DX2 analyti|179.9773 -179.6222 calculate D2E/DX2 analyti|-0.1413 0.7232 calculate D2E/DX2 analyti|-13.6405 13.0491 calculate D2E/DX2 analyti|-91.1196 -106.4291 calculate D2E/DX2 analyti|167.2503 137.3436 calculate D2E/DX2 analyti|-134.2463 -109.5987 calculate D2E/DX2 analyti|148.2745 130.9231 calculate D2E/DX2 analyti|46.6444 14.6959 calculate D2E/DX2 analyti|102.7937 128.2099 calculate D2E/DX2 analyti|25.3146 8.7318 calculate D2E/DX2 analyti|-76.3155 -107.4955 calculate D2E/DX2 analyti|13.6697 -15.4978 calculate D2E/DX2 analyti|173.5 141.1447 calculate D2E/DX2 analyti|135.2234 111.742 calculate D2E/DX2 analyti|-64.9463 -91.6155 calculate D2E/DX2 analyti|-108.1609 -112.7686 calculate D2E/DX2 analyti|51.6694 43.8739 calculate D2E/DX2 analyti|-176.7541 -132.3199 calculate D2E/DX2 analyti|66.3392 103.4992 calculate D2E/DX2 analyti|-52.1589 -8.8225 calculate D2E/DX2 analyti|-62.2934 -26.9355 calculate D2E/DX2 analyti|-179.2001 -151.1164 calculate D2E/DX2 analyti|62.3019 96.5619 calculate D2E/DX2 analyti|57.2128 105.3239 calculate D2E/DX2 analyti|-59.694 -18.8571 calculate D2E/DX2 analyti|-178.192 -131.1788 calculate D2E/DX2 analyti|-140.7941 -113.2555 calculate D2E/DX2 analyti|84.7508 126.6574 calculate D2E/DX2 analyti|-33.7969 2.6066 calculate D2E/DX2 analyti|-29.1844 -8.669 calculate D2E/DX2 analyti|-163.6395 -128.7562 calculate D2E/DX2 analyti|77.8127 107.1931 calculate D2E/DX2 analyti|83.1149 102.5683 calculate D2E/DX2 analyti|-51.3402 -17.5188 calculate D2E/DX2 analyti|-169.8879 -141.5696 calculate D2E/DX2 analyti|-176.3086 -176.2837 calculate D2E/DX2 analyti|4.2881 7.3386 calculate D2E/DX2 analyti|2.567 66.3985 calculate D2E/DX2 analyti|-176.8363 -109.9792 calculate D2E/DX2 analyti|-63.1164 -30.7701 calculate D2E/DX2 analyti|117.4803 152.8522 calculate D2E/DX2 analyti|-18.8026 -26.5896 calculate D2E/DX2 analyti|161.1535 149.552 calculate D2E/DX2 analyti|-174.9097 -179.8104 calculate D2E/DX2 analyti|5.0464 -3.6688 calculate D2E/DX2 analyti|71.6983 71.1225 calculate D2E/DX2 analyti|-173.2536 -171.5175 calculate D2E/DX2 analyti|-49.969 -49.9535 calculate D2E/DX2 analyti|-108.3476 -112.8402 calculate D2E/DX2 analyti|6.7006 4.5197 calculate D2E/DX2 analyti|129.9851 126.0838 calculate D2E/DX2 analyti|-88.1557 -58.1514 calculate D2E/DX2 analyti|155.9926 -175.0441 calculate D2E/DX2 analyti|33.7573 62.7551 calculate D2E/DX2 analyti|151.7892 -179.256 calculate D2E/DX2 analyti|35.9376 63.8513 calculate D2E/DX2 analyti|-86.2978 -58.3495 calculate D2E/DX2 analyti|33.1977 60.7351 calculate D2E/DX2 analyti|-82.6539 -56.1576 calculate D2E/DX2 analyti|155.1107 -178.3584 calculate D2E/DX2 analyti|20.5368 -23.5751 calculate D2E/DX2 analyti|133.7307 99.9407 calculate D2E/DX2 analyti|-102.5442 -127.6815 calculate D2E/DX2 analyti|142.65 96.4168 calculate D2E/DX2 analyti|-104.156 -140.0674 calculate D2E/DX2 analyti|19.569 -7.6896 calculate D2E/DX2 analyti|-101.0508 -145.0139 calculate D2E/DX2 analyti|12.1432 -21.4981 calculate D2E/DX2 analyti|135.8682 110.8797 calculate D2E/DX2 analyti|24.1397 8.8574 calculate D2E/DX2 analyti|79.0332 128.1935 calculate D2E/DX2 analyti|-96.8688 -103.6712 calculate D2E/DX2 analyti|144.7406 125.9115 calculate D2E/DX2 analyti|-160.3658 -114.7524 calculate D2E/DX2 analyti|23.7322 13.3829 calculate D2E/DX2 analyti|-91.2807 -101.8994 calculate D2E/DX2 analyti|-36.3871 17.4367 calculate D2E/DX2 analyti|147.7109 145.572 calculate D2E/DX2 analyti|-173.014 174.1484 calculate D2E/DX2 analyti|0.0055 -2.3885 calculate D2E/DX2 analyti|7.565 -2.3142 calculate D2E/DX2 analyti|-179.4155 -178.8512 calculate D2E/DX2 analyti|-156.2013 -122.4021 calculate D2E/DX2 analyti|-41.3768 -6.9881 calculate D2E/DX2 analyti|77.4527 111.1574 calculate D2E/DX2 analyti|30.6283 54.129 calculate D2E/DX2 analyti|145.4528 169.543 calculate D2E/DX2 analyti|-95.7177 -72.3115 calculate D2E/DX2 analyti|-55.1738 -45.2508 calculate D2E/DX2 analyti|64.3819 74.1154 calculate D2E/DX2 analyti|177.9801 -172.1426 calculate D2E/DX2 analyti|-169.522 -159.3075 calculate D2E/DX2 analyti|-49.9663 -39.9413 calculate D2E/DX2 analyti|63.6319 73.8006 calculate D2E/DX2 analyti|69.6538 78.2831 calculate D2E/DX2 analyti|-170.7905 -162.3507 calculate D2E/DX2 analyti|-57.1923 -48.6087 calculate D2E/DX2 analyti|-148.3922 -137.9523 calculate D2E/DX2 analyti|31.8015 41.6214 calculate D2E/DX2 analyti|90.2237 101.3849 calculate D2E/DX2 analyti|-89.5827 -79.0414 calculate D2E/DX2 analyti|-30.297 -21.0161 calculate D2E/DX2 analyti|149.8967 158.5576 calculate D2E/DX2 analyti|103.071 97.1305 calculate D2E/DX2 analyti|-74.4058 -79.1205 calculate D2E/DX2 analyti|-15.6297 -21.5221 calculate D2E/DX2 analyti|166.8935 162.2269 calculate D2E/DX2 analyti|-131.1538 -137.5232 calculate D2E/DX2 analyti|51.3694 46.2258 calculate D2E/DX2 analyti|171.0138 173.0353 calculate D2E/DX2 analyti|-67.0051 -64.76 calculate D2E/DX2 analyti|51.954 53.8949 calculate D2E/DX2 analyti|43.8042 45.9522 calculate D2E/DX2 analyti|165.7853 168.1568 calculate D2E/DX2 analyti|-75.2556 -73.1882 calculate D2E/DX2 analyti|-73.9575 -71.9558 calculate D2E/DX2 analyti|48.0236 50.2489 calculate D2E/DX2 analyti|166.9827 168.9038 calculate D2E/DX2 analyti|-177.7222 -178.4037 calculate D2E/DX2 analyti|4.4956 3.17 calculate D2E/DX2 analyti|2.0893 2.0085 calculate D2E/DX2 analyti|-175.6929 -176.4179 calculate D2E/DX2 analyti|178.254 178.9433 calculate D2E/DX2 analyti|-1.6849 -1.2629 calculate D2E/DX2 analyti|-1.5522 -1.487 calculate D2E/DX2 analyti|178.5089 178.3069 calculate D2E/DX2 analyti|-176.3692 -175.0744 calculate D2E/DX2 analyti|3.9324 4.3732 calculate D2E/DX2 analyti|1.1969 1.3275 calculate D2E/DX2 analyti|-178.5015 -179.2249 calculate D2E/DX2 analyti|176.996 175.6466 calculate D2E/DX2 analyti|-2.8528 -4.1404 calculate D2E/DX2 analyti|-0.4546 -0.5521 calculate D2E/DX2 analyti|179.6967 179.661 calculate D2E/DX2 analyti|149.5806 150.1993 calculate D2E/DX2 analyti|31.4614 31.9665 calculate D2E/DX2 analyti|-86.5897 -86.1315 calculate D2E/DX2 analyti|23.4873 23.7233 calculate D2E/DX2 analyti|-94.6319 -94.5095 calculate D2E/DX2 analyti|147.3171 147.3925 calculate D2E/DX2 analyti|-91.2895 -90.7398 calculate D2E/DX2 analyti|150.5913 151.0273 calculate D2E/DX2 analyti|32.5402 32.9294 calculate D2E/DX2 analyti|-123.6643 -124.1592 calculate D2E/DX2 analyti|116.8372 116.2596 calculate D2E/DX2 analyti|-1.3664 -1.9243 calculate D2E/DX2 analyti|2.1382 1.8239 calculate D2E/DX2 analyti|-117.3603 -117.7573 calculate D2E/DX2 analyti|124.4361 124.0588 calculate D2E/DX2 analyti|117.1284 116.8203 calculate D2E/DX2 analyti|-2.3701 -2.761 calculate D2E/DX2 analyti|-120.5736 -120.9448 calculate D2E/DX2 analyti|-1.0718 -1.0202 calculate D2E/DX2 analyti|-179.9358 179.9633 calculate D2E/DX2 analyti|176.7336 177.4192 calculate D2E/DX2 analyti|-2.1303 -1.5972 calculate D2E/DX2 analyti|0.0045 -0.0182 calculate D2E/DX2 analyti|-179.9876 179.8017 calculate D2E/DX2 analyti|179.9441 -179.8173 calculate D2E/DX2 analyti|-0.048 0.0026 calculate D2E/DX2 analyti|-0.8841 -0.9033 calculate D2E/DX2 analyti|179.7171 179.0875 calculate D2E/DX2 analyti|178.8158 179.646 calculate D2E/DX2 analyti|-0.583 -0.3632 calculate D2E/DX2 analyti|-0.5989 -0.6449 calculate D2E/DX2 analyti|179.6874 179.7836 calculate D2E/DX2 analyti|179.2532 179.1476 calculate D2E/DX2 analyti|-0.4605 -0.4239 calculate D2E/DX2 analyti|-39.9625 -40.0699 calculate D2E/DX2 analyti|78.8051 78.6753 calculate D2E/DX2 analyti|-160.8783 -161.057 calculate D2E/DX2 analyti|74.9235 74.7847 calculate D2E/DX2 analyti|-166.3089 -166.4701 calculate D2E/DX2 analyti|-45.9923 -46.2024 calculate D2E/DX2 analyti|-159.3798 -159.4472 calculate D2E/DX2 analyti|-40.6121 -40.702 calculate D2E/DX2 analyti|79.7044 79.5657 calculate D2E/DX2 analyti|-26.7387 -26.4704 calculate D2E/DX2 analyti|-148.6255 -148.2573 calculate D2E/DX2 analyti|91.4457 91.8179 calculate D2E/DX2 analyti|89.5985 89.6521 calculate D2E/DX2 analyti|-32.2883 -32.1348 calculate D2E/DX2 analyti|-152.2171 -152.0596 calculate D2E/DX2 analyti|-146.0741 -145.8183 calculate D2E/DX2 analyti|92.0392 92.3948 calculate D2E/DX2 analyti|-27.8897 -27.53 calculate D2E/DX2 analyti|-0.4983 -0.5046 calculate D2E/DX2 analyti|-179.5288 -179.5647 calculate D2E/DX2 analyti|178.3587 178.5054 calculate D2E/DX2 analyti|-0.6718 -0.5548 calculate D2E/DX2 analyti|1.0308 1.023 calculate D2E/DX2 analyti|-179.9385 -179.9162 calculate D2E/DX2 analyti|-178.9771 -178.7957 calculate D2E/DX2 analyti|0.0536 0.2651 calculate D2E/DX2 analyti|-0.179 -0.3059 calculate D2E/DX2 analyti|-179.6117 179.954 calculate D2E/DX2 analyti|179.2154 179.7034 calculate D2E/DX2 analyti|-0.2172 -0.0368 calculate D2E/DX2 analyti|0.9193 1.0789 calculate D2E/DX2 analyti|-179.6474 -179.181 calculate D2E/DX2 analyti|-179.3687 -179.3528 calculate D2E/DX2 analyti|0.0646 0.3873 calculate D2E/DX2 analyti|41.3257 41.2532 calculate D2E/DX2 analyti|161.485 161.3051 calculate D2E/DX2 analyti|-76.8595 -77.0593 calculate D2E/DX2 analyti|-77.1476 -77.155 calculate D2E/DX2 analyti|43.0118 42.897 calculate D2E/DX2 analyti|164.6672 164.5325 calculate D2E/DX2 analyti|160.6986 160.6864 calculate D2E/DX2 analyti|-79.142 -79.2616 calculate D2E/DX2 analyti|42.5134 42.3739 calculate D2E/DX2 analyti 0.10000e-02 0.10000e-05 F 71 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 859 RedAO= T EigKep= 1.01D-06 NBF= 859 NBsUse= 854 1.00D-06 EigRej= 9.22D-07 NBFU= 854 Berny optimization. saddle point Step number 426 out of a maximum of 426 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00724 0.00043 0.00083 0.00201 0.00421 0.00450 0.00502 0.00647 0.00687 0.00717 0.00832 0.01020 0.01143 0.01169 0.01426 0.01459 0.01568 0.01623 0.01647 0.01686 0.01791 0.01813 0.01829 0.01837 0.01846 0.01907 0.02045 0.02049 0.02227 0.02244 0.02283 0.02325 0.02366 0.02504 0.02522 0.02589 0.02607 0.02642 0.02652 0.02750 0.02768 0.02794 0.02851 0.02879 0.02891 0.02911 0.02931 0.02941 0.03436 0.03617 0.03874 0.03919 0.03965 0.04066 0.04123 0.04171 0.04310 0.04357 0.04378 0.04436 0.04659 0.04776 0.04921 0.04966 0.05078 0.05105 0.05418 0.05544 0.05760 0.05831 0.06000 0.06040 0.06127 0.06294 0.06455 0.06754 0.06834 0.07095 0.07281 0.07392 0.07626 0.08015 0.08346 0.08933 0.09135 0.09663 0.09872 0.10225 0.10419 0.10914 0.11082 0.11131 0.11164 0.11650 0.11707 0.11847 0.12034 0.12166 0.12281 0.12317 0.12435 0.12463 0.12849 0.13036 0.13099 0.13906 0.14359 0.14624 0.15959 0.17433 0.17810 0.18277 0.18671 0.18828 0.18947 0.19105 0.19237 0.19345 0.19419 0.19539 0.19657 0.19854 0.19968 0.20340 0.20676 0.21250 0.21526 0.21995 0.22486 0.23578 0.23805 0.23878 0.24491 0.24901 0.25642 0.26183 0.26538 0.27208 0.28002 0.29029 0.29227 0.29406 0.29639 0.30098 0.30298 0.30406 0.30868 0.32852 0.33022 0.33889 0.33935 0.34149 0.34231 0.34289 0.34501 0.34542 0.34589 0.34827 0.34888 0.35185 0.35428 0.35461 0.35540 0.35586 0.35677 0.36082 0.36137 0.36191 0.36287 0.36316 0.36347 0.36378 0.36594 0.36715 0.36831 0.36849 0.36861 0.36890 0.36923 0.37020 0.37040 0.37063 0.37709 0.37776 0.38369 0.40666 0.41512 0.42399 0.42691 0.42720 0.43090 0.43310 0.43688 0.44070 0.45584 0.47864 0.48106 0.48442 0.48515 0.48690 0.48789 0.51797 0.52211 0.52313 0.59924 0.85836 1.87238 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 D106 D103 D109 A56 D107 1 0.36430 0.34748 0.33395 0.28147 0.18253 D63 D60 R17 D66 D104 2.325106136e-04 -1.41013821e-04 Linear search 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 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 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 2.69779 2.64164 2.60196 2.66977 2.68305 2.60215 2.04768 2.67007 2.04836 2.61630 2.04969 2.04173 2.84920 2.76161 2.07714 2.94267 5.44612 2.62972 2.63019 2.29848 2.84991 2.07276 2.06002 2.90673 2.06716 2.06251 2.95002 2.06717 2.82368 2.04923 2.05325 2.05335 2.50892 2.75649 1.91491 2.95489 2.06757 2.87548 2.86056 2.06653 2.84556 2.64134 2.64241 2.64367 2.64456 2.87580 2.89743 1.93713 2.63428 2.05342 2.62890 2.05086 2.63387 2.05454 2.62844 2.05140 2.86582 2.06309 2.05560 2.88755 2.05770 2.05782 2.63084 2.04965 2.63543 2.05003 2.63079 2.04984 2.63531 2.04952 2.88737 2.06787 2.06074 2.06043 2.06592 2.04981 2.04980 2.12552 1.90903 2.24859 2.07926 1.88261 2.32131 2.07682 2.13564 2.07028 2.10722 2.09110 2.08482 2.13079 2.07658 2.07577 2.04654 2.10796 2.12868 1.79432 1.91703 2.01257 1.89535 1.93619 1.90362 1.89629 1.94280 2.28677 1.05980 2.09862 1.59016 1.94023 2.24223 2.10067 2.13099 1.95901 2.19302 1.89346 1.88168 1.94032 1.87539 1.93373 1.93699 1.88929 1.90477 1.99095 1.86078 1.89859 1.91486 1.90829 1.85310 1.93816 1.90388 1.95225 1.90526 1.10961 1.81390 1.77763 2.12561 2.08892 2.06861 2.07266 2.19598 2.01420 2.14157 2.08302 2.03456 1.85491 1.86576 1.95238 1.87914 2.01538 1.88964 1.97958 1.86806 1.92317 1.89232 1.96054 1.83143 2.08035 2.12299 2.07977 2.06183 2.14032 2.08059 1.98388 1.99163 1.87980 1.85469 1.87597 1.87193 2.10396 2.09842 2.08005 2.09891 2.10243 2.08183 2.10310 2.09329 2.08677 2.09808 2.11112 2.07398 1.81051 1.86471 1.90400 1.94537 2.02026 1.91016 1.84279 1.87250 1.90038 1.95454 1.98056 1.90832 2.09289 2.08961 2.10049 2.09914 2.08710 2.09695 2.09278 2.08940 2.10095 2.09902 2.08673 2.09743 1.78447 1.93360 1.93771 1.94144 1.97566 1.89025 1.80837 1.93476 1.92585 1.97881 1.92564 1.88990 2.09108 2.09626 2.09571 2.09253 2.09616 2.09445 0.01735 -3.12033 -3.13312 0.01239 -0.00129 -3.14033 -3.13214 0.01201 0.03032 -3.12289 -3.12096 0.00902 -0.02035 3.08879 3.11614 -0.05790 -0.04844 1.08631 3.03287 3.09783 -2.05061 -0.10405 0.00801 3.13930 -3.10236 0.02893 0.00856 3.13936 -3.12277 0.00803 -0.01171 3.12730 3.14067 -0.00351 0.06324 -1.76084 -3.02571 -1.95167 2.50743 1.24256 2.17255 0.34847 -0.91640 -0.05690 3.09523 1.97358 -1.15747 -2.21775 0.93437 -2.82556 1.40594 -0.66306 -0.79529 -2.84698 1.36721 1.29162 -0.76007 -2.82906 -2.11390 2.09463 -0.06420 -0.36743 -2.44209 1.68226 1.80582 -0.26884 -2.42767 3.11485 -0.05647 -0.09287 3.01900 -1.07542 2.03645 -0.04113 3.08157 3.08791 -0.07257 1.29148 -2.96578 -0.83902 -1.86981 0.15611 2.28287 -1.22462 3.03984 0.89138 2.95161 0.93289 -1.21557 0.86962 -1.14910 2.98563 -0.06287 1.95663 -2.21706 2.04798 -2.21571 -0.10621 -2.20584 -0.18634 1.92316 0.33108 1.91015 -1.22039 2.46831 -2.23581 0.91684 -1.70618 -0.12712 3.02553 -2.97794 -0.07828 0.13480 3.03446 -2.78321 -0.77990 1.28576 0.59405 2.59736 -1.62016 -0.93664 1.14956 3.13166 -2.93081 -0.84462 1.13748 1.23923 -2.95775 -0.97566 -2.56506 0.56368 1.59379 -1.56066 -0.51366 2.61508 1.83206 -1.27720 -0.24023 2.93370 -2.25601 0.91792 2.97725 -1.17510 0.90091 0.75178 2.88262 -1.32456 -1.30053 0.83031 2.90631 -3.11584 0.06777 0.03828 -3.06130 3.12603 -0.01961 -0.02841 3.10914 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0.1784220 0.0705978 0.0604989 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 849 849 849 849 849 MxSgAt= 71 MxSgA2= 71. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 859 RedAO= T EigKep= 1.11D-06 NBF= 859 NBsUse= 854 1.00D-06 EigRej= 6.88D-07 NBFU= 854 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 846 846 846 846 846 MxSgAt= 71 MxSgA2= 71. 1 0.6455 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22076 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 210 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 5.69D-01 1.01D-01. AX will form 72 AO Fock derivatives at one time. 210 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.77D-02 2.86D-02. 210 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.91D-03 9.53D-03. 210 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.69D-05 8.92D-04. 210 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.55D-07 8.13D-05. 210 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 7.02D-09 7.28D-06. 206 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 7.42D-11 5.66D-07. 131 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 7.08D-13 5.85D-08. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 6.23D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 1614 with 216 vectors. 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-0.0968 0.6964 0.7111 0.1582 0.7161 -0.6798 0.9826 -0.0467 0.1795 -3.0E-4 -3.0E-4 7.0E-4 -0.047 -0.045 0.092 -0.017 -0.016 0.033 -0.016 -0.015 0.031 43 C 13 -0.2224 0.8003 -0.5568 -0.4352 0.4296 0.7913 0.8724 0.4183 0.2527 -5.0E-4 -5.0E-4 0.001 -0.069 -0.061 0.13 -0.025 -0.022 0.046 -0.023 -0.02 0.043 44 C 13 -0.1361 0.9141 0.3819 0.1642 -0.3593 0.9187 0.977 0.1878 -0.1012 -6.0E-4 -5.0E-4 0.0012 -0.342 -0.274 0.616 -0.122 -0.098 0.22 -0.114 -0.092 0.206 45 H 1 0.904 -0.4138 -0.1075 0.3997 0.7289 0.5558 -0.1516 -0.5455 0.8243 -7.0E-4 -7.0E-4 0.0015 -0.1 -0.096 0.196 -0.036 -0.034 0.07 -0.033 -0.032 0.065 46 C 13 0.8259 -0.3781 0.4182 -0.2729 0.3811 0.8834 0.4934 0.8437 -0.2116 -9.0E-4 -4.0E-4 0.0013 -0.487 -0.231 0.717 -0.174 -0.082 0.256 -0.162 -0.077 0.239 47 H 1 0.9148 -0.3041 0.2659 0.2598 0.9469 0.1893 -0.3093 -0.1041 0.9453 -8.0E-4 -3.0E-4 0.0011 -0.101 -0.043 0.144 -0.036 -0.015 0.051 -0.034 -0.014 0.048 48 C 13 0.8463 -0.3157 0.4292 0.3939 0.9132 -0.1049 -0.3588 0.2578 0.8971 -0.0024 -0.0014 0.0038 -1.281 -0.725 2.006 -0.457 -0.259 0.716 -0.427 -0.242 0.669 49 H 1 -0.5124 -0.1843 0.8388 0.3903 0.8201 0.4186 0.765 -0.5418 0.3483 -0.0011 -2.0E-4 0.0013 -0.143 -0.031 0.174 -0.051 -0.011 0.062 -0.048 -0.01 0.058 50 C 13 0.0321 0.5936 0.8041 0.8815 0.3624 -0.3027 -0.4711 0.7186 -0.5116 -0.0013 -0.0012 0.0024 -0.681 -0.626 1.306 -0.243 -0.223 0.466 -0.227 -0.209 0.436 51 H 1 0.4825 0.7306 -0.4832 0.1392 0.4807 0.8658 0.8648 -0.4849 0.1303 -7.0E-4 -2.0E-4 9.0E-4 -0.098 -0.021 0.119 -0.035 -0.007 0.042 -0.033 -0.007 0.04 52 C 13 0.4503 -0.0609 0.8908 0.3177 0.9433 -0.0961 0.8344 -0.3263 -0.4442 -6.0E-4 -4.0E-4 0.001 -0.312 -0.237 0.549 -0.111 -0.085 0.196 -0.104 -0.079 0.183 53 H 1 -0.1476 0.9851 -0.0878 -0.2744 0.0445 0.9606 0.9502 0.1659 0.2638 -2.0E-4 -2.0E-4 4.0E-4 -0.025 -0.024 0.049 -0.009 -0.008 0.017 -0.008 -0.008 0.016 54 C 13 -0.1486 0.6827 0.7155 0.3702 0.7093 -0.5999 0.917 -0.1757 0.3581 -3.0E-4 -3.0E-4 6.0E-4 -0.18 -0.163 0.343 -0.064 -0.058 0.122 -0.06 -0.054 0.114 55 H 1 -0.0093 0.0559 0.9984 0.1603 0.9856 -0.0537 0.987 -0.1595 0.0182 -2.0E-4 -2.0E-4 5.0E-4 -0.131 -0.127 0.258 -0.047 -0.045 0.092 -0.044 -0.042 0.086 56 H 1 -0.4352 0.8684 0.2376 -0.2622 -0.3747 0.8893 0.8613 0.3248 0.3907 -2.0E-4 -2.0E-4 4.0E-4 -0.03 -0.028 0.058 -0.011 -0.01 0.021 -0.01 -0.01 0.019 57 C 13 -0.587 0.7929 -0.1636 -0.1711 0.076 0.9823 0.7913 0.6046 0.0911 -4.0E-4 -3.0E-4 7.0E-4 -0.212 -0.165 0.377 -0.076 -0.059 0.134 -0.071 -0.055 0.126 58 H 1 -0.4338 0.8289 -0.3531 -0.534 0.0792 0.8418 0.7258 0.5537 0.4083 -7.0E-4 -6.0E-4 0.0013 -0.396 -0.319 0.714 -0.141 -0.114 0.255 -0.132 -0.106 0.238 59 H 1 0.9862 -0.0461 0.1593 -0.0276 0.9015 0.4319 -0.1635 -0.4303 0.8878 -5.0E-4 -2.0E-4 7.0E-4 -0.069 -0.031 0.1 -0.024 -0.011 0.036 -0.023 -0.01 0.033 60 C 13 0.9259 -0.3482 0.1468 0.0858 0.5722 0.8156 0.368 0.7425 -0.5596 -3.0E-4 -1.0E-4 5.0E-4 -0.184 -0.079 0.263 -0.066 -0.028 0.094 -0.061 -0.026 0.088 61 H 1 0.9391 -0.3098 0.1489 0.3027 0.9506 0.0686 -0.1628 -0.0193 0.9865 -5.0E-4 -2.0E-4 7.0E-4 -0.271 -0.095 0.366 -0.097 -0.034 0.131 -0.091 -0.032 0.122 62 H 1 0.6994 0.0747 0.7109 -0.5785 -0.5251 0.6243 -0.4198 0.8478 0.324 -7.0E-4 -1.0E-4 8.0E-4 -0.091 -0.014 0.105 -0.033 -0.005 0.037 -0.03 -0.005 0.035 63 C 13 -0.019 0.2245 0.9743 0.9571 0.2859 -0.0473 -0.2892 0.9316 -0.2203 -4.0E-4 -3.0E-4 7.0E-4 -0.238 -0.139 0.377 -0.085 -0.05 0.135 -0.079 -0.046 0.126 64 H 1 0.5239 -0.2231 0.8221 0.5988 0.7828 -0.1691 0.6058 -0.5808 -0.5437 -3.0E-4 -2.0E-4 5.0E-4 -0.135 -0.123 0.258 -0.048 -0.044 0.092 -0.045 -0.041 0.086 65 H 1 -0.2346 0.9719 0.0202 -0.0892 -0.0423 0.9951 0.968 0.2316 0.0966 -1.0E-4 -1.0E-4 3.0E-4 -0.072 -0.068 0.139 -0.026 -0.024 0.05 -0.024 -0.023 0.047 66 H 1 -0.2547 0.7955 0.5499 -0.2164 -0.6011 0.7694 0.9425 0.0769 0.3252 -1.0E-4 -1.0E-4 2.0E-4 -0.061 -0.057 0.118 -0.022 -0.02 0.042 -0.02 -0.019 0.039 67 H 1 -0.4881 0.867 -0.1009 -0.3603 -0.0949 0.928 0.795 0.4893 0.3586 -1.0E-4 -1.0E-4 3.0E-4 -0.079 -0.069 0.148 -0.028 -0.025 0.053 -0.026 -0.023 0.049 68 H 1 -0.419 0.8988 0.1289 -0.459 -0.3322 0.824 0.7834 0.2861 0.5517 -2.0E-4 -2.0E-4 4.0E-4 -0.117 -0.103 0.22 -0.042 -0.037 0.079 -0.039 -0.034 0.073 69 H 1 0.9765 -0.1678 0.1355 0.1055 0.9196 0.3783 -0.1881 -0.3551 0.9157 -3.0E-4 -1.0E-4 4.0E-4 -0.148 -0.051 0.199 -0.053 -0.018 0.071 -0.049 -0.017 0.066 70 H 1 -1.76014765e+01 -1.65705061e+01 1.41243903e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 6 6 6 6 6 6 6 6 1 1 1 1 7 1 6 8 6 1 1 6 1 1 6 1 6 1 1 6 1 7 6 1 6 1 6 6 1 7 6 6 6 6 6 6 1 6 1 6 1 6 1 6 1 6 1 1 6 1 1 6 1 1 6 1 1 1 1 1 1 1 1 -0.003423529 0.006423133 -0.002603928 -0.001024104 0.001173983 -0.010878067 0.002180789 -0.004616518 0.001394601 0.006764011 0.002197471 0.001574130 -0.001951728 -0.002175474 0.007898093 0.000957311 -0.004436355 -0.003970291 0.005862756 -0.016534040 0.008341658 -0.016209561 -0.001774762 0.000495834 -0.000590024 -0.000287993 -0.000448205 -0.003934918 0.001255902 -0.002822426 -0.002226486 0.001905257 -0.003495144 0.000514071 -0.000271635 0.001791347 0.007492132 -0.003251589 0.004979491 -0.002575788 0.003530374 -0.001094803 0.001339950 0.000860750 0.000342661 0.006579454 0.003242243 -0.003007958 -0.006720111 -0.001405612 -0.001424259 -0.001372285 0.003097704 -0.000715271 0.000415458 -0.002829490 0.000876790 0.002062819 -0.001443847 0.005946813 -0.001746855 -0.001495649 0.003031043 0.002539390 0.000965419 -0.000189617 -0.003585202 0.013032079 -0.021859554 -0.001132455 0.000194984 -0.000103608 -0.001358399 -0.006651601 0.008481216 0.003432743 -0.006177065 -0.005045763 -0.006308586 0.009951324 0.000133658 0.019810887 -0.000252224 0.011281141 -0.000335453 0.000982044 -0.003277920 -0.005632779 0.005765674 0.013240999 0.001281285 -0.000378529 -0.009024498 0.000736022 -0.000066964 -0.000471757 0.001975930 -0.005028838 -0.004533205 -0.002567712 -0.001464223 0.001095413 0.003513991 0.000830299 -0.000126058 -0.004152422 -0.001762515 0.000259604 0.003173164 0.002036843 0.000346820 -0.002705155 0.003394214 0.004103260 0.002651376 -0.001937334 0.000133441 -0.006582874 0.003587530 -0.002804809 0.003064569 -0.001547381 0.001759502 -0.000975888 -0.000147685 -0.000567149 0.000585958 0.000027103 0.000488055 -0.000036889 0.000185380 -0.000266963 -0.000539939 0.000235083 0.000253416 0.002529770 -0.000486225 0.000770344 -0.000296549 -0.000030414 0.000197790 -0.008058033 0.003079441 0.000090282 0.003863949 -0.001335962 0.002354234 -0.002989207 0.001532654 -0.002373933 -0.000226263 -0.000028395 0.000135143 -0.000224234 -0.000328033 0.000161791 0.000140115 -0.000478089 -0.000251406 -0.000258996 0.000250287 -0.000178794 0.000077363 0.000086374 -0.000024080 0.000108779 0.000124872 0.000387989 0.000096550 0.000142666 0.000029157 0.000042243 0.000039796 -0.000090152 -0.000262296 -0.000209265 -0.000198832 0.003906817 -0.001672511 -0.000284747 -0.002985498 0.001033600 -0.001192008 0.004821411 -0.000657912 0.000197580 -0.003922763 0.000460234 -0.001274271 0.000477469 0.000055321 0.000338911 0.000254802 0.000006032 0.000160874 -0.000024044 -0.000088590 0.000114581 -0.000045655 -0.000048026 -0.000011684 -0.000005877 -0.000018517 0.000040635 0.000093138 0.000064005 0.000023953 -0.000057241 -0.000113612 -0.000061794 0.003699327 -0.000317195 0.001420703 0.021859554 0.004149531 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 0.6449 0.6466 0.6508 0.6572 0.6690 0.6797 0.6922 0.7046 0.7132 0.7234 0.7329 0.7429 0.7516 0.7602 0.7680 0.7759 0.7833 0.7906 0.7974 0.8036 0.8084 0.8125 0.8167 0.8219 0.8274 0.8320 0.8359 0.8394 0.8426 0.8470 0.8524 0.8580 0.8638 0.8703 0.8757 0.8827 0.8886 0.8967 0.9043 0.9127 0.9207 0.9290 0.9372 0.9454 0.9535 0.9611 0.9526 0.9589 0.9669 0.9738 0.9802 0.9861 0.9904 0.9954 0.9996 1.0040 1.0034 1.0065 1.0023 1.0054 1.0048 1.0082 1.0114 1.0136 1.0159 1.0172 0.5781 0.5415 0.5140 0.4829 0.4575 1.0206 0.4357 1.0195 1.0179 1.0160 1.0141 1.0123 1.0110 1.0102 1.0095 1.0098 1.0116 1.0131 1.0135 1.0109 1.0078 1.0043 0.9990 0.9938 0.9874 0.9822 0.9775 0.9838 0.9791 0.9723 0.9673 0.9738 0.9670 0.9722 0.9648 0.9601 0.9519 0.9602 0.9686 0.9750 0.9807 0.9871 0.9925 0.9978 1.0016 0.9974 0.9936 0.9983 0.9947 0.9918 0.9909 0.9842 0.9890 0.9935 0.9895 0.9952 0.9988 1.0032 1.0035 1.0067 1.0072 1.0040 1.0050 1.0014 0.9982 0.9996 0.9979 1.0015 1.0050 1.0040 1.0064 1.0087 1.0116 1.0139 1.0163 1.0184 0.5831 1.0184 1.0170 1.0157 1.0136 1.0112 1.0131 1.0100 1.0069 1.0048 1.0068 1.0054 1.0045 1.0042 1.0003 0.9981 0.9939 0.9901 0.9944 0.9894 0.9946 0.9913 0.9960 1.0007 1.0042 1.0018 1.0001 1.0032 1.0068 1.0099 1.0127 1.0150 1.0172 0.5877 1.0166 1.0162 1.0142 1.0116 1.0085 1.0050 1.0017 1.0000 1.0031 0.9993 1.0002 1.0029 0.9995 1.0040 1.0072 1.0034 1.0070 1.0059 1.0083 1.0116 1.0135 1.0107 1.0081 1.0054 1.0091 1.0073 1.0107 1.0096 1.0124 1.0138 1.0117 1.0150 1.0123 1.0104 1.0130 1.0104 1.0130 1.0151 1.0126 1.0133 1.0152 1.0129 1.0117 1.0138 1.0161 1.0135 1.0156 1.0176 1.0153 1.0124 1.0114 1.0098 1.0132 1.0155 1.0174 0.5671 1.0171 1.0159 1.0151 1.0131 1.0108 1.0082 1.0114 1.0099 1.0074 1.0104 1.0122 1.0089 1.0106 1.0080 1.0106 1.0123 1.0115 1.0094 1.0126 1.0153 1.0132 1.0156 1.0177 1.0159 1.0170 1.0150 1.0131 1.0157 1.0154 1.0130 1.0107 1.0133 1.0111 1.0092 1.0109 1.0134 1.0120 1.0143 1.0119 1.0100 1.0122 1.0144 1.0166 0.5668 1.0163 1.0149 1.0146 1.0133 1.0120 1.0144 1.0120 1.0098 1.0133 1.0115 1.0138 1.0158 1.0133 1.0103 1.0067 1.0045 1.0050 1.0061 1.0034 1.0072 1.0100 1.0121 1.0108 1.0093 1.0069 1.0082 1.0082 1.0111 1.0139 1.0153 1.0159 1.0147 1.0167 0.5747 1.0169 1.0155 1.0137 1.0099 1.0073 1.0053 1.0089 1.0115 1.0134 1.0136 1.0152 1.0140 1.0112 1.0092 1.0065 1.0097 1.0083 1.0053 1.0079 1.0115 1.0082 1.0102 1.0132 1.0147 1.0115 1.0078 1.0089 1.0109 1.0137 1.0105 1.0070 1.0079 1.0055 1.0093 1.0110 1.0137 1.0106 1.0140 1.0162 1.0150 1.0121 1.0088 1.0051 1.0011 1.0038 1.0074 1.0093 1.0119 1.0145 1.0143 1.0115 1.0084 1.0115 1.0142 1.0113 1.0131 1.0102 1.0071 1.0041 1.0023 1.0073 1.0039 1.0073 1.0104 1.0129 1.0115 1.0084 1.0115 1.0143 1.0116 1.0142 1.0166 0.5808 1.0163 1.0143 1.0120 1.0093 1.0059 1.0091 1.0059 1.0030 1.0041 1.0050 1.0068 1.0081 1.0118 1.0136 1.0162 1.0143 1.0163 1.0148 1.0135 1.0161 0.5732 1.0169 1.0141 1.0140 1.0107 1.0075 1.0044 1.0072 1.0040 1.0086 1.0111 1.0100 1.0105 1.0126 1.0106 1.0139 1.0111 1.0079 1.0093 1.0100 1.0131 open 1 1 1 -1478.62896372515 -1478.79285711589 -0.163893390748 -1479.13911123476 -0.346254118865 -1479.16151622463 -0.022404989873 -1479.16709079602 -0.005574571384 -1479.17135620718 -0.004265411166 -1479.17491624053 -0.003560033343 -1479.17757129309 -0.002655052569 -1479.17857886367 -0.001007570570 -1479.17916934146 -0.000590477790 -1479.17926706671 -0.000097725251 -1479.17932107455 -0.000054007847 -1479.17934055342 -0.000019478866 -1479.17934947403 -0.000008920609 -1479.17935241182 -0.000002937792 -1479.17935323623 -0.000000824414 -1479.17935339870 -0.000000162466 -1479.17935343118 -0.000000032483 -1479.17935344358 -0.000000012394 -1479.17935344762 -0.000000004043 -1479.17935344886 -0.000000001235 -1479.17935344932 -0.000000000463 -1479.17935344940 -0.000000000081 -1479.17935344954 -0.000000000143 -1479.17935344951 0.000000000035 -1479.17935344937 0.000000000140 -1479.17935344930 0.000000000070 -1479.17935344929 0.000000000006 -1479.17935344924 0.000000000052 -1479.17935345 29 1.0111 1.465443620485e+03 -1.113950076257e+04 4.309959923308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16104629559 LenY= 16103890819 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.0111 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 C C C C C C C C H H H H N H C O C H H C H H C H C H H C H N C H C H C C H N C C C C C C H C H C H C H C H C H H C H H C H H C H H H H H H H H 13 13 13 13 13 13 13 13 1 1 1 1 14 1 13 17 13 1 1 13 1 1 13 1 13 1 1 13 1 14 13 1 13 1 13 13 1 14 13 13 13 13 13 13 1 13 1 13 1 13 1 13 1 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 1 1 -0.00598 0.00685 -0.00066 0.00211 -0.00842 0.00840 0.06182 -0.01167 0.00076 0.00038 0.00211 -0.00065 -0.01210 -0.01421 0.00236 -0.00506 0.00282 0.00031 0.00033 0.03504 0.00005 -0.00026 -0.04507 0.00213 0.07473 -0.01591 -0.01480 0.00226 0.00298 -0.03696 0.00550 0.00359 -0.00171 -0.00228 -0.01037 0.00020 0.00005 -0.00030 -0.00051 0.00078 -0.00007 -0.00006 0.00002 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0.0028 -2.524 1.053 1.471 -0.901 0.376 0.525 -0.842 0.351 0.491 10 H 1 0.4781 0.8686 0.1301 -0.0739 -0.1079 0.9914 0.8752 -0.4836 0.0126 -0.0111 0.0013 0.0099 -5.944 0.668 5.275 -2.121 0.238 1.882 -1.983 0.223 1.76 11 H 1 0.0562 0.9703 0.2355 0.9779 -0.1011 0.1831 -0.2014 -0.22 0.9545 -0.0033 3.0E-4 0.003 -1.76 0.143 1.617 -0.628 0.051 0.577 -0.587 0.048 0.539 12 H 1 -0.0137 -0.0377 0.9992 0.9833 -0.1818 0.0067 0.1814 0.9826 0.0396 -0.1838 0.088 0.0958 -7.088 3.392 3.696 -2.529 1.21 1.319 -2.364 1.132 1.233 13 N 14 0.958 -0.278 -0.0702 0.2862 0.9123 0.2929 -0.0174 -0.3007 0.9536 -0.0072 -0.0021 0.0093 -3.819 -1.125 4.943 -1.363 -0.401 1.764 -1.274 -0.375 1.649 14 H 1 0.8998 0.05 0.4334 -0.338 0.708 0.6201 0.2759 0.7045 -0.6539 -0.0061 -3.0E-4 0.0064 -0.818 -0.041 0.859 -0.292 -0.015 0.306 -0.273 -0.014 0.286 15 C 13 -0.0615 -0.002 0.9981 0.8952 -0.4424 0.0543 0.4414 0.8968 0.029 -0.1388 0.0678 0.071 10.041 -4.903 -5.138 3.583 -1.749 -1.834 3.349 -1.635 -1.714 16 O 17 -0.6543 0.6857 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-5.06 0.92 4.14 -1.806 0.328 1.477 -1.688 0.307 1.381 23 C 13 0.116 0.8758 -0.4686 0.9914 -0.0733 0.1085 -0.0606 0.4771 0.8767 -0.0126 -0.008 0.0205 -6.701 -4.261 10.962 -2.391 -1.521 3.911 -2.235 -1.421 3.657 24 H 1 -0.6027 0.0309 0.7973 0.5461 0.7446 0.3839 -0.5818 0.6668 -0.4657 -0.5222 -0.5138 1.036 -70.08 -68.945 139.024 -25.006 -24.601 49.607 -23.376 -22.997 46.374 25 C 13 0.0497 0.575 0.8167 -0.537 0.7048 -0.4635 0.8421 0.4155 -0.3438 -0.0708 -0.0041 0.075 -37.797 -2.197 39.994 -13.487 -0.784 14.271 -12.608 -0.733 13.341 26 H 1 -0.6804 -0.1048 0.7253 0.6182 -0.6135 0.4913 0.3935 0.7827 0.4823 -0.071 -0.0045 0.0754 -37.878 -2.377 40.255 -13.516 -0.848 14.364 -12.635 -0.793 13.428 27 H 1 0.1369 -0.1185 0.9835 0.9629 0.249 -0.104 -0.2326 0.9612 0.1482 -0.1878 0.0863 0.1015 -25.206 11.58 13.626 -8.994 4.132 4.862 -8.408 3.863 4.545 28 C 13 0.072 0.9966 0.0408 -0.4618 -0.003 0.887 0.884 -0.0827 0.46 -0.0219 0.0056 0.0163 -11.7 3.008 8.691 -4.175 1.073 3.101 -3.903 1.003 2.899 29 H 1 0.1899 -0.1339 0.9726 0.8257 0.5577 -0.0845 -0.5311 0.8192 0.2164 -0.5322 0.263 0.2692 -20.526 10.143 10.383 -7.324 3.619 3.705 -6.847 3.383 3.463 30 N 14 0.7196 0.5983 -0.3524 0.2605 0.2379 0.9357 -0.6436 0.7652 -0.0153 -0.0097 0.0046 0.0051 -1.298 0.611 0.687 -0.463 0.218 0.245 -0.433 0.204 0.229 31 C 13 -0.0912 0.9662 0.2412 0.0915 -0.2331 0.9681 0.9916 0.1103 -0.0672 -0.0309 0.0079 0.023 -16.502 4.241 12.261 -5.888 1.513 4.375 -5.504 1.415 4.09 32 H 1 0.9828 -0.1446 -0.1146 0.166 0.9641 0.2072 0.0805 -0.2227 0.9716 -0.0054 0.0022 0.0033 -0.727 0.289 0.437 -0.259 0.103 0.156 -0.242 0.096 0.146 33 C 13 0.584 0.8064 0.0932 0.667 -0.4112 -0.6213 0.4627 -0.425 0.778 -0.007 0.0029 0.0042 -3.757 1.526 2.232 -1.341 0.544 0.796 -1.253 0.509 0.744 34 H 1 -0.1804 -0.5072 0.8427 -0.3656 0.83 0.4213 0.9131 0.2321 0.3352 -0.0201 0.0095 0.0107 -2.702 1.27 1.432 -0.964 0.453 0.511 -0.901 0.424 0.478 35 C 13 0.8424 -0.3934 -0.3682 0.3441 0.9186 -0.1941 0.4146 0.0368 0.9092 -0.0027 0.0012 0.0016 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