Gaussian 16 GINC-A1 NSOISAENG Reactant ES64L-G16RevC.01 6-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 74 74 (6D, 7F) 6-31G(d) RM062X 6-31G(d) FTS #p opt=(qst3,calcfc,noeigentest,maxstep=10) freq=noraman m062x/6-31g(d) scrf=(smd,solvent=thf) em=gd3 nosymm int=ultrafine scf=(xqc,verytight,maxcycle=512) temperature=195.15 498.4095999999997 -1 1 AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:74nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0323,-1.1627,1.5903;.2175,-.6603,1.4322;.7824,.2868,2.3981;-.1224,.626,3.4829;-1.3385,.0545,3.5565;.1929,1.3351,4.2382;-2.064,.2457,4.3386;-1.7937,-.8317,2.6634;1.9215,.7369,2.2712;.9806,-1.0824,.3969;-1.7047,-2.1193,.6526;-1.049,-2.2339,-.2206;-1.7833,-3.0931,1.1498;-2.899,-.3552,-.4255;-3.8753,-2.645,-.3872;-5.1339,-1.9457,-.9105;-5.8257,-2.69,-1.3171;-5.6372,-1.4031,-.1043;-4.8904,-1.2348,-1.7051;-4.311,-3.7007,.637;-4.8114,-3.2207,1.4837;-5.0062,-4.4092,.1743;-3.4662,-4.2806,1.021;-3.1593,-3.3307,-1.5627;-2.305,-3.9252,-1.2205;-3.8471,-4.0111,-2.0769;-2.7982,-2.5798,-2.2687;-3.0391,-1.6342,.3164;-2.2898,-.361,-1.5088;-3.47,.7292,.2539;-3.8949,.5574,1.2328;-3.5348,2.0482,-.283;-3.2006,2.4621,-1.3893;-4.0845,2.9264,.6322;-4.1969,4.2617,.1796;-3.2153,4.7027,-.0245;-4.7981,4.3304,-.7321;-4.6833,4.8179,.9834;2.086,-.2054,-.5375;1.9777,-1.1018,-2.2077;2.147,-2.6087,-1.9655;1.3408,-3.0042,-1.3385;2.1241,-3.1482,-2.9223;3.1014,-2.8405,-1.4773;.6119,-.8482,-2.8579;-.2279,-1.0791,-2.1935;.5021,.1987,-3.1617;.513,-1.4646,-3.7632;3.0817,-.6168,-3.1567;2.953,-1.0804,-4.1444;3.0498,.4706,-3.3005;4.0802,-.8844,-2.7957;1.5569,1.5865,-.6486;.2211,1.9166,-.9409;2.4644,2.6314,-.4172;-.1797,3.2516,-1.0163;-.5297,1.1426,-1.1174;2.0672,3.9633,-.4991;3.4929,2.4042,-.1485;.7425,4.2735,-.8015;-1.2192,3.4686,-1.2432;2.7873,4.7563,-.3184;.4283,5.3118,-.8636;3.8145,-.4651,.1548;4.0005,-1.347,1.2295;4.9543,.1331,-.4038;5.2713,-1.6238,1.727;3.1329,-1.8139,1.6886;6.2294,-.1305,.0966;4.8546,.8206,-1.2414;6.3898,-1.0127,1.1618;5.3899,-2.3114,2.5594;7.0953,.3517,-.3474;7.3816,-1.2226,1.5514; g16 Output=3_sd_CCOSi_s_dist_di_qst3_v3.log nprocshared=32 mem=64GB #p opt=(qst3,calcfc,noeigentest,maxstep=10) freq=noraman m062x/6-31g(d 1/5=1,8=10,10=4,11=1,18=20,26=6,27=203,38=1,112=195150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32201,71=2,72=20,74=-55,75=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=512,8=3,13=1,17=3,38=5,53=20/2,8 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=10,10=4,11=1,18=20,26=6,27=203/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,17=3,38=5,53=20/2,8 7/30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,26=6,27=203/3(-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 Reactant 498.4095999999997 -1 1 AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:74nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6762,-1.0117,1.4683;-.3105,-1.3306,1.2034;.5834,-.2599,1.5432;.142,.8934,2.2;-1.1883,1.0343,2.4755;.8438,1.6746,2.4704;-1.6638,1.8679,2.9722;-2.0426,.0872,2.1077;1.8828,-.4121,1.2459;.0465,-2.4129,.6672;-2.791,-1.9033,1.0364;-2.3787,-2.4941,.208;-3.0056,-2.5941,1.8596;-3.6499,-.0347,-.1926;-5.1026,-2.0298,.1977;-6.4491,-1.3005,.2768;-7.2539,-1.9945,.0121;-6.6268,-.9355,1.2938;-6.4897,-.4526,-.4074;-5.2185,-3.2806,1.0804;-5.2917,-3.004,2.1378;-6.1257,-3.8281,.8083;-4.3751,-3.9646,.9533;-4.8517,-2.4615,-1.2559;-3.8855,-2.9638,-1.3626;-5.6326,-3.1553,-1.5857;-4.8587,-1.5947,-1.9232;-4.0042,-1.1501,.7129;-2.6291,-.1676,-.885;-4.4888,1.0911,-.1014;-5.2664,1.1091,.6482;-4.3144,2.2617,-.8939;-3.5117,2.5072,-1.7863;-5.2422,3.232,-.5336;-5.1501,4.4334,-1.2711;-4.1741,4.9133,-1.1455;-5.3069,4.2652,-2.3415;-5.9324,5.0918,-.887;2.7426,.0621,-.1356;1.6277,.413,-1.6278;1.0692,-.917,-2.165;.5266,-1.4784,-1.3959;.3747,-.708,-2.9896;1.868,-1.5578,-2.5545;.4434,1.3505,-1.3283;-.3606,.8401,-.7892;.7272,2.2438,-.761;.0073,1.6912,-2.2771;2.5207,1.0338,-2.7182;1.9483,1.1147,-3.6515;2.8711,2.0368,-2.4562;3.4009,.4128,-2.9285;3.8089,1.5209,.4004;3.501,2.8622,.1236;4.9378,1.264,1.1971;4.2887,3.9022,.6141;2.6356,3.1102,-.484;5.7288,2.2985,1.6914;5.2081,.2369,1.4333;5.4051,3.6217,1.3983;4.0295,4.931,.3832;6.5969,2.0721,2.3032;6.0202,4.431,1.7801;3.8386,-1.4201,-.461;3.3342,-2.7005,-.177;5.1137,-1.3138,-1.0346;4.0901,-3.8373,-.4568;2.3376,-2.7919,.2564;5.8697,-2.4507,-1.3161;5.5297,-.3323,-1.2553;5.3573,-3.7134,-1.0254;3.6905,-4.822,-.2324;6.8569,-2.3514,-1.7576;5.9454,-4.6006,-1.2418; 498.4095999999997 -1 1 AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:74nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6762,-1.0117,1.4683;-.3105,-1.3306,1.2034;.5834,-.2599,1.5432;.142,.8934,2.2;-1.1883,1.0343,2.4755;.8438,1.6746,2.4704;-1.6638,1.8679,2.9722;-2.0426,.0872,2.1077;1.8828,-.4121,1.2459;.0465,-2.4129,.6672;-2.791,-1.9033,1.0364;-2.3787,-2.4941,.208;-3.0056,-2.5941,1.8596;-3.6499,-.0347,-.1926;-5.1026,-2.0298,.1977;-6.4491,-1.3005,.2768;-7.2539,-1.9945,.0121;-6.6268,-.9355,1.2938;-6.4897,-.4526,-.4074;-5.2185,-3.2806,1.0804;-5.2917,-3.004,2.1378;-6.1257,-3.8281,.8083;-4.3751,-3.9646,.9533;-4.8517,-2.4615,-1.2559;-3.8855,-2.9638,-1.3626;-5.6326,-3.1553,-1.5857;-4.8587,-1.5947,-1.9232;-4.0042,-1.1501,.7129;-2.6291,-.1676,-.885;-4.4888,1.0911,-.1014;-5.2664,1.1091,.6482;-4.3144,2.2617,-.8939;-3.5117,2.5072,-1.7863;-5.2422,3.232,-.5336;-5.1501,4.4334,-1.2711;-4.1741,4.9133,-1.1455;-5.3069,4.2652,-2.3415;-5.9324,5.0918,-.887;2.169,-2.2683,-.5148;1.1072,-2.8436,-1.9757;.1154,-3.9152,-1.4884;-.5137,-3.5535,-.6672;-.5407,-4.2025,-2.3208;.6366,-4.8164,-1.1466;.3085,-1.7195,-2.6609;-.5701,-1.4241,-2.079;.9047,-.8235,-2.8656;-.0717,-2.0858,-3.624;2.0608,-3.4991,-2.9921;1.4708,-3.979,-3.7838;2.7304,-2.7769,-3.469;2.6794,-4.2783,-2.5288;3.6814,-1.2549,-1.0024;3.7929,-.5394,-2.2049;4.7308,-1.1353,-.0751;4.9058,.2553,-2.4744;3.0049,-.5968,-2.9501;5.8453,-.3422,-.3375;4.68,-1.6747,.8684;5.9348,.3543,-1.541;4.968,.7967,-3.4136;6.643,-.2689,.3956;6.8029,.9722,-1.7503;2.7099,-3.7268,.5265;1.8505,-4.1793,1.542;3.903,-4.4267,.2966;2.1829,-5.2972,2.3047;.9141,-3.6485,1.7176;4.2353,-5.5459,1.0583;4.5892,-4.09,-.4785;3.3745,-5.9803,2.0642;1.5114,-5.6376,3.0876;5.1646,-6.0752,.8699;3.6322,-6.8508,2.6604; 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 12 12 12 12 12 1 1 16 16 16 12 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 14 16 12 1 12 16 16 12 1 1 1 28 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/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 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71 2 8 11 3 10 4 9 5 6 7 8 39 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 35 36 37 38 40 53 64 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74 1.4272 1.3231 1.4914 1.4356 1.2595 1.3987 1.3417 1.3658 1.0844 1.0806 1.3275 2.5744 2.4338 1.0979 1.0957 1.4642 1.4797 1.2405 1.407 1.5334 1.5352 1.5369 1.4986 1.0951 1.095 1.0903 1.0954 1.0939 1.0933 1.0942 1.0955 1.0939 1.0803 1.4243 1.2251 1.39 1.4127 1.0949 1.0949 1.0922 1.8954 1.8847 1.8719 1.5393 1.5398 1.5401 1.0959 1.0981 1.0956 1.0944 1.0956 1.0983 1.0978 1.0943 1.0975 1.4037 1.4055 1.3938 1.0861 1.3929 1.088 1.3928 1.0858 1.3934 1.0859 1.0859 1.4052 1.4022 1.3935 1.0907 1.394 1.0886 1.3944 1.0862 1.3934 1.0859 1.0861 1.3563 1.4272 calculate D2E/DX2 analyti|1.3567 1.3231 calculate D2E/DX2 analyti|1.4989 1.4914 calculate D2E/DX2 analyti|1.466 1.4356 calculate D2E/DX2 analyti|1.3536 1.2595 calculate D2E/DX2 analyti|1.4527 1.3987 calculate D2E/DX2 analyti|1.2313 1.3417 calculate D2E/DX2 analyti|1.3456 1.3658 calculate D2E/DX2 analyti|1.083 1.0844 calculate D2E/DX2 analyti|1.0838 1.0806 calculate D2E/DX2 analyti|1.338 1.3275 calculate D2E/DX2 analyti|2.9672 1.6948 calculate D2E/DX2 analyti|1.6924 3.7469 calculate D2E/DX2 analyti|1.0979 1.0979 calculate D2E/DX2 analyti|1.0962 1.0957 calculate D2E/DX2 analyti|1.4591 1.4642 calculate D2E/DX2 analyti|1.4852 1.4797 calculate D2E/DX2 analyti|1.2429 1.2405 calculate D2E/DX2 analyti|1.4013 1.407 calculate D2E/DX2 analyti|1.5319 1.5334 calculate D2E/DX2 analyti|1.5341 1.5352 calculate D2E/DX2 analyti|1.5376 1.5369 calculate D2E/DX2 analyti|1.4886 1.4986 calculate D2E/DX2 analyti|1.0944 1.0951 calculate D2E/DX2 analyti|1.0945 1.095 calculate D2E/DX2 analyti|1.0936 1.0903 calculate D2E/DX2 analyti|1.0944 1.0954 calculate D2E/DX2 analyti|1.0952 1.0939 calculate D2E/DX2 analyti|1.0943 1.0933 calculate D2E/DX2 analyti|1.0956 1.0942 calculate D2E/DX2 analyti|1.0957 1.0955 calculate D2E/DX2 analyti|1.0921 1.0939 calculate D2E/DX2 analyti|1.0809 1.0803 calculate D2E/DX2 analyti|1.4256 1.4243 calculate D2E/DX2 analyti|1.2276 1.2251 calculate D2E/DX2 analyti|1.3823 1.39 calculate D2E/DX2 analyti|1.4144 1.4127 calculate D2E/DX2 analyti|1.0953 1.0949 calculate D2E/DX2 analyti|1.0942 1.0949 calculate D2E/DX2 analyti|1.0918 1.0922 calculate D2E/DX2 analyti|1.8986 1.8954 calculate D2E/DX2 analyti|1.8717 1.8847 calculate D2E/DX2 analyti|1.88 1.8719 calculate D2E/DX2 analyti|1.5357 1.5393 calculate D2E/DX2 analyti|1.5337 1.5398 calculate D2E/DX2 analyti|1.5345 1.5401 calculate D2E/DX2 analyti|1.0952 1.0959 calculate D2E/DX2 analyti|1.0987 1.0981 calculate D2E/DX2 analyti|1.0968 1.0956 calculate D2E/DX2 analyti|1.0955 1.0944 calculate D2E/DX2 analyti|1.0957 1.0956 calculate D2E/DX2 analyti|1.0997 1.0983 calculate D2E/DX2 analyti|1.0986 1.0978 calculate D2E/DX2 analyti|1.0974 1.0943 calculate D2E/DX2 analyti|1.095 1.0975 calculate D2E/DX2 analyti|1.4067 1.4037 calculate D2E/DX2 analyti|1.4031 1.4055 calculate D2E/DX2 analyti|1.3959 1.3938 calculate D2E/DX2 analyti|1.0927 1.0861 calculate D2E/DX2 analyti|1.3923 1.3929 calculate D2E/DX2 analyti|1.087 1.088 calculate D2E/DX2 analyti|1.3931 1.3928 calculate D2E/DX2 analyti|1.0859 1.0858 calculate D2E/DX2 analyti|1.3937 1.3934 calculate D2E/DX2 analyti|1.0863 1.0859 calculate D2E/DX2 analyti|1.0866 1.0859 calculate D2E/DX2 analyti|1.4027 1.4052 calculate D2E/DX2 analyti|1.4032 1.4022 calculate D2E/DX2 analyti|1.3924 1.3935 calculate D2E/DX2 analyti|1.087 1.0907 calculate D2E/DX2 analyti|1.3949 1.394 calculate D2E/DX2 analyti|1.0881 1.0886 calculate D2E/DX2 analyti|1.3943 1.3944 calculate D2E/DX2 analyti|1.0861 1.0862 calculate D2E/DX2 analyti|1.3924 1.3934 calculate D2E/DX2 analyti|1.086 1.0859 calculate D2E/DX2 analyti|1.086 1.0861 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 2 2 8 1 1 3 2 2 4 3 3 5 4 4 7 1 3 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 14 14 31 30 30 33 32 34 34 34 36 36 37 9 9 9 10 10 10 40 40 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 9 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 32 32 32 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 8 11 11 3 10 10 4 9 9 5 6 6 7 8 8 5 39 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 31 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 40 53 64 53 64 64 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 122.7015 121.8626 115.4359 112.6594 122.8385 124.4114 121.98 117.7807 120.2096 119.1532 120.4572 120.3795 126.9331 119.821 113.2422 123.2484 109.9371 113.76 105.039 107.8027 112.0694 107.5278 114.919 109.146 117.2487 114.879 127.7688 106.9477 109.0068 110.2822 109.1051 109.6327 111.7397 109.3583 110.4244 111.7303 108.4469 108.2872 108.5114 110.751 109.1132 112.616 108.1255 108.7656 107.3165 111.4264 110.2588 110.6973 108.0215 108.052 108.2755 108.9388 112.409 114.0567 119.1746 123.27 117.4231 130.5543 110.3487 119.097 114.5079 111.7756 111.7407 106.4054 107.8841 109.5106 109.5011 133.1333 83.0171 102.3263 82.3991 149.0297 86.3029 114.4167 110.7388 109.3296 109.1632 114.3297 106.9179 108.3528 108.15 109.7671 112.1622 109.0916 111.3996 108.1423 108.112 107.7872 112.1418 113.4457 109.0412 108.3884 106.1691 107.2935 109.2255 112.6796 111.8756 107.638 107.2774 107.9183 124.0146 118.3081 117.5531 121.31 120.2164 118.4736 121.4372 119.6757 118.8866 120.0543 119.8227 120.123 119.915 119.9372 120.1477 119.7295 120.1246 120.1459 118.4393 122.9246 118.5628 120.5329 118.9898 120.4743 120.9298 119.9178 119.1487 120.16 119.8987 119.9413 119.8334 120.0362 120.1301 119.9809 120.0494 119.9697 121.2687 122.7015 calculate D2E/DX2 analyti|125.2265 121.8626 calculate D2E/DX2 analyti|113.5015 115.4359 calculate D2E/DX2 analyti|121.1672 112.6594 calculate D2E/DX2 analyti|119.5498 122.8385 calculate D2E/DX2 analyti|119.2219 124.4114 calculate D2E/DX2 analyti|113.7542 121.98 calculate D2E/DX2 analyti|121.6487 117.7807 calculate D2E/DX2 analyti|124.5969 120.2096 calculate D2E/DX2 analyti|120.3057 119.1532 calculate D2E/DX2 analyti|119.4894 120.4572 calculate D2E/DX2 analyti|120.2019 120.3795 calculate D2E/DX2 analyti|124.7202 126.9331 calculate D2E/DX2 analyti|123.5169 119.821 calculate D2E/DX2 analyti|111.7622 113.2422 calculate D2E/DX2 analyti|119.905 123.2484 calculate D2E/DX2 analyti|91.8783 129.8072 calculate D2E/DX2 analyti|128.9692 74.1904 calculate D2E/DX2 analyti|107.232 105.039 calculate D2E/DX2 analyti|108.3771 107.8027 calculate D2E/DX2 analyti|110.0103 112.0694 calculate D2E/DX2 analyti|108.1138 107.5278 calculate D2E/DX2 analyti|113.4299 114.919 calculate D2E/DX2 analyti|109.5308 109.146 calculate D2E/DX2 analyti|118.5321 117.2487 calculate D2E/DX2 analyti|112.6939 114.879 calculate D2E/DX2 analyti|128.7479 127.7688 calculate D2E/DX2 analyti|107.9902 106.9477 calculate D2E/DX2 analyti|108.9637 109.0068 calculate D2E/DX2 analyti|108.2375 110.2822 calculate D2E/DX2 analyti|109.6205 109.1051 calculate D2E/DX2 analyti|108.1344 109.6327 calculate D2E/DX2 analyti|113.7368 111.7397 calculate D2E/DX2 analyti|109.6221 109.3583 calculate D2E/DX2 analyti|110.6415 110.4244 calculate D2E/DX2 analyti|111.2253 111.7303 calculate D2E/DX2 analyti|108.668 108.4469 calculate D2E/DX2 analyti|108.2322 108.2872 calculate D2E/DX2 analyti|108.3785 108.5114 calculate D2E/DX2 analyti|110.1555 110.751 calculate D2E/DX2 analyti|110.0819 109.1132 calculate D2E/DX2 analyti|112.3125 112.616 calculate D2E/DX2 analyti|108.6899 108.1255 calculate D2E/DX2 analyti|108.2977 108.7656 calculate D2E/DX2 analyti|107.1888 107.3165 calculate D2E/DX2 analyti|111.4903 111.4264 calculate D2E/DX2 analyti|110.0819 110.2588 calculate D2E/DX2 analyti|109.9714 110.6973 calculate D2E/DX2 analyti|107.4007 108.0215 calculate D2E/DX2 analyti|108.4908 108.052 calculate D2E/DX2 analyti|109.34 108.2755 calculate D2E/DX2 analyti|108.3698 108.9388 calculate D2E/DX2 analyti|113.3809 112.409 calculate D2E/DX2 analyti|113.6804 114.0567 calculate D2E/DX2 analyti|118.4452 119.1746 calculate D2E/DX2 analyti|123.5019 123.27 calculate D2E/DX2 analyti|118.049 117.4231 calculate D2E/DX2 analyti|129.7176 130.5543 calculate D2E/DX2 analyti|110.8895 110.3487 calculate D2E/DX2 analyti|119.3852 119.097 calculate D2E/DX2 analyti|114.8059 114.5079 calculate D2E/DX2 analyti|111.6229 111.7756 calculate D2E/DX2 analyti|111.688 111.7407 calculate D2E/DX2 analyti|106.308 106.4054 calculate D2E/DX2 analyti|108.1736 107.8841 calculate D2E/DX2 analyti|109.3502 109.5106 calculate D2E/DX2 analyti|109.6687 109.5011 calculate D2E/DX2 analyti|168.3756 113.2729 calculate D2E/DX2 analyti|74.7193 105.7701 calculate D2E/DX2 analyti|75.302 102.543 calculate D2E/DX2 analyti|101.758 82.3991 calculate D2E/DX2 analyti|110.1348 149.0297 calculate D2E/DX2 analyti|109.0043 86.3029 calculate D2E/DX2 analyti|112.561 114.4167 calculate D2E/DX2 analyti|108.1304 110.7388 calculate D2E/DX2 analyti|114.4561 109.3296 calculate D2E/DX2 analyti|108.5575 109.1632 calculate D2E/DX2 analyti|110.2253 114.3297 calculate D2E/DX2 analyti|110.7206 106.9179 calculate D2E/DX2 analyti|109.1031 108.3528 calculate D2E/DX2 analyti|109.1674 108.15 calculate D2E/DX2 analyti|109.0391 109.7671 calculate D2E/DX2 analyti|111.3104 112.1622 calculate D2E/DX2 analyti|110.0119 109.0916 calculate D2E/DX2 analyti|111.9362 111.3996 calculate D2E/DX2 analyti|107.8105 108.1423 calculate D2E/DX2 analyti|108.0244 108.112 calculate D2E/DX2 analyti|107.5812 107.7872 calculate D2E/DX2 analyti|112.9989 112.1418 calculate D2E/DX2 analyti|111.3926 113.4457 calculate D2E/DX2 analyti|109.6662 109.0412 calculate D2E/DX2 analyti|107.0181 108.3884 calculate D2E/DX2 analyti|108.1916 106.1691 calculate D2E/DX2 analyti|107.3541 107.2935 calculate D2E/DX2 analyti|109.7786 109.2255 calculate D2E/DX2 analyti|111.9194 112.6796 calculate D2E/DX2 analyti|112.0207 111.8756 calculate D2E/DX2 analyti|107.2745 107.638 calculate D2E/DX2 analyti|107.4636 107.2774 calculate D2E/DX2 analyti|108.1714 107.9183 calculate D2E/DX2 analyti|120.3596 124.0146 calculate D2E/DX2 analyti|121.3543 118.3081 calculate D2E/DX2 analyti|118.2725 117.5531 calculate D2E/DX2 analyti|120.5518 121.31 calculate D2E/DX2 analyti|121.3197 120.2164 calculate D2E/DX2 analyti|118.1284 118.4736 calculate D2E/DX2 analyti|121.212 121.4372 calculate D2E/DX2 analyti|119.8043 119.6757 calculate D2E/DX2 analyti|118.9717 118.8866 calculate D2E/DX2 analyti|120.2052 120.0543 calculate D2E/DX2 analyti|118.5074 119.8227 calculate D2E/DX2 analyti|121.2873 120.123 calculate D2E/DX2 analyti|119.7873 119.915 calculate D2E/DX2 analyti|119.9655 119.9372 calculate D2E/DX2 analyti|120.2447 120.1477 calculate D2E/DX2 analyti|119.9597 119.7295 calculate D2E/DX2 analyti|120.0471 120.1246 calculate D2E/DX2 analyti|119.992 120.1459 calculate D2E/DX2 analyti|119.4032 118.4393 calculate D2E/DX2 analyti|122.7741 122.9246 calculate D2E/DX2 analyti|117.7316 118.5628 calculate D2E/DX2 analyti|121.3173 120.5329 calculate D2E/DX2 analyti|119.1947 118.9898 calculate D2E/DX2 analyti|119.4844 120.4743 calculate D2E/DX2 analyti|121.2742 120.9298 calculate D2E/DX2 analyti|120.0867 119.9178 calculate D2E/DX2 analyti|118.6387 119.1487 calculate D2E/DX2 analyti|120.0109 120.16 calculate D2E/DX2 analyti|119.9576 119.8987 calculate D2E/DX2 analyti|120.0304 119.9413 calculate D2E/DX2 analyti|119.9664 119.8334 calculate D2E/DX2 analyti|119.8891 120.0362 calculate D2E/DX2 analyti|120.1444 120.1301 calculate D2E/DX2 analyti|119.6958 119.9809 calculate D2E/DX2 analyti|120.1657 120.0494 calculate D2E/DX2 analyti|120.1384 119.9697 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 8 8 11 11 2 11 2 2 2 8 8 8 1 1 10 10 1 3 2 2 9 9 2 4 3 3 6 6 4 7 3 3 3 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 14 14 31 31 30 33 32 32 32 9 9 9 10 10 10 53 53 53 64 64 64 9 9 10 10 40 40 64 64 9 9 10 10 40 40 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 9 9 9 10 10 10 11 11 11 11 11 11 14 14 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 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 32 32 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 2 2 2 2 8 8 11 11 11 11 11 11 3 3 3 3 10 10 4 4 4 4 9 9 5 5 5 5 8 8 39 39 39 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 34 34 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 64 64 64 64 64 64 64 64 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71 3 10 3 10 5 5 12 13 28 12 13 28 4 9 4 9 39 39 5 6 5 6 39 39 7 8 7 8 1 1 40 53 64 40 53 64 14 15 14 15 14 15 11 15 11 15 31 32 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 65 66 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74 -7.7295 175.597 172.1974 -4.4761 4.934 -174.9972 -22.7065 91.738 -148.1363 157.2254 -88.3301 31.7956 6.7146 -175.2656 -176.6733 1.3466 154.291 -21.9877 -2.9328 178.2211 179.0944 0.2484 18.3752 -163.5683 -179.8868 -0.641 -1.0397 178.206 -0.3159 179.0279 33.7371 150.8616 -100.8029 -122.2027 3.8171 126.2903 49.0587 176.4796 -70.7492 56.6717 168.3986 -64.1804 24.9925 -101.488 -151.5998 81.9197 4.5656 -179.7287 -171.6013 4.1044 -54.0828 65.1736 -173.9542 63.7478 -176.9958 -56.1236 -173.2315 -53.9751 66.8971 -68.2272 50.6798 169.733 174.0066 -67.0864 51.9667 51.3408 170.2478 -70.6991 178.4697 -61.5899 58.1969 -65.069 54.8714 174.6582 56.325 176.2654 -63.9478 162.8794 -72.4719 45.3774 170.0261 -75.7108 48.9379 3.3293 -176.6552 179.1052 -0.8793 -179.7988 0.2147 -60.7204 60.298 179.7732 -89.1193 32.4113 154.1115 -40.3447 81.1859 -157.1139 166.8548 -71.6146 50.0856 42.7581 164.2887 -74.0111 -111.0289 64.8136 -94.836 81.0065 23.4671 -160.6903 148.3124 -35.8451 59.8303 -123.3327 -5.9441 170.8929 -86.3773 90.4597 146.6645 -36.4985 56.7252 176.5117 -64.6175 -68.3614 51.4251 170.296 172.7094 -67.5041 51.3667 -76.4806 46.7282 166.2301 45.4946 168.7034 -71.7947 163.3971 -73.3941 46.1078 171.6394 -68.7881 53.0216 54.2017 173.7742 -64.416 -63.8267 55.7458 177.5555 176.2033 -3.848 0.3317 -179.7195 -176.3979 3.8749 -0.2844 179.9884 -0.1427 179.8601 179.9077 -0.0896 0.0474 -179.8785 179.7767 -0.1492 -0.1055 179.9308 179.8918 -0.0719 0.1522 -179.8841 -179.9221 0.0416 177.1899 -2.1788 0.2127 -179.156 -176.9788 3.7259 -0.1455 -179.4408 -0.1126 179.9545 179.2466 -0.6862 -0.0225 -179.8082 179.2782 -0.5075 -0.0592 179.9366 179.8736 -0.1306 0.1263 -179.8695 179.9118 -0.0841 -1.5396 -7.7295 calculate D2E/DX2 analyti|175.594 175.597 calculate D2E/DX2 analyti|179.1617 172.1974 calculate D2E/DX2 analyti|-3.7048 -4.4761 calculate D2E/DX2 analyti|3.192 4.934 calculate D2E/DX2 analyti|-177.4326 -174.9972 calculate D2E/DX2 analyti|-6.4137 -22.7065 calculate D2E/DX2 analyti|110.0768 91.738 calculate D2E/DX2 analyti|-130.1944 -148.1363 calculate D2E/DX2 analyti|174.2399 157.2254 calculate D2E/DX2 analyti|-69.2696 -88.3301 calculate D2E/DX2 analyti|50.4592 31.7956 calculate D2E/DX2 analyti|-0.969 6.7146 calculate D2E/DX2 analyti|179.181 -175.2656 calculate D2E/DX2 analyti|-178.1118 -176.6733 calculate D2E/DX2 analyti|2.0382 1.3466 calculate D2E/DX2 analyti|144.1293 154.291 calculate D2E/DX2 analyti|-38.681 -21.9877 calculate D2E/DX2 analyti|1.9226 -2.9328 calculate D2E/DX2 analyti|-178.6988 178.2211 calculate D2E/DX2 analyti|-178.2325 179.0944 calculate D2E/DX2 analyti|1.1461 0.2484 calculate D2E/DX2 analyti|14.2295 92.8071 calculate D2E/DX2 analyti|-165.6037 -89.1365 calculate D2E/DX2 analyti|179.2507 -179.8868 calculate D2E/DX2 analyti|-0.4187 -0.641 calculate D2E/DX2 analyti|-0.1235 -1.0397 calculate D2E/DX2 analyti|-179.7929 178.206 calculate D2E/DX2 analyti|-2.2232 -0.3159 calculate D2E/DX2 analyti|178.0694 179.0279 calculate D2E/DX2 analyti|-34.0783 -18.5171 calculate D2E/DX2 analyti|96.1469 107.5725 calculate D2E/DX2 analyti|-142.8321 -137.8964 calculate D2E/DX2 analyti|-150.0798 -88.3983 calculate D2E/DX2 analyti|-30.4949 37.6215 calculate D2E/DX2 analyti|95.8496 160.0947 calculate D2E/DX2 analyti|64.2615 49.0587 calculate D2E/DX2 analyti|-168.5365 176.4796 calculate D2E/DX2 analyti|-55.8328 -70.7492 calculate D2E/DX2 analyti|71.3693 56.6717 calculate D2E/DX2 analyti|-176.7135 168.3986 calculate D2E/DX2 analyti|-49.5115 -64.1804 calculate D2E/DX2 analyti|61.3684 24.9925 calculate D2E/DX2 analyti|-65.6613 -101.488 calculate D2E/DX2 analyti|-116.9359 -151.5998 calculate D2E/DX2 analyti|116.0344 81.9197 calculate D2E/DX2 analyti|3.0176 4.5656 calculate D2E/DX2 analyti|-176.2596 -179.7287 calculate D2E/DX2 analyti|-175.0722 -171.6013 calculate D2E/DX2 analyti|5.6507 4.1044 calculate D2E/DX2 analyti|-55.8296 -54.0828 calculate D2E/DX2 analyti|64.0005 65.1736 calculate D2E/DX2 analyti|-175.4859 -173.9542 calculate D2E/DX2 analyti|63.1759 63.7478 calculate D2E/DX2 analyti|-176.994 -176.9958 calculate D2E/DX2 analyti|-56.4803 -56.1236 calculate D2E/DX2 analyti|-172.6732 -173.2315 calculate D2E/DX2 analyti|-52.843 -53.9751 calculate D2E/DX2 analyti|67.6706 66.8971 calculate D2E/DX2 analyti|-62.0848 -68.2272 calculate D2E/DX2 analyti|57.7588 50.6798 calculate D2E/DX2 analyti|177.1092 169.733 calculate D2E/DX2 analyti|179.3279 174.0066 calculate D2E/DX2 analyti|-60.8285 -67.0864 calculate D2E/DX2 analyti|58.5219 51.9667 calculate D2E/DX2 analyti|54.8255 51.3408 calculate D2E/DX2 analyti|174.6692 170.2478 calculate D2E/DX2 analyti|-65.9804 -70.6991 calculate D2E/DX2 analyti|-174.5055 178.4697 calculate D2E/DX2 analyti|-55.4184 -61.5899 calculate D2E/DX2 analyti|65.1143 58.1969 calculate D2E/DX2 analyti|-56.5228 -65.069 calculate D2E/DX2 analyti|62.5644 54.8714 calculate D2E/DX2 analyti|-176.903 174.6582 calculate D2E/DX2 analyti|64.6573 56.325 calculate D2E/DX2 analyti|-176.2555 176.2654 calculate D2E/DX2 analyti|-55.7229 -63.9478 calculate D2E/DX2 analyti|-169.6566 162.8794 calculate D2E/DX2 analyti|-45.2878 -72.4719 calculate D2E/DX2 analyti|73.593 45.3774 calculate D2E/DX2 analyti|-162.0382 170.0261 calculate D2E/DX2 analyti|-48.4133 -75.7108 calculate D2E/DX2 analyti|75.9555 48.9379 calculate D2E/DX2 analyti|4.2359 3.3293 calculate D2E/DX2 analyti|-176.7985 -176.6552 calculate D2E/DX2 analyti|-175.044 179.1052 calculate D2E/DX2 analyti|3.9217 -0.8793 calculate D2E/DX2 analyti|-179.568 -179.7988 calculate D2E/DX2 analyti|-0.4811 0.2147 calculate D2E/DX2 analyti|-63.3493 -60.7204 calculate D2E/DX2 analyti|57.8968 60.298 calculate D2E/DX2 analyti|177.4851 179.7732 calculate D2E/DX2 analyti|-41.4064 -71.8017 calculate D2E/DX2 analyti|78.0387 49.7288 calculate D2E/DX2 analyti|-161.2267 171.429 calculate D2E/DX2 analyti|-50.6551 -40.3447 calculate D2E/DX2 analyti|68.7901 81.1859 calculate D2E/DX2 analyti|-170.4754 -157.1139 calculate D2E/DX2 analyti|-168.5092 166.8548 calculate D2E/DX2 analyti|-49.064 -71.6146 calculate D2E/DX2 analyti|71.6705 50.0856 calculate D2E/DX2 analyti|64.0629 42.7581 calculate D2E/DX2 analyti|-176.492 164.2887 calculate D2E/DX2 analyti|-55.7575 -74.0111 calculate D2E/DX2 analyti|-104.0947 -101.9199 calculate D2E/DX2 analyti|74.5398 73.9227 calculate D2E/DX2 analyti|-46.4744 -94.836 calculate D2E/DX2 analyti|132.1601 81.0065 calculate D2E/DX2 analyti|66.3155 23.4671 calculate D2E/DX2 analyti|-115.05 -160.6903 calculate D2E/DX2 analyti|-169.6885 148.3124 calculate D2E/DX2 analyti|8.9459 -35.8451 calculate D2E/DX2 analyti|62.1446 34.7578 calculate D2E/DX2 analyti|-121.4073 -148.4052 calculate D2E/DX2 analyti|3.5764 -5.9441 calculate D2E/DX2 analyti|-179.9755 170.8929 calculate D2E/DX2 analyti|-106.2737 -86.3773 calculate D2E/DX2 analyti|70.1744 90.4597 calculate D2E/DX2 analyti|127.3973 146.6645 calculate D2E/DX2 analyti|-56.1547 -36.4985 calculate D2E/DX2 analyti|62.5741 56.7252 calculate D2E/DX2 analyti|-177.9873 176.5117 calculate D2E/DX2 analyti|-58.4339 -64.6175 calculate D2E/DX2 analyti|-57.5713 -68.3614 calculate D2E/DX2 analyti|61.8672 51.4251 calculate D2E/DX2 analyti|-178.5794 170.296 calculate D2E/DX2 analyti|-176.6411 172.7094 calculate D2E/DX2 analyti|-57.2025 -67.5041 calculate D2E/DX2 analyti|62.3509 51.3667 calculate D2E/DX2 analyti|-52.5366 -76.4806 calculate D2E/DX2 analyti|67.9776 46.7282 calculate D2E/DX2 analyti|-173.3242 166.2301 calculate D2E/DX2 analyti|66.5767 45.4946 calculate D2E/DX2 analyti|-172.9091 168.7034 calculate D2E/DX2 analyti|-54.2109 -71.7947 calculate D2E/DX2 analyti|-174.2738 163.3971 calculate D2E/DX2 analyti|-53.7596 -73.3941 calculate D2E/DX2 analyti|64.9386 46.1078 calculate D2E/DX2 analyti|-175.1795 171.6394 calculate D2E/DX2 analyti|-56.1764 -68.7881 calculate D2E/DX2 analyti|65.5161 53.0216 calculate D2E/DX2 analyti|65.3664 54.2017 calculate D2E/DX2 analyti|-175.6304 173.7742 calculate D2E/DX2 analyti|-53.9379 -64.416 calculate D2E/DX2 analyti|-53.7431 -63.8267 calculate D2E/DX2 analyti|65.26 55.7458 calculate D2E/DX2 analyti|-173.0475 177.5555 calculate D2E/DX2 analyti|179.5903 176.2033 calculate D2E/DX2 analyti|-0.5695 -3.848 calculate D2E/DX2 analyti|0.9144 0.3317 calculate D2E/DX2 analyti|-179.2454 -179.7195 calculate D2E/DX2 analyti|-179.9282 -176.3979 calculate D2E/DX2 analyti|-1.2044 3.8749 calculate D2E/DX2 analyti|-1.2661 -0.2844 calculate D2E/DX2 analyti|177.4577 179.9884 calculate D2E/DX2 analyti|-0.0226 -0.1427 calculate D2E/DX2 analyti|-179.9449 179.8601 calculate D2E/DX2 analyti|-179.8677 179.9077 calculate D2E/DX2 analyti|0.21 -0.0896 calculate D2E/DX2 analyti|0.717 0.0474 calculate D2E/DX2 analyti|-179.8541 -179.8785 calculate D2E/DX2 analyti|-178.0171 179.7767 calculate D2E/DX2 analyti|1.4117 -0.1492 calculate D2E/DX2 analyti|-0.5506 -0.1055 calculate D2E/DX2 analyti|179.8287 179.9308 calculate D2E/DX2 analyti|179.3695 179.8918 calculate D2E/DX2 analyti|-0.2512 -0.0719 calculate D2E/DX2 analyti|0.2082 0.1522 calculate D2E/DX2 analyti|179.8291 -179.8841 calculate D2E/DX2 analyti|-179.2191 -179.9221 calculate D2E/DX2 analyti|0.4019 0.0416 calculate D2E/DX2 analyti|176.5292 177.1899 calculate D2E/DX2 analyti|-4.1538 -2.1788 calculate D2E/DX2 analyti|-0.0969 0.2127 calculate D2E/DX2 analyti|179.22 -179.156 calculate D2E/DX2 analyti|-176.9639 -176.9788 calculate D2E/DX2 analyti|3.2676 3.7259 calculate D2E/DX2 analyti|-0.4597 -0.1455 calculate D2E/DX2 analyti|179.7717 -179.4408 calculate D2E/DX2 analyti|0.4516 -0.1126 calculate D2E/DX2 analyti|-179.9192 179.9545 calculate D2E/DX2 analyti|-178.8633 179.2466 calculate D2E/DX2 analyti|0.7658 -0.6862 calculate D2E/DX2 analyti|0.6614 -0.0225 calculate D2E/DX2 analyti|-179.4716 -179.8082 calculate D2E/DX2 analyti|-179.5668 179.2782 calculate D2E/DX2 analyti|0.3002 -0.5075 calculate D2E/DX2 analyti|-0.2513 -0.0592 calculate D2E/DX2 analyti|179.6641 179.9366 calculate D2E/DX2 analyti|-179.8802 179.8736 calculate D2E/DX2 analyti|0.0352 -0.1306 calculate D2E/DX2 analyti|-0.2961 0.1263 calculate D2E/DX2 analyti|179.7884 -179.8695 calculate D2E/DX2 analyti|179.8372 179.9118 calculate D2E/DX2 analyti|-0.0783 -0.0841 calculate D2E/DX2 analyti 0.10000e-02 0.10000e-05 F 74 1.00e+00 60 T IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 646 RedAO= T EigKep= 4.74D-04 NBF= 646 NBsUse= 646 1.00D-06 EigRej= -1.00D+00 NBFU= 646 Berny optimization. saddle point Step number 81 out of a maximum of 418 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00886 0.00131 0.00230 0.00288 0.00316 0.00383 0.00429 0.00484 0.00507 0.00597 0.00722 0.00821 0.00929 0.00992 0.01058 0.01097 0.01214 0.01262 0.01297 0.01447 0.01601 0.01710 0.01737 0.01797 0.01809 0.01825 0.01878 0.02057 0.02156 0.02233 0.02278 0.02354 0.02424 0.02516 0.02535 0.02549 0.02616 0.02752 0.02783 0.02802 0.02843 0.02873 0.02896 0.02910 0.02978 0.03175 0.03258 0.03503 0.03932 0.04085 0.04500 0.04520 0.04588 0.04614 0.04620 0.04680 0.04706 0.04723 0.04782 0.04831 0.04915 0.04959 0.05023 0.05247 0.05275 0.05431 0.05733 0.05955 0.06275 0.07217 0.07507 0.07713 0.08205 0.08750 0.08986 0.09099 0.09359 0.10017 0.10688 0.10799 0.10854 0.11029 0.11212 0.11541 0.11605 0.11845 0.12027 0.12123 0.12289 0.12355 0.12358 0.12370 0.12440 0.12472 0.12726 0.12741 0.12877 0.12957 0.13023 0.13026 0.13167 0.13761 0.14201 0.14297 0.14340 0.14671 0.14676 0.14743 0.14950 0.15406 0.15727 0.15944 0.16673 0.16944 0.17015 0.17035 0.17568 0.17691 0.18067 0.18213 0.18538 0.18670 0.18723 0.18947 0.19008 0.19095 0.19127 0.19137 0.19423 0.19955 0.21046 0.21741 0.22049 0.22195 0.23092 0.23805 0.24259 0.25343 0.27005 0.27458 0.27798 0.28013 0.28153 0.28409 0.28655 0.29084 0.29362 0.30626 0.31319 0.32192 0.33009 0.33275 0.33734 0.33802 0.33913 0.33974 0.33998 0.34282 0.34304 0.34374 0.34446 0.34527 0.34607 0.34633 0.34690 0.34771 0.34795 0.34909 0.34991 0.35196 0.35320 0.35434 0.35447 0.35490 0.35506 0.35927 0.36361 0.36487 0.36628 0.36715 0.36777 0.36818 0.36842 0.36985 0.37041 0.37446 0.37507 0.37803 0.38537 0.38676 0.39030 0.40643 0.41584 0.42452 0.42480 0.42665 0.43073 0.44245 0.44936 0.47180 0.48065 0.48361 0.48477 0.48632 0.48981 0.49541 0.50683 0.51717 0.52350 0.52489 0.54985 0.56394 0.61540 0.67126 0.76417 0.83861 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 D32 A68 R12 D35 D33 1 0.32142 -0.24590 -0.23995 0.23991 0.22904 D31 A72 D106 D105 D34 2.478301959e-09 -1.90645655e-08 Linear search 1 2 0.00027437 0.00000003 0.00000001 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 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 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 2.58586 2.54684 2.81902 2.68313 2.48175 2.66392 2.43224 2.57404 2.04581 2.04623 2.50871 3.62338 3.52281 2.07579 2.06911 2.76434 2.80167 2.34158 2.65885 2.89690 2.90115 2.90404 2.83130 2.07062 2.07056 2.06176 2.07128 2.06844 2.06771 2.06940 2.07141 2.06775 2.04297 2.69226 2.31457 2.62566 2.66944 2.06943 2.06945 2.06456 3.69376 3.67798 3.58028 2.90452 2.90938 2.90323 2.06338 2.07993 2.07332 2.06962 2.07565 2.07985 2.07894 2.06776 2.07354 2.65705 2.64961 2.63351 2.05765 2.63887 2.05690 2.63553 2.05434 2.63104 2.05453 2.05324 2.65234 2.65246 2.63359 2.05660 2.63566 2.05571 2.63329 2.05344 2.63231 2.05329 2.05283 2.07528 2.19158 2.01611 2.08515 2.22031 1.97694 2.08707 1.97843 2.21757 2.03691 2.13639 2.10985 2.18156 2.14406 1.95757 2.13698 2.02300 2.03737 1.84673 1.87615 1.95097 1.88554 1.99960 1.89993 2.04919 1.99227 2.24018 1.86883 1.90204 1.92031 1.90473 1.91359 1.95237 1.90872 1.92839 1.94935 1.89243 1.89090 1.89280 1.93325 1.90509 1.96607 1.88702 1.89806 1.87179 1.94777 1.92235 1.93413 1.88351 1.88350 1.89073 1.90349 1.95838 1.98559 2.07479 2.15785 2.05032 2.27674 1.92647 2.07997 1.99892 1.94985 1.94946 1.85529 1.88587 1.91135 1.91176 2.46992 1.43346 1.80465 1.50871 2.72894 1.67470 1.69475 1.98912 1.81127 1.95646 1.87172 1.98694 1.88939 1.87892 1.87682 1.94983 1.91617 1.95626 1.88354 1.88364 1.87124 1.95295 1.94864 1.92261 1.88969 1.88125 1.86529 1.90897 1.96046 1.96998 1.87580 1.87089 1.87328 2.10830 2.13783 2.03477 2.13014 2.08673 2.06628 2.12890 2.08933 2.06496 2.09496 2.09349 2.09472 2.09660 2.09183 2.09476 2.08079 2.10080 2.10157 2.09556 2.14370 2.04385 2.12421 2.09167 2.06731 2.12363 2.09140 2.06816 2.09480 2.09291 2.09548 2.09465 2.09210 2.09643 2.08522 2.09899 2.09897 -0.04729 3.13983 3.11789 0.02184 0.04339 -3.11947 -0.25155 1.75999 -2.43925 2.91293 -1.35872 0.72523 0.02898 -3.09737 3.13110 0.00475 3.11257 0.01413 -0.00499 -3.13761 3.11907 -0.01355 -0.02089 3.13731 -3.14011 -0.00019 -0.00735 3.13258 -0.01940 3.12072 1.28157 2.87908 -1.61740 -2.52595 -0.78750 1.77193 0.87827 3.09457 -1.22225 0.99405 2.94813 -1.11875 0.48619 -1.71454 -2.60081 1.48164 0.07475 -3.09007 -3.00504 0.11332 -0.95806 1.12368 -3.05097 1.10002 -3.10142 -0.99288 -3.03660 -0.95485 1.15368 -1.19624 0.87954 2.95669 3.03062 -1.17678 0.90036 0.88663 2.96241 -1.24363 3.11833 -1.07318 1.01873 -1.12954 0.96214 3.05404 0.99108 3.08276 -1.10852 2.86431 -1.24739 0.81336 2.98484 -1.30215 0.86934 0.03101 -3.11275 -3.13351 0.00591 -3.13551 0.00419 -1.06282 1.05186 3.13625 -2.11534 -0.04393 2.02984 -0.88938 1.18203 -3.02738 2.66207 -1.54971 0.52406 0.76761 2.83902 -1.37040 -1.01488 2.20187 -0.25066 2.96609 1.44917 -1.61727 -2.79416 0.42259 0.35688 -2.79849 -1.07148 2.05634 -2.62036 0.50745 1.84108 -1.31429 1.03472 3.12365 -1.08191 -1.02623 1.06271 3.14034 -3.05026 -0.96132 1.11630 -1.06178 1.05945 3.12902 1.05248 -3.10948 -1.03990 3.07788 -1.08408 0.98550 3.09684 -1.10512 1.01574 0.91679 2.99801 -1.16431 -1.11549 0.96573 3.08659 -3.04915 0.10034 0.02156 -3.11213 3.05689 -0.08564 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1.28172 2.87926 -1.61733 -2.52574 -0.78710 1.77207 0.87817 3.09449 -1.22237 0.99394 2.94802 -1.11885 0.48613 -1.71462 -2.60088 1.48156 0.07479 -3.09009 -3.00501 0.11330 -0.95794 1.12381 -3.05084 1.10014 -3.10129 -0.99276 -3.03649 -0.95474 1.15380 -1.19620 0.87958 2.95672 3.03065 -1.17676 0.90039 0.88668 2.96246 -1.24359 3.11818 -1.07332 1.01859 -1.12969 0.96200 3.05391 0.99093 3.08262 -1.10866 2.86415 -1.24753 0.81319 2.98470 -1.30230 0.86920 0.03105 -3.11272 -3.13353 0.00589 -3.13548 0.00422 -1.06301 1.05167 3.13606 -2.11549 -0.04406 2.02973 -0.88939 1.18204 -3.02735 2.66193 -1.54982 0.52397 0.76755 2.83898 -1.37042 -1.01490 2.20175 -0.25105 2.96559 1.44898 -1.61756 -2.79429 0.42235 0.35701 -2.79834 -1.07133 2.05651 -2.62024 0.50760 1.84120 -1.31415 1.03483 3.12376 -1.08180 -1.02615 1.06278 3.14040 -3.05019 -0.96126 1.11636 -1.06167 1.05957 3.12914 1.05261 -3.10934 -1.03977 3.07800 -1.08395 0.98562 3.09684 -1.10512 1.01575 0.91683 2.99805 -1.16427 -1.11546 0.96577 3.08663 -3.04927 0.10025 0.02154 -3.11212 3.05701 -0.08554 -0.01250 3.12814 -0.01381 3.13350 3.11995 -0.01592 -0.00427 3.13678 3.13826 -0.00387 -0.00385 -3.13813 3.13202 -0.00226 0.01265 -3.13626 -3.12839 0.00588 3.13330 -0.01092 0.00469 -3.13952 -3.13281 0.00894 -0.00459 3.13717 -0.00203 3.14035 -3.14104 0.00135 0.00184 3.14102 -3.13992 -0.00073 -0.00092 -3.14113 3.13988 -0.00033 0.00101 3.14122 -3.13816 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.001524 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.293479e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71 2 8 11 3 10 4 9 5 6 7 8 39 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 35 36 37 38 40 53 64 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74 1.3684 1.3477 1.4918 1.4199 1.3133 1.4097 1.2871 1.3621 1.0826 1.0828 1.3276 1.9174 1.8642 1.0985 1.0949 1.4628 1.4826 1.2391 1.407 1.533 1.5352 1.5368 1.4983 1.0957 1.0957 1.091 1.0961 1.0946 1.0942 1.0951 1.0961 1.0942 1.0811 1.4247 1.2248 1.3894 1.4126 1.0951 1.0951 1.0925 1.9547 1.9463 1.8946 1.537 1.5396 1.5363 1.0919 1.1006 1.0972 1.0952 1.0984 1.1006 1.1001 1.0942 1.0973 1.4061 1.4021 1.3936 1.0889 1.3964 1.0885 1.3947 1.0871 1.3923 1.0872 1.0865 1.4036 1.4036 1.3936 1.0883 1.3947 1.0878 1.3935 1.0866 1.393 1.0866 1.0863 1.3563 1.4272 -DE/DX = 0.0|1.3567 1.3231 -DE/DX = 0.0|1.4989 1.4914 -DE/DX = 0.0|1.466 1.4356 -DE/DX = 0.0|1.3536 1.2595 -DE/DX = 0.0|1.4527 1.3987 -DE/DX = 0.0|1.2313 1.3417 -DE/DX = 0.0|1.3456 1.3658 -DE/DX = 0.0|1.083 1.0844 -DE/DX = 0.0|1.0838 1.0806 -DE/DX = 0.0|1.338 1.3275 -DE/DX = 0.0|2.9672 1.6948 -DE/DX = 0.0|1.6924 3.7469 -DE/DX = 0.0|1.0979 1.0979 -DE/DX = 0.0|1.0962 1.0957 -DE/DX = 0.0|1.4591 1.4642 -DE/DX = 0.0|1.4852 1.4797 -DE/DX = 0.0|1.2429 1.2405 -DE/DX = 0.0|1.4013 1.407 -DE/DX = 0.0|1.5319 1.5334 -DE/DX = 0.0|1.5341 1.5352 -DE/DX = 0.0|1.5376 1.5369 -DE/DX = 0.0|1.4886 1.4986 -DE/DX = 0.0|1.0944 1.0951 -DE/DX = 0.0|1.0945 1.095 -DE/DX = 0.0|1.0936 1.0903 -DE/DX = 0.0|1.0944 1.0954 -DE/DX = 0.0|1.0952 1.0939 -DE/DX = 0.0|1.0943 1.0933 -DE/DX = 0.0|1.0956 1.0942 -DE/DX = 0.0|1.0957 1.0955 -DE/DX = 0.0|1.0921 1.0939 -DE/DX = 0.0|1.0809 1.0803 -DE/DX = 0.0|1.4256 1.4243 -DE/DX = 0.0|1.2276 1.2251 -DE/DX = 0.0|1.3823 1.39 -DE/DX = 0.0|1.4144 1.4127 -DE/DX = 0.0|1.0953 1.0949 -DE/DX = 0.0|1.0942 1.0949 -DE/DX = 0.0|1.0918 1.0922 -DE/DX = 0.0|1.8986 1.8954 -DE/DX = 0.0|1.8717 1.8847 -DE/DX = 0.0|1.88 1.8719 -DE/DX = 0.0|1.5357 1.5393 -DE/DX = 0.0|1.5337 1.5398 -DE/DX = 0.0|1.5345 1.5401 -DE/DX = 0.0|1.0952 1.0959 -DE/DX = 0.0|1.0987 1.0981 -DE/DX = 0.0|1.0968 1.0956 -DE/DX = 0.0|1.0955 1.0944 -DE/DX = 0.0|1.0957 1.0956 -DE/DX = 0.0|1.0997 1.0983 -DE/DX = 0.0|1.0986 1.0978 -DE/DX = 0.0|1.0974 1.0943 -DE/DX = 0.0|1.095 1.0975 -DE/DX = 0.0|1.4067 1.4037 -DE/DX = 0.0|1.4031 1.4055 -DE/DX = 0.0|1.3959 1.3938 -DE/DX = 0.0|1.0927 1.0861 -DE/DX = 0.0|1.3923 1.3929 -DE/DX = 0.0|1.087 1.088 -DE/DX = 0.0|1.3931 1.3928 -DE/DX = 0.0|1.0859 1.0858 -DE/DX = 0.0|1.3937 1.3934 -DE/DX = 0.0|1.0863 1.0859 -DE/DX = 0.0|1.0866 1.0859 -DE/DX = 0.0|1.4027 1.4052 -DE/DX = 0.0|1.4032 1.4022 -DE/DX = 0.0|1.3924 1.3935 -DE/DX = 0.0|1.087 1.0907 -DE/DX = 0.0|1.3949 1.394 -DE/DX = 0.0|1.0881 1.0886 -DE/DX = 0.0|1.3943 1.3944 -DE/DX = 0.0|1.0861 1.0862 -DE/DX = 0.0|1.3924 1.3934 -DE/DX = 0.0|1.086 1.0859 -DE/DX = 0.0|1.086 1.0861 -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 2 2 8 1 1 3 2 2 4 3 3 5 4 4 7 1 3 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 14 14 31 30 30 33 32 34 34 34 36 36 37 9 9 9 10 10 10 40 40 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 9 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 32 32 32 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 8 11 11 3 10 10 4 9 9 5 6 6 7 8 8 5 39 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 31 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 40 53 64 53 64 64 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 118.9045 125.5681 115.5148 119.4703 127.2144 113.2704 119.5805 113.3555 127.0574 116.7066 122.4061 120.8852 124.994 122.8457 112.1602 122.4399 115.9092 116.7326 105.8099 107.4955 111.7826 108.0337 114.5686 108.8581 117.41 114.1488 128.353 107.076 108.9789 110.0254 109.1329 109.6404 111.8627 109.3618 110.4889 111.6893 108.4285 108.3406 108.4493 110.7672 109.1538 112.6477 108.1185 108.7507 107.2457 111.5988 110.1426 110.8175 107.9173 107.9165 108.3307 109.0622 112.2072 113.7657 118.8766 123.6358 117.4749 130.4478 110.3787 119.1734 114.5296 111.7184 111.6957 106.3002 108.0522 109.5125 109.5358 141.5161 82.1314 103.399 86.4426 156.3568 95.9531 97.1018 113.9682 103.7782 112.0969 107.2414 113.8433 108.2539 107.6539 107.5338 111.7171 109.7885 112.0852 107.9189 107.9249 107.214 111.8956 111.6486 110.1572 108.2711 107.7879 106.8733 109.3758 112.3262 112.8715 107.4755 107.1942 107.331 120.7965 122.4888 116.5836 122.0482 119.5611 118.3892 121.9767 119.71 118.3133 120.0324 119.9479 120.0188 120.1263 119.8528 120.0209 119.2207 120.3667 120.4112 120.0665 122.825 117.1041 121.7081 119.8436 118.4481 121.6749 119.8285 118.4966 120.0233 119.9148 120.0619 120.0146 119.8686 120.1166 119.4744 120.2632 120.2623 121.2687 122.7015 -DE/DX = 0.0|125.2265 121.8626 -DE/DX = 0.0|113.5015 115.4359 -DE/DX = 0.0|121.1672 112.6594 -DE/DX = 0.0|119.5498 122.8385 -DE/DX = 0.0|119.2219 124.4114 -DE/DX = 0.0|113.7542 121.98 -DE/DX = 0.0|121.6487 117.7807 -DE/DX = 0.0|124.5969 120.2096 -DE/DX = 0.0|120.3057 119.1532 -DE/DX = 0.0|119.4894 120.4572 -DE/DX = 0.0|120.2019 120.3795 -DE/DX = 0.0|124.7202 126.9331 -DE/DX = 0.0|123.5169 119.821 -DE/DX = 0.0|111.7622 113.2422 -DE/DX = 0.0|119.905 123.2484 -DE/DX = 0.0|91.8783 129.8072 -DE/DX = 0.0|128.9692 74.1904 -DE/DX = 0.0|107.232 105.039 -DE/DX = 0.0|108.3771 107.8027 -DE/DX = 0.0|110.0103 112.0694 -DE/DX = 0.0|108.1138 107.5278 -DE/DX = 0.0|113.4299 114.919 -DE/DX = 0.0|109.5308 109.146 -DE/DX = 0.0|118.5321 117.2487 -DE/DX = 0.0|112.6939 114.879 -DE/DX = 0.0|128.7479 127.7688 -DE/DX = 0.0|107.9902 106.9477 -DE/DX = 0.0|108.9637 109.0068 -DE/DX = 0.0|108.2375 110.2822 -DE/DX = 0.0|109.6205 109.1051 -DE/DX = 0.0|108.1344 109.6327 -DE/DX = 0.0|113.7368 111.7397 -DE/DX = 0.0|109.6221 109.3583 -DE/DX = 0.0|110.6415 110.4244 -DE/DX = 0.0|111.2253 111.7303 -DE/DX = 0.0|108.668 108.4469 -DE/DX = 0.0|108.2322 108.2872 -DE/DX = 0.0|108.3785 108.5114 -DE/DX = 0.0|110.1555 110.751 -DE/DX = 0.0|110.0819 109.1132 -DE/DX = 0.0|112.3125 112.616 -DE/DX = 0.0|108.6899 108.1255 -DE/DX = 0.0|108.2977 108.7656 -DE/DX = 0.0|107.1888 107.3165 -DE/DX = 0.0|111.4903 111.4264 -DE/DX = 0.0|110.0819 110.2588 -DE/DX = 0.0|109.9714 110.6973 -DE/DX = 0.0|107.4007 108.0215 -DE/DX = 0.0|108.4908 108.052 -DE/DX = 0.0|109.34 108.2755 -DE/DX = 0.0|108.3698 108.9388 -DE/DX = 0.0|113.3809 112.409 -DE/DX = 0.0|113.6804 114.0567 -DE/DX = 0.0|118.4452 119.1746 -DE/DX = 0.0|123.5019 123.27 -DE/DX = 0.0|118.049 117.4231 -DE/DX = 0.0|129.7176 130.5543 -DE/DX = 0.0|110.8895 110.3487 -DE/DX = 0.0|119.3852 119.097 -DE/DX = 0.0|114.8059 114.5079 -DE/DX = 0.0|111.6229 111.7756 -DE/DX = 0.0|111.688 111.7407 -DE/DX = 0.0|106.308 106.4054 -DE/DX = 0.0|108.1736 107.8841 -DE/DX = 0.0|109.3502 109.5106 -DE/DX = 0.0|109.6687 109.5011 -DE/DX = 0.0|168.3756 113.2729 -DE/DX = 0.0|74.7193 105.7701 -DE/DX = 0.0|75.302 102.543 -DE/DX = 0.0|101.758 82.3991 -DE/DX = 0.0|110.1348 149.0297 -DE/DX = 0.0|109.0043 86.3029 -DE/DX = 0.0|112.561 114.4167 -DE/DX = 0.0|108.1304 110.7388 -DE/DX = 0.0|114.4561 109.3296 -DE/DX = 0.0|108.5575 109.1632 -DE/DX = 0.0|110.2253 114.3297 -DE/DX = 0.0|110.7206 106.9179 -DE/DX = 0.0|109.1031 108.3528 -DE/DX = 0.0|109.1674 108.15 -DE/DX = 0.0|109.0391 109.7671 -DE/DX = 0.0|111.3104 112.1622 -DE/DX = 0.0|110.0119 109.0916 -DE/DX = 0.0|111.9362 111.3996 -DE/DX = 0.0|107.8105 108.1423 -DE/DX = 0.0|108.0244 108.112 -DE/DX = 0.0|107.5812 107.7872 -DE/DX = 0.0|112.9989 112.1418 -DE/DX = 0.0|111.3926 113.4457 -DE/DX = 0.0|109.6662 109.0412 -DE/DX = 0.0|107.0181 108.3884 -DE/DX = 0.0|108.1916 106.1691 -DE/DX = 0.0|107.3541 107.2935 -DE/DX = 0.0|109.7786 109.2255 -DE/DX = 0.0|111.9194 112.6796 -DE/DX = 0.0|112.0207 111.8756 -DE/DX = 0.0|107.2745 107.638 -DE/DX = 0.0|107.4636 107.2774 -DE/DX = 0.0|108.1714 107.9183 -DE/DX = 0.0|120.3596 124.0146 -DE/DX = 0.0|121.3543 118.3081 -DE/DX = 0.0|118.2725 117.5531 -DE/DX = 0.0|120.5518 121.31 -DE/DX = 0.0|121.3197 120.2164 -DE/DX = 0.0|118.1284 118.4736 -DE/DX = 0.0|121.212 121.4372 -DE/DX = 0.0|119.8043 119.6757 -DE/DX = 0.0|118.9717 118.8866 -DE/DX = 0.0|120.2052 120.0543 -DE/DX = 0.0|118.5074 119.8227 -DE/DX = 0.0|121.2873 120.123 -DE/DX = 0.0|119.7873 119.915 -DE/DX = 0.0|119.9655 119.9372 -DE/DX = 0.0|120.2447 120.1477 -DE/DX = 0.0|119.9597 119.7295 -DE/DX = 0.0|120.0471 120.1246 -DE/DX = 0.0|119.992 120.1459 -DE/DX = 0.0|119.4032 118.4393 -DE/DX = 0.0|122.7741 122.9246 -DE/DX = 0.0|117.7316 118.5628 -DE/DX = 0.0|121.3173 120.5329 -DE/DX = 0.0|119.1947 118.9898 -DE/DX = 0.0|119.4844 120.4743 -DE/DX = 0.0|121.2742 120.9298 -DE/DX = 0.0|120.0867 119.9178 -DE/DX = 0.0|118.6387 119.1487 -DE/DX = 0.0|120.0109 120.16 -DE/DX = 0.0|119.9576 119.8987 -DE/DX = 0.0|120.0304 119.9413 -DE/DX = 0.0|119.9664 119.8334 -DE/DX = 0.0|119.8891 120.0362 -DE/DX = 0.0|120.1444 120.1301 -DE/DX = 0.0|119.6958 119.9809 -DE/DX = 0.0|120.1657 120.0494 -DE/DX = 0.0|120.1384 119.9697 -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 8 8 11 11 2 11 2 2 2 8 8 8 1 1 10 10 1 3 2 2 9 9 2 4 3 3 6 6 4 7 3 3 3 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 14 14 31 31 30 33 32 32 32 9 9 9 10 10 10 53 53 53 64 64 64 9 9 10 10 40 40 64 64 9 9 10 10 40 40 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 9 9 9 10 10 10 11 11 11 11 11 11 14 14 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 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 32 32 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 2 2 2 2 8 8 11 11 11 11 11 11 3 3 3 3 10 10 4 4 4 4 9 9 5 5 5 5 8 8 39 39 39 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 34 34 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 64 64 64 64 64 64 64 64 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 3 10 3 10 5 5 12 13 28 12 13 28 4 9 4 9 39 39 5 6 5 6 39 39 7 8 7 8 1 1 40 53 64 40 53 64 14 15 14 15 14 15 11 15 11 15 31 32 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 65 66 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 -2.7098 179.8991 178.6422 1.2511 2.4863 -178.7322 -14.4127 100.8398 -139.7587 166.8987 -77.8487 41.5528 1.6604 -177.4665 179.399 0.272 178.3371 0.8095 -0.2861 -179.772 178.7095 -0.7764 -1.197 179.7544 -179.9153 -0.0107 -0.421 179.4836 -1.1113 178.8043 73.4284 164.9593 -92.6701 -144.7266 -45.1206 101.524 50.3212 177.306 -70.0299 56.9549 168.9154 -64.0998 27.8566 -98.236 -149.0157 84.8917 4.2829 -177.0482 -172.1759 6.4929 -54.893 64.3823 -174.8074 63.0266 -177.6981 -56.8879 -173.9843 -54.709 66.1012 -68.5394 50.3942 169.4058 173.6417 -67.4248 51.5869 50.8003 169.7338 -71.2546 178.6672 -61.4884 58.3691 -64.7181 55.1263 174.9839 56.7847 176.6291 -63.5134 164.1129 -71.4703 46.6021 171.0189 -74.6075 49.8093 1.777 -178.3477 -179.5369 0.3385 -179.6512 0.2402 -60.8953 60.2673 179.6937 -121.2003 -2.5173 116.3011 -50.9577 67.7253 -173.4563 152.5252 -88.7918 30.0265 43.9806 162.6637 -78.518 -58.1484 126.158 -14.3617 169.9446 83.0312 -92.6625 -160.0935 24.2129 20.4474 -160.3419 -61.3913 117.8194 -150.1357 29.075 105.486 -75.3033 59.2848 178.972 -61.9888 -58.7984 60.8888 179.928 -174.767 -55.0799 63.9593 -60.8353 60.7018 179.2799 60.3029 -178.1601 -59.582 176.3496 -62.1134 56.4647 177.436 -63.319 58.1974 52.5284 171.7734 -66.7102 -63.9127 55.3323 176.8487 -174.7036 5.7493 1.2351 -178.3121 175.1471 -4.9067 -0.7168 179.2294 -0.7914 179.5359 178.7609 -0.9118 -0.2445 179.7245 179.8086 -0.2225 -0.2211 -179.8021 179.4513 -0.1296 0.7255 -179.6937 -179.2433 0.3374 179.5227 -0.6279 0.2678 -179.8828 -179.4954 0.5146 -0.2627 179.7473 -0.1157 179.9294 -179.9671 0.078 0.1057 179.9675 -179.9042 -0.0423 -0.0526 -179.9736 179.9023 -0.0188 0.0574 179.9785 -179.8041 -1.5396 -7.7295 -DE/DX = 0.0|175.594 175.597 -DE/DX = 0.0|179.1617 172.1974 -DE/DX = 0.0|-3.7048 -4.4761 -DE/DX = 0.0|3.192 4.934 -DE/DX = 0.0|-177.4326 -174.9972 -DE/DX = 0.0|-6.4137 -22.7065 -DE/DX = 0.0|110.0768 91.738 -DE/DX = 0.0|-130.1944 -148.1363 -DE/DX = 0.0|174.2399 157.2254 -DE/DX = 0.0|-69.2696 -88.3301 -DE/DX = 0.0|50.4592 31.7956 -DE/DX = 0.0|-0.969 6.7146 -DE/DX = 0.0|179.181 -175.2656 -DE/DX = 0.0|-178.1118 -176.6733 -DE/DX = 0.0|2.0382 1.3466 -DE/DX = 0.0|144.1293 154.291 -DE/DX = 0.0|-38.681 -21.9877 -DE/DX = 0.0|1.9226 -2.9328 -DE/DX = 0.0|-178.6988 178.2211 -DE/DX = 0.0|-178.2325 179.0944 -DE/DX = 0.0|1.1461 0.2484 -DE/DX = 0.0|14.2295 92.8071 -DE/DX = 0.0|-165.6037 -89.1365 -DE/DX = 0.0|179.2507 -179.8868 -DE/DX = 0.0|-0.4187 -0.641 -DE/DX = 0.0|-0.1235 -1.0397 -DE/DX = 0.0|-179.7929 178.206 -DE/DX = 0.0|-2.2232 -0.3159 -DE/DX = 0.0|178.0694 179.0279 -DE/DX = 0.0|-34.0783 -18.5171 -DE/DX = 0.0|96.1469 107.5725 -DE/DX = 0.0|-142.8321 -137.8964 -DE/DX = 0.0|-150.0798 -88.3983 -DE/DX = 0.0|-30.4949 37.6215 -DE/DX = 0.0|95.8496 160.0947 -DE/DX = 0.0|64.2615 49.0587 -DE/DX = 0.0|-168.5365 176.4796 -DE/DX = 0.0|-55.8328 -70.7492 -DE/DX = 0.0|71.3693 56.6717 -DE/DX = 0.0|-176.7135 168.3986 -DE/DX = 0.0|-49.5115 -64.1804 -DE/DX = 0.0|61.3684 24.9925 -DE/DX = 0.0|-65.6613 -101.488 -DE/DX = 0.0|-116.9359 -151.5998 -DE/DX = 0.0|116.0344 81.9197 -DE/DX = 0.0|3.0176 4.5656 -DE/DX = 0.0|-176.2596 -179.7287 -DE/DX = 0.0|-175.0722 -171.6013 -DE/DX = 0.0|5.6507 4.1044 -DE/DX = 0.0|-55.8296 -54.0828 -DE/DX = 0.0|64.0005 65.1736 -DE/DX = 0.0|-175.4859 -173.9542 -DE/DX = 0.0|63.1759 63.7478 -DE/DX = 0.0|-176.994 -176.9958 -DE/DX = 0.0|-56.4803 -56.1236 -DE/DX = 0.0|-172.6732 -173.2315 -DE/DX = 0.0|-52.843 -53.9751 -DE/DX = 0.0|67.6706 66.8971 -DE/DX = 0.0|-62.0848 -68.2272 -DE/DX = 0.0|57.7588 50.6798 -DE/DX = 0.0|177.1092 169.733 -DE/DX = 0.0|179.3279 174.0066 -DE/DX = 0.0|-60.8285 -67.0864 -DE/DX = 0.0|58.5219 51.9667 -DE/DX = 0.0|54.8255 51.3408 -DE/DX = 0.0|174.6692 170.2478 -DE/DX = 0.0|-65.9804 -70.6991 -DE/DX = 0.0|-174.5055 178.4697 -DE/DX = 0.0|-55.4184 -61.5899 -DE/DX = 0.0|65.1143 58.1969 -DE/DX = 0.0|-56.5228 -65.069 -DE/DX = 0.0|62.5644 54.8714 -DE/DX = 0.0|-176.903 174.6582 -DE/DX = 0.0|64.6573 56.325 -DE/DX = 0.0|-176.2555 176.2654 -DE/DX = 0.0|-55.7229 -63.9478 -DE/DX = 0.0|-169.6566 162.8794 -DE/DX = 0.0|-45.2878 -72.4719 -DE/DX = 0.0|73.593 45.3774 -DE/DX = 0.0|-162.0382 170.0261 -DE/DX = 0.0|-48.4133 -75.7108 -DE/DX = 0.0|75.9555 48.9379 -DE/DX = 0.0|4.2359 3.3293 -DE/DX = 0.0|-176.7985 -176.6552 -DE/DX = 0.0|-175.044 179.1052 -DE/DX = 0.0|3.9217 -0.8793 -DE/DX = 0.0|-179.568 -179.7988 -DE/DX = 0.0|-0.4811 0.2147 -DE/DX = 0.0|-63.3493 -60.7204 -DE/DX = 0.0|57.8968 60.298 -DE/DX = 0.0|177.4851 179.7732 -DE/DX = 0.0|-41.4064 -71.8017 -DE/DX = 0.0|78.0387 49.7288 -DE/DX = 0.0|-161.2267 171.429 -DE/DX = 0.0|-50.6551 -40.3447 -DE/DX = 0.0|68.7901 81.1859 -DE/DX = 0.0|-170.4754 -157.1139 -DE/DX = 0.0|-168.5092 166.8548 -DE/DX = 0.0|-49.064 -71.6146 -DE/DX = 0.0|71.6705 50.0856 -DE/DX = 0.0|64.0629 42.7581 -DE/DX = 0.0|-176.492 164.2887 -DE/DX = 0.0|-55.7575 -74.0111 -DE/DX = 0.0|-104.0947 -101.9199 -DE/DX = 0.0|74.5398 73.9227 -DE/DX = 0.0|-46.4744 -94.836 -DE/DX = 0.0|132.1601 81.0065 -DE/DX = 0.0|66.3155 23.4671 -DE/DX = 0.0|-115.05 -160.6903 -DE/DX = 0.0|-169.6885 148.3124 -DE/DX = 0.0|8.9459 -35.8451 -DE/DX = 0.0|62.1446 34.7578 -DE/DX = 0.0|-121.4073 -148.4052 -DE/DX = 0.0|3.5764 -5.9441 -DE/DX = 0.0|-179.9755 170.8929 -DE/DX = 0.0|-106.2737 -86.3773 -DE/DX = 0.0|70.1744 90.4597 -DE/DX = 0.0|127.3973 146.6645 -DE/DX = 0.0|-56.1547 -36.4985 -DE/DX = 0.0|62.5741 56.7252 -DE/DX = 0.0|-177.9873 176.5117 -DE/DX = 0.0|-58.4339 -64.6175 -DE/DX = 0.0|-57.5713 -68.3614 -DE/DX = 0.0|61.8672 51.4251 -DE/DX = 0.0|-178.5794 170.296 -DE/DX = 0.0|-176.6411 172.7094 -DE/DX = 0.0|-57.2025 -67.5041 -DE/DX = 0.0|62.3509 51.3667 -DE/DX = 0.0|-52.5366 -76.4806 -DE/DX = 0.0|67.9776 46.7282 -DE/DX = 0.0|-173.3242 166.2301 -DE/DX = 0.0|66.5767 45.4946 -DE/DX = 0.0|-172.9091 168.7034 -DE/DX = 0.0|-54.2109 -71.7947 -DE/DX = 0.0|-174.2738 163.3971 -DE/DX = 0.0|-53.7596 -73.3941 -DE/DX = 0.0|64.9386 46.1078 -DE/DX = 0.0|-175.1795 171.6394 -DE/DX = 0.0|-56.1764 -68.7881 -DE/DX = 0.0|65.5161 53.0216 -DE/DX = 0.0|65.3664 54.2017 -DE/DX = 0.0|-175.6304 173.7742 -DE/DX = 0.0|-53.9379 -64.416 -DE/DX = 0.0|-53.7431 -63.8267 -DE/DX = 0.0|65.26 55.7458 -DE/DX = 0.0|-173.0475 177.5555 -DE/DX = 0.0|179.5903 176.2033 -DE/DX = 0.0|-0.5695 -3.848 -DE/DX = 0.0|0.9144 0.3317 -DE/DX = 0.0|-179.2454 -179.7195 -DE/DX = 0.0|-179.9282 -176.3979 -DE/DX = 0.0|-1.2044 3.8749 -DE/DX = 0.0|-1.2661 -0.2844 -DE/DX = 0.0|177.4577 179.9884 -DE/DX = 0.0|-0.0226 -0.1427 -DE/DX = 0.0|-179.9449 179.8601 -DE/DX = 0.0|-179.8677 179.9077 -DE/DX = 0.0|0.21 -0.0896 -DE/DX = 0.0|0.717 0.0474 -DE/DX = 0.0|-179.8541 -179.8785 -DE/DX = 0.0|-178.0171 179.7767 -DE/DX = 0.0|1.4117 -0.1492 -DE/DX = 0.0|-0.5506 -0.1055 -DE/DX = 0.0|179.8287 179.9308 -DE/DX = 0.0|179.3695 179.8918 -DE/DX = 0.0|-0.2512 -0.0719 -DE/DX = 0.0|0.2082 0.1522 -DE/DX = 0.0|179.8291 -179.8841 -DE/DX = 0.0|-179.2191 -179.9221 -DE/DX = 0.0|0.4019 0.0416 -DE/DX = 0.0|176.5292 177.1899 -DE/DX = 0.0|-4.1538 -2.1788 -DE/DX = 0.0|-0.0969 0.2127 -DE/DX = 0.0|179.22 -179.156 -DE/DX = 0.0|-176.9639 -176.9788 -DE/DX = 0.0|3.2676 3.7259 -DE/DX = 0.0|-0.4597 -0.1455 -DE/DX = 0.0|179.7717 -179.4408 -DE/DX = 0.0|0.4516 -0.1126 -DE/DX = 0.0|-179.9192 179.9545 -DE/DX = 0.0|-178.8633 179.2466 -DE/DX = 0.0|0.7658 -0.6862 -DE/DX = 0.0|0.6614 -0.0225 -DE/DX = 0.0|-179.4716 -179.8082 -DE/DX = 0.0|-179.5668 179.2782 -DE/DX = 0.0|0.3002 -0.5075 -DE/DX = 0.0|-0.2513 -0.0592 -DE/DX = 0.0|179.6641 179.9366 -DE/DX = 0.0|-179.8802 179.8736 -DE/DX = 0.0|0.0352 -0.1306 -DE/DX = 0.0|-0.2961 0.1263 -DE/DX = 0.0|179.7884 -179.8695 -DE/DX = 0.0|179.8372 179.9118 -DE/DX = 0.0 1 Grimme-D3 -0.0078521263 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498.4095999999997 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0.1484056 0.0585929 0.0512509 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= 633 633 633 633 633 MxSgAt= 74 MxSgA2= 74. 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= 646 RedAO= T EigKep= 4.66D-04 NBF= 646 NBsUse= 646 1.00D-06 EigRej= -1.00D+00 NBFU= 646 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= 634 634 634 634 634 MxSgAt= 74 MxSgA2= 74. 1 Using compressed storage, NAtomX= 74. Will process 75 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 22592 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 96. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 225 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 219 vectors produced by pass 0 Test12= 7.19D-14 1.00D-09 XBig12= 1.44D-01 1.23D-01. AX will form 96 AO Fock derivatives at one time. 219 vectors produced by pass 1 Test12= 7.19D-14 1.00D-09 XBig12= 3.87D-02 3.35D-02. 219 vectors produced by pass 2 Test12= 7.19D-14 1.00D-09 XBig12= 8.48D-04 3.10D-03. 219 vectors produced by pass 3 Test12= 7.19D-14 1.00D-09 XBig12= 1.03D-05 3.29D-04. 219 vectors produced by pass 4 Test12= 7.19D-14 1.00D-09 XBig12= 6.01D-08 1.99D-05. 219 vectors produced by pass 5 Test12= 7.19D-14 1.00D-09 XBig12= 2.12D-10 1.39D-06. 132 vectors produced by pass 6 Test12= 7.19D-14 1.00D-09 XBig12= 6.19D-13 5.14D-08. 10 vectors produced by pass 7 Test12= 7.19D-14 1.00D-09 XBig12= 1.85D-15 2.17D-09. 1 vectors produced by pass 8 Test12= 7.19D-14 1.00D-09 XBig12= 3.49D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 1457 with 225 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 513.995 -4.305 447.865 -37.106 -26.677 407.028 5.08433559e+00 -7.74806912e-01 1.19002965e+00 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 72 73 74 6 6 6 6 6 1 1 8 8 8 6 1 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 7 8 6 1 6 8 8 6 1 1 1 14 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.030856248 -0.019259950 -0.012979914 -0.052967304 0.052498572 0.028334060 0.084221597 -0.026012045 -0.019839602 -0.018202624 0.015324006 0.008868839 0.011694614 -0.005243164 -0.005075286 0.000121309 -0.001330514 -0.000401278 -0.000796461 0.000448200 0.000505919 -0.008607521 0.011136498 0.008588955 -0.054077527 -0.014885490 -0.012680147 0.032193576 -0.001937683 -0.022058790 -0.000720605 0.000140812 0.002986775 -0.001495253 -0.000658106 -0.001260260 -0.001367842 -0.000333192 -0.000486888 0.002771801 -0.001880033 -0.001288842 0.000670778 0.000576404 0.000301219 0.000388882 -0.000383754 -0.000098260 -0.000440427 -0.000248730 -0.000112200 -0.000079900 0.000157053 0.000389444 -0.000031657 0.000320623 -0.000247003 -0.000103592 0.000368610 -0.000411074 0.000029105 0.000056473 0.000391274 -0.000454054 -0.000300298 -0.000099586 0.000325172 -0.000269410 -0.000007393 -0.000324063 0.000211307 0.000458324 0.000675677 -0.000308240 -0.000162335 -0.000325590 -0.000352903 -0.000221984 0.000013106 0.000274646 -0.000264430 -0.000115562 -0.001343403 -0.000720573 -0.002353046 0.001004350 -0.001071274 -0.000357701 0.001417249 -0.000898528 -0.000162609 0.000064203 0.000382169 0.000030739 -0.001030934 0.000564146 -0.000265983 0.000143246 -0.000380822 -0.000515766 0.001057085 -0.000144370 0.000275151 -0.000424618 0.000037712 0.000146019 0.000060379 0.000203730 -0.000181371 -0.000119819 -0.000168511 -0.000252678 0.000032133 0.000225485 -0.020451607 0.006945231 0.030293606 -0.007810295 0.002307499 -0.001822450 -0.005020908 -0.004747224 -0.003864216 0.003860824 -0.005016650 -0.011276504 0.002056618 -0.001336711 -0.003170864 0.000555510 -0.001169259 -0.000424748 -0.000290824 -0.000545443 -0.000727032 0.001280617 0.001390846 0.004442506 -0.000789523 -0.000134202 0.000276739 0.000657308 -0.000533261 -0.000725789 0.002921159 0.001459200 0.000983812 -0.000623714 0.000130230 0.000254848 0.000269062 0.000084937 -0.000360731 0.000120190 -0.000314282 -0.000097704 -0.003112288 0.004573426 0.003020829 -0.001689701 -0.000510220 -0.000543253 0.000487614 -0.000909191 0.001406353 0.000471309 -0.001038037 0.000038263 -0.000199264 0.000556178 0.000235839 -0.000665434 -0.001787093 -0.000404208 -0.000686081 0.000910355 0.000122508 -0.000468860 0.000123047 -0.000426538 -0.000179128 -0.000009894 -0.000115180 -0.000011291 -0.000107007 0.000184742 0.000041398 0.000331714 0.000036412 -0.005415927 0.002812797 0.005756130 0.001900283 -0.006914392 0.007179948 0.001676069 0.002530899 -0.001274807 0.002561551 -0.000417501 -0.001513449 0.008666133 -0.006690461 0.000974281 -0.000843007 -0.000078170 -0.000127105 0.000257435 -0.000034367 0.000022840 -0.000113311 -0.000573237 0.000393862 -0.000063692 0.000002092 0.000332804 0.000115762 0.000050272 -0.000317920 0.000321378 -0.000311687 0.000077475 0.084221597 0.010423915 (Enter /opt/g16/l716.exe) Closed 1 1 1 -1959.89025873936 -1959.89026077087 -0.000002031508 -1959.89026087411 -0.000000103239 -1959.89026089748 -0.000000023379 -1959.89026089915 -0.000000001670 -1959.89026089922 -0.000000000069 -1959.89026090 6 1.944717109731e+03 -1.391301668288e+04 5.356591304150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071748 LenY= 8588653786 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /opt/g16/l716.exe) PT225215.500S Mon Apr 6 22:55:11 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 14 15 16 20 24 28 29 30 32 33 34 35 39 40 41 45 49 53 54 55 56 58 60 64 65 66 67 69 71 C C C C C O O O C C C C C C N O C C O O C Si C C C C C C C C C C C C C C C C 0.261789 0.347884 0.394271 -0.062435 0.319999 -0.432221 -0.671758 -0.684202 0.186115 0.546489 0.182650 -0.009671 -0.012517 -0.005550 -0.548555 -0.616553 -0.311991 0.609136 -0.601065 -0.544134 0.243188 0.757149 -0.140532 0.004655 0.009108 0.006863 -0.094486 -0.026835 -0.009352 0.014549 0.010791 0.004796 -0.121076 0.026234 -0.029010 -0.005103 0.003911 -0.002528 -1.00000 -19.55017 -19.54242 -14.71925 -10.63426 -10.63042 -10.62329 -10.60567 -10.59848 -10.58067 -10.56113 -10.56085 -10.55568 -10.55497 -10.53552 -10.53441 -10.53413 -10.53360 -10.53338 -10.52754 -10.52670 -10.52634 -10.52254 -10.52201 -10.51642 -10.51250 -10.50489 -10.50381 -10.50364 -10.50351 -10.50237 -10.50076 -10.50001 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Gaussian 16 GINC-A1 NSOISAENG Reactant ES64L-G16RevC.01 RM062X 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d)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 0 498.4095999999997 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Reactant Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 16 16 16 12 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 14 16 12 1 12 16 16 12 1 1 1 28 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 12.2500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/l101.exe) Structure from the checkpoint file: "/scratch/nsoisaeng/1896/Gau-2194764.chk" 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 9 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 30 32 32 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71 2 8 11 3 10 4 9 5 6 7 8 39 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 32 33 34 35 36 37 38 40 53 64 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74 1.3684 1.3477 1.4918 1.4199 1.3133 1.4097 1.2871 1.3621 1.0826 1.0828 1.3276 1.9174 1.8642 1.0985 1.0949 1.4628 1.4826 1.2391 1.407 1.533 1.5352 1.5368 1.4983 1.0957 1.0957 1.091 1.0961 1.0946 1.0942 1.0951 1.0961 1.0942 1.0811 1.4247 1.2248 1.3894 1.4126 1.0951 1.0951 1.0925 1.9547 1.9463 1.8946 1.537 1.5396 1.5363 1.0919 1.1006 1.0972 1.0952 1.0984 1.1006 1.1001 1.0942 1.0973 1.4061 1.4021 1.3936 1.0889 1.3964 1.0885 1.3947 1.0871 1.3923 1.0872 1.0865 1.4036 1.4036 1.3936 1.0883 1.3947 1.0878 1.3935 1.0866 1.393 1.0866 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 4 3 3 5 4 4 7 1 3 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 14 14 31 30 30 33 32 34 34 34 36 36 37 9 9 9 10 10 10 40 40 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 9 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 32 32 32 34 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 8 11 11 3 10 10 4 9 9 5 6 6 7 8 8 5 39 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 31 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 40 53 64 53 64 64 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 118.9045 125.5681 115.5148 119.4703 127.2144 113.2704 119.5805 113.3555 127.0574 116.7066 122.4061 120.8852 124.994 122.8457 112.1602 122.4399 115.9092 116.7326 105.8099 107.4955 111.7826 108.0337 114.5686 108.8581 117.41 114.1488 128.353 107.076 108.9789 110.0254 109.1329 109.6404 111.8627 109.3618 110.4889 111.6893 108.4285 108.3406 108.4493 110.7672 109.1538 112.6477 108.1185 108.7507 107.2457 111.5988 110.1426 110.8175 107.9173 107.9165 108.3307 109.0622 112.2072 113.7657 118.8766 123.6358 117.4749 130.4478 110.3787 119.1734 114.5296 111.7184 111.6957 106.3002 108.0522 109.5125 109.5358 141.5161 82.1314 103.399 86.4426 156.3568 95.9531 97.1018 113.9682 103.7782 112.0969 107.2414 113.8433 108.2539 107.6539 107.5338 111.7171 109.7885 112.0852 107.9189 107.9249 107.214 111.8956 111.6486 110.1572 108.2711 107.7879 106.8733 109.3758 112.3262 112.8715 107.4755 107.1942 107.331 120.7965 122.4888 116.5836 122.0482 119.5611 118.3892 121.9767 119.71 118.3133 120.0324 119.9479 120.0188 120.1263 119.8528 120.0209 119.2207 120.3667 120.4112 120.0665 122.825 117.1041 121.7081 119.8436 118.4481 121.6749 119.8285 118.4966 120.0233 119.9148 120.0619 120.0146 119.8686 120.1166 119.4744 120.2632 120.2623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 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 8 8 11 11 2 11 2 2 2 8 8 8 1 1 10 10 1 3 2 2 9 9 2 4 3 3 6 6 4 7 3 3 3 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 14 14 31 31 30 33 32 32 32 9 9 9 10 10 10 53 53 53 64 64 64 9 9 10 10 40 40 64 64 9 9 10 10 40 40 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 9 9 9 10 10 10 11 11 11 11 11 11 14 14 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 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 32 32 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 2 2 2 2 8 8 11 11 11 11 11 11 3 3 3 3 10 10 4 4 4 4 9 9 5 5 5 5 8 8 39 39 39 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 34 34 35 35 35 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 64 64 64 64 64 64 64 64 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71 3 10 3 10 5 5 12 13 28 12 13 28 4 9 4 9 39 39 5 6 5 6 39 39 7 8 7 8 1 1 40 53 64 40 53 64 14 15 14 15 14 15 11 15 11 15 31 32 31 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 54 55 65 66 65 66 65 66 65 66 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74 -2.7098 179.8991 178.6422 1.2511 2.4863 -178.7322 -14.4127 100.8398 -139.7587 166.8987 -77.8487 41.5528 1.6604 -177.4665 179.399 0.272 178.3371 0.8095 -0.2861 -179.772 178.7095 -0.7764 -1.197 179.7544 -179.9153 -0.0107 -0.421 179.4836 -1.1113 178.8043 73.4284 164.9593 -92.6701 -144.7266 -45.1206 101.524 50.3212 177.306 -70.0299 56.9549 168.9154 -64.0998 27.8566 -98.236 -149.0157 84.8917 4.2829 -177.0482 -172.1759 6.4929 -54.893 64.3823 -174.8074 63.0266 -177.6981 -56.8879 -173.9843 -54.709 66.1012 -68.5394 50.3942 169.4058 173.6417 -67.4248 51.5869 50.8003 169.7338 -71.2546 178.6672 -61.4884 58.3691 -64.7181 55.1263 174.9839 56.7847 176.6291 -63.5134 164.1129 -71.4703 46.6021 171.0189 -74.6075 49.8093 1.777 -178.3477 -179.5369 0.3385 -179.6512 0.2402 -60.8953 60.2673 179.6937 -121.2003 -2.5173 116.3011 -50.9577 67.7253 -173.4563 152.5252 -88.7918 30.0265 43.9806 162.6637 -78.518 -58.1484 126.158 -14.3617 169.9446 83.0312 -92.6625 -160.0935 24.2129 20.4474 -160.3419 -61.3913 117.8194 -150.1357 29.075 105.486 -75.3033 59.2848 178.972 -61.9888 -58.7984 60.8888 179.928 -174.767 -55.0799 63.9593 -60.8353 60.7018 179.2799 60.3029 -178.1601 -59.582 176.3496 -62.1134 56.4647 177.436 -63.319 58.1974 52.5284 171.7734 -66.7102 -63.9127 55.3323 176.8487 -174.7036 5.7493 1.2351 -178.3121 175.1471 -4.9067 -0.7168 179.2294 -0.7914 179.5359 178.7609 -0.9118 -0.2445 179.7245 179.8086 -0.2225 -0.2211 -179.8021 179.4513 -0.1296 0.7255 -179.6937 -179.2433 0.3374 179.5227 -0.6279 0.2678 -179.8828 -179.4954 0.5146 -0.2627 179.7473 -0.1157 179.9294 -179.9671 0.078 0.1057 179.9675 -179.9042 -0.0423 -0.0526 -179.9736 179.9023 -0.0188 0.0574 179.9785 -179.8041 0.1169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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 Berny optimization. saddle point 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. -0.00366 0.00128 0.00218 0.00248 0.00270 0.00336 0.00343 0.00369 0.00395 0.00476 0.00500 0.00646 0.00828 0.00934 0.00985 0.01063 0.01140 0.01239 0.01345 0.01348 0.01580 0.01622 0.01702 0.01714 0.01727 0.01762 0.01798 0.01868 0.01949 0.02078 0.02165 0.02176 0.02333 0.02445 0.02501 0.02523 0.02535 0.02566 0.02642 0.02700 0.02721 0.02775 0.02811 0.02892 0.02902 0.02948 0.03011 0.03156 0.03394 0.04158 0.04480 0.04593 0.04626 0.04667 0.04695 0.04707 0.04710 0.04814 0.04820 0.04880 0.04894 0.04897 0.05156 0.05204 0.05351 0.05428 0.05713 0.06053 0.06330 0.06677 0.07247 0.07449 0.07579 0.08692 0.09060 0.09187 0.09450 0.09915 0.10220 0.10745 0.10754 0.11012 0.11422 0.11502 0.11982 0.12037 0.12090 0.12124 0.12300 0.12326 0.12329 0.12378 0.12478 0.12590 0.12670 0.12692 0.12890 0.13045 0.13065 0.13130 0.13151 0.13486 0.13747 0.14183 0.14354 0.14505 0.14575 0.14755 0.14806 0.15039 0.15119 0.15623 0.15837 0.16555 0.16833 0.16901 0.17125 0.17462 0.17798 0.17968 0.18094 0.18310 0.18731 0.18821 0.19000 0.19045 0.19105 0.19110 0.19251 0.19406 0.20172 0.20965 0.21279 0.21824 0.22171 0.23200 0.23459 0.24270 0.24971 0.26079 0.26599 0.27589 0.27761 0.27865 0.28523 0.28654 0.28843 0.28962 0.30020 0.31264 0.31393 0.32440 0.32773 0.33242 0.33365 0.33497 0.33697 0.34045 0.34146 0.34240 0.34259 0.34403 0.34416 0.34482 0.34495 0.34532 0.34650 0.34770 0.34858 0.35069 0.35210 0.35293 0.35339 0.35385 0.35781 0.35899 0.35905 0.36142 0.36377 0.36418 0.36497 0.36572 0.36638 0.36656 0.36779 0.36834 0.36955 0.37591 0.37816 0.38183 0.38527 0.38638 0.41134 0.42013 0.42166 0.42364 0.42575 0.42833 0.43426 0.44448 0.46538 0.47469 0.47570 0.48181 0.48356 0.48437 0.48642 0.49203 0.51039 0.52106 0.52211 0.52421 0.57446 0.59569 0.76977 0.83999 D35 D32 A68 D34 R12 1 -0.32111 -0.30194 0.26925 -0.24675 0.24262 D106 A72 D105 D33 D31 Angle between quadratic step and forces= 74.27 degrees. 1 2 0.00060127 0.00000017 0.00000006 0.00000001 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 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 2.58586 2.54684 2.81902 2.68313 2.48175 2.66392 2.43224 2.57404 2.04581 2.04623 2.50871 3.62338 3.52281 2.07579 2.06911 2.76434 2.80167 2.34158 2.65885 2.89690 2.90115 2.90404 2.83130 2.07062 2.07056 2.06176 2.07128 2.06844 2.06771 2.06940 2.07141 2.06775 2.04297 2.69226 2.31457 2.62566 2.66944 2.06943 2.06945 2.06456 3.69376 3.67798 3.58028 2.90452 2.90938 2.90323 2.06338 2.07993 2.07332 2.06962 2.07565 2.07985 2.07894 2.06776 2.07354 2.65705 2.64961 2.63351 2.05765 2.63887 2.05690 2.63553 2.05434 2.63104 2.05453 2.05324 2.65234 2.65246 2.63359 2.05660 2.63566 2.05571 2.63329 2.05344 2.63231 2.05329 2.05283 2.07528 2.19158 2.01611 2.08515 2.22031 1.97694 2.08707 1.97843 2.21757 2.03691 2.13639 2.10985 2.18156 2.14406 1.95757 2.13698 2.02300 2.03737 1.84673 1.87615 1.95097 1.88554 1.99960 1.89993 2.04919 1.99227 2.24018 1.86883 1.90204 1.92031 1.90473 1.91359 1.95237 1.90872 1.92839 1.94935 1.89243 1.89090 1.89280 1.93325 1.90509 1.96607 1.88702 1.89806 1.87179 1.94777 1.92235 1.93413 1.88351 1.88350 1.89073 1.90349 1.95838 1.98559 2.07479 2.15785 2.05032 2.27674 1.92647 2.07997 1.99892 1.94985 1.94946 1.85529 1.88587 1.91135 1.91176 2.46992 1.43346 1.80465 1.50871 2.72894 1.67470 1.69475 1.98912 1.81127 1.95646 1.87172 1.98694 1.88939 1.87892 1.87682 1.94983 1.91617 1.95626 1.88354 1.88364 1.87124 1.95295 1.94864 1.92261 1.88969 1.88125 1.86529 1.90897 1.96046 1.96998 1.87580 1.87089 1.87328 2.10830 2.13783 2.03477 2.13014 2.08673 2.06628 2.12890 2.08933 2.06496 2.09496 2.09349 2.09472 2.09660 2.09183 2.09476 2.08079 2.10080 2.10157 2.09556 2.14370 2.04385 2.12421 2.09167 2.06731 2.12363 2.09140 2.06816 2.09480 2.09291 2.09548 2.09465 2.09210 2.09643 2.08522 2.09899 2.09897 -0.04729 3.13983 3.11789 0.02184 0.04339 -3.11947 -0.25155 1.75999 -2.43925 2.91293 -1.35872 0.72523 0.02898 -3.09737 3.13110 0.00475 3.11257 0.01413 -0.00499 -3.13761 3.11907 -0.01355 -0.02089 3.13731 -3.14011 -0.00019 -0.00735 3.13258 -0.01940 3.12072 1.28157 2.87908 -1.61740 -2.52595 -0.78750 1.77193 0.87827 3.09457 -1.22225 0.99405 2.94813 -1.11875 0.48619 -1.71454 -2.60081 1.48164 0.07475 -3.09007 -3.00504 0.11332 -0.95806 1.12368 -3.05097 1.10002 -3.10142 -0.99288 -3.03660 -0.95485 1.15368 -1.19624 0.87954 2.95669 3.03062 -1.17678 0.90036 0.88663 2.96241 -1.24363 3.11833 -1.07318 1.01873 -1.12954 0.96214 3.05404 0.99108 3.08276 -1.10852 2.86431 -1.24739 0.81336 2.98484 -1.30215 0.86934 0.03101 -3.11275 -3.13351 0.00591 -3.13551 0.00419 -1.06282 1.05186 3.13625 -2.11534 -0.04393 2.02984 -0.88938 1.18203 -3.02738 2.66207 -1.54971 0.52406 0.76761 2.83902 -1.37040 -1.01488 2.20187 -0.25066 2.96609 1.44917 -1.61727 -2.79416 0.42259 0.35688 -2.79849 -1.07148 2.05634 -2.62036 0.50745 1.84108 -1.31429 1.03472 3.12365 -1.08191 -1.02623 1.06271 3.14034 -3.05026 -0.96132 1.11630 -1.06178 1.05945 3.12902 1.05248 -3.10948 -1.03990 3.07788 -1.08408 0.98550 3.09684 -1.10512 1.01574 0.91679 2.99801 -1.16431 -1.11549 0.96573 3.08659 -3.04915 0.10034 0.02156 -3.11213 3.05689 -0.08564 -0.01251 3.12814 -0.01381 3.13349 3.11997 -0.01591 -0.00427 3.13678 3.13825 -0.00388 -0.00386 -3.13814 3.13202 -0.00226 0.01266 -3.13625 -3.12839 0.00589 3.13326 -0.01096 0.00467 -3.13955 -3.13279 0.00898 -0.00459 3.13718 -0.00202 3.14036 -3.14102 0.00136 0.00184 3.14103 -3.13992 -0.00074 -0.00092 -3.14113 3.13989 -0.00033 0.00100 3.14122 -3.13817 0.00204 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.002643 0.000601 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.459250e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 74 74 74 1.00e+00 60 T IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0076481131 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.1484056 0.0585929 0.0512509 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= 646 RedAO= T EigKep= 4.66D-04 NBF= 646 NBsUse= 646 1.00D-06 EigRej= -1.00D+00 NBFU= 646 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= 634 634 634 634 634 MxSgAt= 74 MxSgA2= 74. 1 Closed 1 1 1 -1959.89026089924 -1959.89026090 1 1.944717106473e+03 -1.391301672682e+04 5.356591351356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589071748 LenY= 8588653786 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 74. Will process 75 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. 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. 22606 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 96. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 225 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 222 vectors produced by pass 0 Test12= 7.19D-14 1.00D-09 XBig12= 2.35D+02 4.85D+00. AX will form 96 AO Fock derivatives at one time. 222 vectors produced by pass 1 Test12= 7.19D-14 1.00D-09 XBig12= 2.78D+01 7.90D-01. 222 vectors produced by pass 2 Test12= 7.19D-14 1.00D-09 XBig12= 4.00D-01 9.45D-02. 222 vectors produced by pass 3 Test12= 7.19D-14 1.00D-09 XBig12= 3.09D-03 5.16D-03. 222 vectors produced by pass 4 Test12= 7.19D-14 1.00D-09 XBig12= 1.57D-05 2.77D-04. 222 vectors produced by pass 5 Test12= 7.19D-14 1.00D-09 XBig12= 5.87D-08 1.44D-05. 134 vectors produced by pass 6 Test12= 7.19D-14 1.00D-09 XBig12= 1.69D-10 6.16D-07. 9 vectors produced by pass 7 Test12= 7.19D-14 1.00D-09 XBig12= 5.11D-13 5.60D-08. 3 vectors produced by pass 8 Test12= 7.19D-14 1.00D-09 XBig12= 1.79D-15 4.66D-09. 1 vectors produced by pass 9 Test12= 7.19D-14 1.00D-09 XBig12= 7.22D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1479 with 225 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 475.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 511.535 -45.974 506.716 -35.431 -22.941 408.545 459.223 -35.186 459.152 -41.645 -9.282 395.044 (Enter /opt/g16/l716.exe) PT34799.500S Mon Apr 6 23:13:31 2026 -19.55017 -19.54242 -14.71925 -10.63426 -10.63042 -10.62329 -10.60567 -10.59848 -10.58067 -10.56113 -10.56085 -10.55568 -10.55497 -10.53552 -10.53441 -10.53413 -10.53360 -10.53338 -10.52754 -10.52670 -10.52634 -10.52254 -10.52201 -10.51642 -10.51250 -10.50489 -10.50381 -10.50364 -10.50351 -10.50237 -10.50076 -10.50001 -10.45977 -5.55093 -3.86281 -3.86049 -3.86016 -1.26119 -1.18184 -1.15547 -1.11651 -1.08532 -1.05587 -0.98468 -0.93682 -0.92696 -0.91456 -0.90095 -0.86677 -0.85329 -0.82160 -0.81980 -0.81164 -0.80841 -0.80652 -0.77712 -0.75326 -0.75154 -0.74556 -0.73991 -0.73840 -0.73505 -0.69652 -0.67067 -0.66515 -0.65475 -0.64876 -0.63732 -0.63466 -0.62063 -0.59769 -0.59392 -0.57962 -0.57099 -0.56433 -0.55857 -0.55160 -0.54608 -0.52920 -0.51730 -0.51152 -0.50641 -0.50618 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1.90156 1.90838 1.91200 1.91807 1.92182 1.92487 1.93230 1.93572 1.95210 1.95552 1.95936 1.96326 1.97202 1.97519 1.98540 1.98632 1.99537 2.00217 2.01017 2.01944 2.02202 2.02742 2.03404 2.04141 2.04414 2.05179 2.05357 2.06599 2.07426 2.07613 2.08035 2.09708 2.10394 2.11244 2.12007 2.13458 2.13817 2.14177 2.14792 2.15376 2.16716 2.17149 2.17422 2.18389 2.18701 2.18978 2.19687 2.20259 2.20582 2.20723 2.21070 2.21310 2.21708 2.22009 2.22217 2.22444 2.22703 2.23316 2.23455 2.23899 2.24553 2.25823 2.26049 2.27578 2.30389 2.31172 2.32132 2.33463 2.34077 2.34411 2.34839 2.35331 2.35528 2.35778 2.36013 2.36129 2.36645 2.36866 2.36983 2.37807 2.38208 2.38903 2.40252 2.40743 2.40937 2.41041 2.42522 2.42930 2.43628 2.44514 2.46968 2.47399 2.50132 2.51470 2.52185 2.53738 2.55944 2.58646 2.58913 2.60117 2.60867 2.61195 2.61968 2.63592 2.63833 2.65565 2.67608 2.67820 2.68863 2.69226 2.69947 2.70739 2.71644 2.72349 2.73208 2.74214 2.74742 2.75110 2.75395 2.75632 2.77463 2.78423 2.80254 2.80358 2.81234 2.81607 2.82314 2.82708 2.83271 2.83665 2.84029 2.85334 2.86909 2.87920 2.90706 2.96513 2.98398 3.00169 3.04208 3.06427 3.07692 3.08738 3.09065 3.13714 3.14589 3.15847 3.25908 3.27257 3.32086 3.36175 3.42156 3.44394 3.49688 4.04954 4.09339 4.14158 4.15002 4.16023 4.16615 4.18089 4.18969 4.23028 4.27167 4.27648 4.28936 4.31301 4.33440 4.33486 4.35782 4.36410 4.37755 4.38280 4.39537 4.41469 4.41595 4.42151 4.44097 4.44502 4.46643 4.49689 4.54678 4.57765 4.67620 4.69810 4.71737 4.73218 4.76195 4.77919 4.81121 5.08989 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 C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H 0.312391 0.315105 0.424995 -0.246424 0.107393 0.241256 0.257181 -0.443598 -0.641058 -0.683392 -0.172879 0.186016 0.196426 0.534977 0.180541 -0.476166 0.147965 0.153831 0.168746 -0.504623 0.164305 0.162996 0.167202 -0.481340 0.162093 0.148422 0.170401 -0.544887 -0.618669 -0.416069 0.111589 0.610646 -0.598512 -0.543136 -0.223941 0.154071 0.154673 0.161193 0.839835 -0.116116 -0.486210 0.175481 0.131583 0.143399 -0.509887 0.190191 0.152127 0.138776 -0.483003 0.136870 0.153205 0.153967 -0.059940 -0.229399 -0.241976 -0.180063 0.169272 -0.180752 0.157829 -0.206098 0.174058 0.171597 0.174200 -0.039368 -0.223636 -0.228221 -0.182858 0.164617 -0.182809 0.176760 -0.197893 0.180767 0.181623 0.182351 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 14 15 16 20 24 28 29 30 32 33 34 35 39 40 41 45 49 53 54 55 56 58 60 64 65 66 67 69 71 C C C C C O O O C C C C C C N O C C O O C Si C C C C C C C C C C C C C C C C 0.312391 0.315105 0.424995 -0.005168 0.364574 -0.443598 -0.641058 -0.683392 0.209563 0.534977 0.180541 -0.005624 -0.010120 -0.000424 -0.544887 -0.618669 -0.304480 0.610646 -0.598512 -0.543136 0.245996 0.839835 -0.116116 -0.035747 -0.028794 -0.038961 -0.059940 -0.060127 -0.084147 -0.006004 -0.009156 -0.031897 -0.039368 -0.059019 -0.051461 -0.002091 -0.001186 -0.015542 -1.00000 3.17582377e+00 2.68279669e-01 3.63916514e+00 5.11534965e+02 -4.59739904e+01 5.06716323e+02 -3.54310827e+01 -2.29411323e+01 4.08544996e+02 -25.8001 -5.7885 0.0005 0.0012 0.0016 4.6512 10.1889 20.6409 26.1526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.6226 17.7148 26.0527 26.3580 34.7059 36.6758 48.0945 49.7381 58.5043 67.0590 72.1905 80.6385 91.5830 97.9678 106.3868 115.3126 125.8062 134.9887 151.9481 159.3328 176.5534 182.8137 189.5586 213.7921 215.5952 225.5923 235.8193 239.3952 244.2271 248.2000 251.3897 256.2490 261.5462 274.2122 278.9400 294.0190 305.3022 311.8845 323.0070 327.4062 330.7958 348.3176 353.8540 385.8515 394.1827 398.5181 400.2418 405.0552 408.2250 410.7893 429.5899 433.7502 466.1338 483.3770 502.9098 509.4880 511.2627 515.6878 542.2620 554.4650 572.7785 598.2835 605.3657 630.5351 630.9727 635.2147 648.0076 666.6171 688.1018 714.4862 721.4899 722.0771 726.4782 735.2885 745.3528 761.7441 763.0379 769.3823 786.7427 809.7955 840.5861 842.4482 848.0228 865.2926 881.8244 885.9365 890.5719 939.0106 945.1419 949.1009 953.6162 963.8509 964.2277 966.2960 968.0408 969.1295 969.6623 989.8166 1002.5517 1005.0141 1011.4922 1014.1293 1020.4183 1024.4149 1036.1411 1039.1457 1047.3686 1054.5769 1060.9324 1063.7990 1067.1655 1090.7979 1096.3209 1105.0248 1109.9083 1114.4521 1126.7182 1145.6779 1161.5811 1162.6245 1175.0446 1176.6288 1193.1903 1216.2902 1218.3080 1219.2545 1226.0974 1227.3394 1235.3559 1237.5567 1254.5825 1259.8951 1274.0756 1298.7192 1305.7032 1309.4953 1310.3180 1330.2190 1351.2502 1359.9260 1361.7933 1412.8549 1413.1403 1418.2139 1419.7583 1423.4619 1438.4052 1443.9893 1444.3997 1474.4768 1477.0323 1480.0853 1492.2949 1499.2873 1501.3396 1501.6472 1507.6463 1510.7572 1514.5322 1514.6960 1517.3250 1520.5881 1524.7562 1527.0715 1527.1908 1535.5984 1536.4559 1537.4810 1542.3644 1543.1403 1544.8784 1605.6872 1641.3775 1652.6827 1655.3705 1674.0026 1679.7642 1683.9245 1709.6523 1807.7776 3038.5798 3043.0369 3047.8999 3071.4507 3076.7261 3077.9455 3078.8219 3084.3334 3101.8237 3111.5432 3113.4457 3125.9412 3143.4848 3146.9121 3149.0451 3150.3048 3154.1087 3156.2567 3160.6384 3163.9985 3175.0448 3181.3359 3190.3619 3191.7572 3201.2618 3204.1148 3211.2238 3212.8487 3218.6192 3220.6220 3227.6568 3233.3964 3239.3885 3270.2237 3281.6904 3299.3962 5.4077 5.8842 5.4854 4.7991 4.2167 4.5022 4.0503 4.2185 3.5591 4.1279 4.5875 4.4078 3.1773 4.1909 4.7659 4.0322 4.6923 4.8885 2.4421 2.8973 2.0623 4.1579 2.6866 3.6577 3.9511 2.4301 2.9207 1.5273 3.0683 2.5848 3.1701 3.4535 3.3187 3.2048 1.6764 1.7723 1.8385 1.4509 1.5869 2.5905 1.7490 2.5052 3.2487 2.0252 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