Gaussian 16 GINC-JIGEN STEFANO First fragment in Amendola Capsule ES64L-G16RevC.02 22-Oct-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 146 146 (6D, 7F) 6-31+G(d) RB3LYP 6-31+G(d) FOpt #p b3lyp/6-31+G(d) Nosymm Opt SCRF=(SMD,solvent=chloroform) freq geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904.759800000001 AuxInfo=1/0/N:10,11,18,27,19,26,81,127,87,75,121,115,82,128,88,76,122,116,79,125,85,73,119,113,9,12,17,28,20,25,78,124,84,72,118,112,13,14,21,30,22,29,68,110,70,69,108,109,80,126,86,74,120,114,77,123,83,71,117,111,8,7,16,23,15,24,1,2,3,6,4,5,67,107/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,67.2,68.2,69.2,70.2,71.2,72.2/rA:146N2N2N2N2N2N2CCCCCCC3C3CCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s8;s9;s10;s7s11;s1;s2;s4;s3s15;s16;s17;s18;s15s19;s3;s4;s6;s5s23;s24;s25;s26;s23s27;s5;s6;s9;s8;s7;s10;s10;s11;s11;s12;s12;s9;s13;s14;s17;s16;s15;s18;s18;s19;s19;s20;s20;s17;s21;s22;s25;s24;s23;s26;s26;s27;s27;s28;s28;s25;s29;s30;;s67;s67;s67;s69;s71;s71;s30s72;s73;s74s75;s68;s77;s77;s13s78;s79;s80s81;s70;s83;s83;s21s84;s85;s86s87;s68;s68;s69;s69;s70;s70;s72;s73;s75;s76;s78;s79;s81;s82;s84;s85;s87;s88;;s107;s107;s107;s109;s111;s111;s29s112;s113;s114s115;s108;s117;s117;s22s118;s119;s120s121;s110;s123;s123;s14s124;s125;s126s127;s108;s108;s109;s109;s110;s110;s112;s113;s115;s116;s118;s119;s121;s122;s124;s125;s127;s128;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-42113.inp" -scrdir="/tmp/" chk=ATCC_B3LYP_6-31plGd_chloroformSMD_ener_opt_freq.chk nproc=16 mem=64GB #p b3lyp/6-31+G(d) Nosymm Opt SCRF=(SMD,solvent=chloroform) freq geom= 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=1,6=6,7=11,11=2,14=-4,25=1,30=1,70=32201,71=1,72=7,74=-5/1,2,3 4//1 5/5=2,38=5,53=7/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=11,11=2,14=-2,25=1,30=1,70=32205,71=1,72=7,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=7/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-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 First fragment in Amendola Capsule 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 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/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 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 67 67 67 68 68 68 69 69 69 70 70 70 71 71 72 72 73 73 74 75 75 76 77 77 78 78 79 79 80 81 81 82 83 83 84 84 85 85 86 87 87 88 107 107 107 108 108 108 109 109 109 110 110 110 111 111 112 112 113 113 114 115 115 116 117 117 118 118 119 119 120 121 121 122 123 123 124 124 125 125 126 127 127 128 8 13 7 14 16 21 15 22 24 29 23 30 8 12 33 9 32 10 31 40 11 34 35 12 36 37 38 39 41 80 42 126 16 20 45 17 44 18 43 52 19 46 47 20 48 49 50 51 53 86 54 120 24 28 57 25 56 26 55 64 27 58 59 28 60 61 62 63 65 114 66 74 68 69 70 77 89 90 71 91 92 83 93 94 72 73 74 95 75 96 76 76 97 98 78 79 80 99 81 100 82 82 101 102 84 85 86 103 87 104 88 88 105 106 108 109 110 117 129 130 111 131 132 123 133 134 112 113 114 135 115 136 116 116 137 138 118 119 120 139 121 140 122 122 141 142 124 125 126 143 127 144 128 128 145 146 1.4631 1.2769 1.4637 1.2762 1.4631 1.2769 1.4637 1.2763 1.4638 1.2762 1.4631 1.2769 1.5551 1.5444 1.103 1.5448 1.1029 1.5356 1.0978 1.0969 1.5357 1.0988 1.0983 1.5355 1.0984 1.0984 1.0981 1.098 1.1025 1.4749 1.1029 1.4769 1.5552 1.5443 1.103 1.5448 1.1029 1.5356 1.0979 1.097 1.5357 1.0988 1.0983 1.5355 1.0984 1.0984 1.0982 1.098 1.1024 1.4746 1.1027 1.4766 1.5554 1.5448 1.1029 1.5445 1.103 1.5355 1.098 1.0982 1.5358 1.0984 1.0984 1.5357 1.0983 1.0987 1.0971 1.0979 1.1027 1.4768 1.1025 1.4748 1.4688 1.4686 1.4688 1.5203 1.0964 1.1057 1.5204 1.0964 1.1057 1.5203 1.0964 1.1057 1.4015 1.3992 1.4015 1.0867 1.4041 1.0884 1.4079 1.3926 1.0874 1.0861 1.4014 1.3992 1.4015 1.0866 1.4042 1.0884 1.4079 1.3926 1.0874 1.0861 1.4014 1.3992 1.4014 1.0866 1.4042 1.0884 1.4078 1.3926 1.0874 1.0861 1.4677 1.4677 1.4679 1.5223 1.1082 1.0955 1.5223 1.1081 1.0955 1.5224 1.1081 1.0955 1.3965 1.4076 1.4088 1.085 1.3946 1.0887 1.4028 1.3973 1.0873 1.0881 1.3965 1.4075 1.4087 1.0849 1.3946 1.0887 1.4027 1.3973 1.0873 1.0882 1.3965 1.4076 1.4089 1.0849 1.3946 1.0887 1.4028 1.3973 1.0873 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 8 7 16 15 24 23 2 2 2 8 8 12 1 1 1 7 7 9 8 8 8 10 10 31 9 9 9 11 11 34 10 10 10 12 12 36 7 7 7 11 11 38 1 1 41 2 2 42 4 4 4 16 16 20 3 3 3 15 15 17 16 16 16 18 18 43 17 17 17 19 19 46 18 18 18 20 20 48 15 15 15 19 19 50 3 3 53 4 4 54 6 6 6 24 24 28 5 5 5 23 23 25 24 24 24 26 26 55 25 25 25 27 27 58 26 26 26 28 28 60 23 23 23 27 27 62 5 5 65 6 6 66 68 68 69 67 67 67 77 77 89 67 67 67 71 71 91 67 67 67 83 83 93 69 69 72 71 71 74 71 71 75 30 30 72 73 73 76 74 74 75 68 68 78 77 77 80 77 77 81 13 13 78 79 79 82 80 80 81 70 70 84 83 83 86 83 83 87 21 21 84 85 85 88 86 86 87 108 108 109 107 107 107 117 117 129 107 107 107 111 111 131 107 107 107 123 123 133 109 109 112 111 111 114 111 111 115 29 29 112 113 113 116 114 114 115 108 108 118 117 117 120 117 117 121 22 22 118 119 119 122 120 120 121 110 110 124 123 123 126 123 123 127 14 14 124 125 125 128 126 126 127 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 78 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 88 107 107 107 108 108 108 108 108 108 109 109 109 109 109 109 110 110 110 110 110 110 111 111 111 112 112 112 113 113 113 114 114 114 115 115 115 116 116 116 117 117 117 118 118 118 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 124 124 124 125 125 125 126 126 126 127 127 127 128 128 128 13 14 21 22 29 30 8 12 33 12 33 33 7 9 32 9 32 32 10 31 40 31 40 40 11 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 41 80 80 42 126 126 16 20 45 20 45 45 15 17 44 17 44 44 18 43 52 43 52 52 19 46 47 46 47 47 20 48 49 48 49 49 19 50 51 50 51 51 53 86 86 54 120 120 24 28 57 28 57 57 23 25 56 25 56 56 26 55 64 55 64 64 27 58 59 58 59 59 28 60 61 60 61 61 27 62 63 62 63 63 65 114 114 66 74 74 69 70 70 77 89 90 89 90 90 71 91 92 91 92 92 83 93 94 93 94 94 72 73 73 74 95 95 75 96 96 72 76 76 76 97 97 75 98 98 78 79 79 80 99 99 81 100 100 78 82 82 82 101 101 81 102 102 84 85 85 86 103 103 87 104 104 84 88 88 88 105 105 87 106 106 109 110 110 117 129 130 129 130 130 111 131 132 131 132 132 123 133 134 133 134 134 112 113 113 114 135 135 115 136 136 112 116 116 116 137 137 115 138 138 118 119 119 120 139 139 121 140 140 118 122 122 122 141 141 121 142 142 124 125 125 126 143 143 127 144 144 124 128 128 128 145 145 127 146 146 116.7641 117.846 116.7697 117.7178 117.7784 116.8731 107.6192 110.7454 110.2533 111.8147 108.1161 108.2635 109.9094 109.9606 110.0074 111.419 107.3168 108.172 113.4218 108.6829 107.4445 110.6759 109.3043 107.0696 110.9637 109.7851 109.4236 109.4824 110.228 106.8697 110.9356 110.3047 109.4143 109.4685 109.7611 106.8691 113.3365 107.512 108.686 109.311 110.7657 106.9862 120.579 125.0712 114.3225 121.1284 123.827 115.0401 107.6244 110.777 110.1848 111.8617 108.1076 108.254 109.8542 109.9939 109.9958 111.4776 107.2843 108.1783 113.4466 108.6713 107.4964 110.6688 109.2781 107.0361 110.9665 109.8004 109.4168 109.4814 110.2309 106.8559 110.9205 110.3014 109.432 109.4705 109.7563 106.8733 113.3458 107.5332 108.6764 109.2935 110.7711 106.9766 120.6175 125.0414 114.3153 121.087 123.8726 115.0359 109.7914 109.9811 110.0063 111.4846 107.312 108.2115 107.6724 110.7569 110.2083 111.8463 108.1018 108.225 113.3441 108.672 107.5284 110.7755 109.3044 106.9718 110.9275 109.7581 109.4706 109.4313 110.2982 106.868 110.9828 110.2252 109.4676 109.4157 109.8016 106.8584 113.4305 107.554 108.6707 109.2567 110.6605 107.027 121.1135 123.8349 115.0461 120.6562 124.9531 114.3678 113.06 113.0794 113.1091 112.5923 107.2024 111.8829 108.5879 109.8041 106.5008 112.6431 107.1863 111.8942 108.5678 109.7833 106.4914 112.5526 107.2059 111.896 108.5978 109.8272 106.492 119.7384 122.0595 118.1957 121.8813 118.9225 119.1884 120.6349 119.6937 119.6707 117.5776 123.3417 119.0519 120.5882 119.5917 119.8149 119.6339 119.6071 120.7574 119.6948 122.1175 118.1825 121.9147 118.9382 119.1385 120.6263 119.7061 119.6667 117.4903 123.4457 119.0303 120.6065 119.579 119.8087 119.6245 119.6457 120.7279 119.6718 122.1424 118.1812 121.9001 118.9718 119.1194 120.6343 119.7072 119.6577 117.4842 123.428 119.0551 120.5998 119.5778 119.8166 119.6134 119.6228 120.7619 110.563 110.5876 110.5371 116.2979 110.5182 107.5614 108.5434 107.6339 105.7332 116.3416 110.4856 107.5507 108.5676 107.5917 105.7475 116.2774 110.4954 107.5773 108.5771 107.604 105.7608 123.6512 117.6579 118.6456 120.91 120.1152 118.9709 120.9866 119.3873 119.619 122.0254 118.5043 119.4693 119.9315 119.9843 120.0842 120.0231 119.7387 120.2322 123.6232 117.6872 118.6474 120.9126 120.1071 118.9767 120.9854 119.3863 119.622 122.0491 118.4856 119.4643 119.9285 119.9943 120.0772 120.0294 119.7171 120.2479 123.5981 117.7081 118.649 120.9169 120.087 118.9924 120.9796 119.3894 119.624 122.0483 118.4966 119.4539 119.933 119.9815 120.0854 120.0336 119.7284 120.2321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 13 13 13 8 8 14 14 14 7 7 21 21 21 16 16 22 22 22 15 15 29 29 29 24 24 30 30 30 23 23 2 2 2 12 12 12 33 33 33 2 2 2 8 8 8 33 33 33 1 1 1 7 7 7 32 32 32 8 8 8 31 31 31 40 40 40 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 41 41 2 2 42 42 4 4 4 20 20 20 45 45 45 4 4 4 16 16 16 45 45 45 3 3 3 15 15 15 44 44 44 16 16 16 43 43 43 52 52 52 17 17 17 46 46 46 47 47 47 18 18 18 48 48 48 49 49 49 3 3 53 53 4 4 54 54 6 6 6 28 28 28 57 57 57 6 6 6 24 24 24 57 57 57 5 5 5 23 23 23 56 56 56 24 24 24 55 55 55 64 64 64 25 25 25 58 58 58 59 59 59 26 26 26 60 60 60 61 61 61 5 5 65 65 6 6 66 66 69 69 69 70 70 70 68 68 68 70 70 70 68 68 68 69 69 69 67 67 89 89 90 90 67 67 91 91 92 92 67 67 93 93 94 94 69 69 73 73 69 69 72 72 71 71 95 95 71 71 96 96 30 30 72 72 73 73 97 97 68 68 79 79 68 68 78 78 77 77 99 99 77 77 100 100 13 13 78 78 79 79 101 101 70 70 85 85 70 70 84 84 83 83 103 103 83 83 104 104 21 21 84 84 85 85 105 105 109 109 109 110 110 110 108 108 108 110 110 110 108 108 108 109 109 109 107 107 129 129 130 130 107 107 131 131 132 132 107 107 133 133 134 134 109 109 113 113 109 109 112 112 111 111 135 135 111 111 136 136 29 29 112 112 113 113 137 137 108 108 119 119 108 108 118 118 117 117 139 139 117 117 140 140 22 22 118 118 119 119 141 141 110 110 125 125 110 110 124 124 123 123 143 143 123 123 144 144 14 14 124 124 125 125 145 145 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 71 71 71 71 71 72 72 72 72 73 73 73 73 74 74 74 74 75 75 75 75 77 77 77 77 77 77 77 77 78 78 78 78 79 79 79 79 80 80 80 80 81 81 81 81 83 83 83 83 83 83 83 83 84 84 84 84 85 85 85 85 86 86 86 86 87 87 87 87 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 108 108 108 108 108 108 109 109 109 109 109 109 110 110 110 110 110 110 111 111 111 111 111 111 111 111 112 112 112 112 113 113 113 113 114 114 114 114 115 115 115 115 117 117 117 117 117 117 117 117 118 118 118 118 119 119 119 119 120 120 120 120 121 121 121 121 123 123 123 123 123 123 123 123 124 124 124 124 125 125 125 125 126 126 126 126 127 127 127 127 8 8 8 13 13 7 7 7 14 14 16 16 16 21 21 15 15 15 22 22 24 24 24 29 29 23 23 23 30 30 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 80 80 80 80 126 126 126 126 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 86 86 86 86 120 120 120 120 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 114 114 114 114 74 74 74 74 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 77 77 77 77 77 77 71 71 71 71 71 71 83 83 83 83 83 83 72 72 72 72 73 73 73 73 74 74 74 74 75 75 75 75 76 76 76 76 76 76 76 76 78 78 78 78 79 79 79 79 80 80 80 80 81 81 81 81 82 82 82 82 82 82 82 82 84 84 84 84 85 85 85 85 86 86 86 86 87 87 87 87 88 88 88 88 88 88 88 88 108 108 108 108 108 108 109 109 109 109 109 109 110 110 110 110 110 110 117 117 117 117 117 117 111 111 111 111 111 111 123 123 123 123 123 123 112 112 112 112 113 113 113 113 114 114 114 114 115 115 115 115 116 116 116 116 116 116 116 116 118 118 118 118 119 119 119 119 120 120 120 120 121 121 121 121 122 122 122 122 122 122 122 122 124 124 124 124 125 125 125 125 126 126 126 126 127 127 127 127 128 128 128 128 128 128 128 128 7 9 32 41 80 8 12 33 42 126 15 17 44 53 86 16 20 45 54 120 23 25 56 65 114 24 28 57 66 74 1 9 32 1 9 32 1 9 32 11 38 39 11 38 39 11 38 39 10 31 40 10 31 40 10 31 40 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 7 38 39 7 38 39 7 38 39 78 82 78 82 124 128 124 128 3 17 44 3 17 44 3 17 44 19 50 51 19 50 51 19 50 51 18 43 52 18 43 52 18 43 52 19 46 47 19 46 47 19 46 47 20 48 49 20 48 49 20 48 49 15 50 51 15 50 51 15 50 51 84 88 84 88 118 122 118 122 5 25 56 5 25 56 5 25 56 27 62 63 27 62 63 27 62 63 26 55 64 26 55 64 26 55 64 27 58 59 27 58 59 27 58 59 28 60 61 28 60 61 28 60 61 23 62 63 23 62 63 23 62 63 112 116 112 116 72 76 72 76 77 89 90 77 89 90 71 91 92 71 91 92 83 93 94 83 93 94 78 79 78 79 78 79 72 73 72 73 72 73 84 85 84 85 84 85 74 95 74 95 75 96 75 96 30 76 30 76 76 97 76 97 75 98 75 98 74 98 74 98 80 99 80 99 81 100 81 100 13 82 13 82 82 101 82 101 81 102 81 102 80 102 80 102 86 103 86 103 87 104 87 104 21 88 21 88 88 105 88 105 87 106 87 106 86 106 86 106 117 129 130 117 129 130 111 131 132 111 131 132 123 133 134 123 133 134 118 119 118 119 118 119 112 113 112 113 112 113 124 125 124 125 124 125 114 135 114 135 115 136 115 136 29 116 29 116 116 137 116 137 115 138 115 138 114 138 114 138 120 139 120 139 121 140 121 140 22 122 22 122 122 141 122 141 121 142 121 142 120 142 120 142 126 143 126 143 127 144 127 144 14 128 14 128 128 145 128 145 127 146 127 146 126 146 126 146 124.5504 -112.4411 6.5949 -2.0275 175.9599 133.4821 -104.0231 15.7761 1.2235 -179.5918 124.005 -112.9276 6.1295 -1.8908 176.1502 133.3958 -104.0284 15.7348 1.2206 -179.594 134.0076 -103.4168 16.3126 1.155 -179.7426 123.2723 -113.702 5.3946 -1.817 176.3399 -165.6605 72.193 -46.0507 72.507 -49.6395 -167.8831 -46.5788 -168.7253 73.0311 -67.9058 171.1777 55.7039 52.1109 -68.8055 175.7206 171.1095 50.1931 -65.2808 -69.9255 53.625 169.1597 52.1914 175.742 -68.7233 169.9201 -66.5294 49.0053 -55.1541 66.0033 -177.0051 -177.6071 -56.4497 60.5419 64.7071 -174.1355 -57.1439 55.2595 176.729 -65.9825 -66.0758 55.3937 172.6822 176.6394 -61.8911 55.3974 -54.8548 65.0411 -177.3178 -176.8138 -56.9179 60.7232 66.183 -173.9211 -56.28 -174.6768 3.1887 3.4217 -178.7127 17.2763 -163.119 -163.494 16.1107 -165.3417 72.4683 -45.7962 72.7538 -49.4363 -167.7007 -46.343 -168.533 73.2026 -68.0643 171.0206 55.5517 52.012 -68.9031 175.628 171.0222 50.1071 -65.3618 -70.1017 53.4483 168.9649 52.0077 175.5577 -68.9256 169.7345 -66.7155 48.8011 -55.1109 66.0573 -176.9629 -177.5613 -56.3931 60.5867 64.8141 -174.0177 -57.0379 55.3318 176.7915 -65.9062 -66.0239 55.4358 172.7381 176.707 -61.8333 55.469 -54.8944 65.0224 -177.3556 -176.8407 -56.9239 60.6981 66.1525 -173.9306 -56.3086 -174.462 3.4386 3.688 -178.4114 17.2808 -163.0896 -163.4891 16.1404 -165.4289 72.6691 -46.379 72.4361 -49.466 -168.5141 -45.8896 -167.7917 73.1602 -69.9968 169.0669 53.5309 52.0288 -68.9075 175.5565 169.8138 48.8775 -66.6584 -68.0985 55.5187 170.9771 52.0147 175.6319 -68.9097 170.9898 -65.393 50.0655 -54.8768 66.175 -176.8238 -177.3343 -56.2825 60.7187 65.0403 -173.9079 -56.9066 55.3163 176.6971 -66.0423 -65.928 55.4528 172.7134 176.7786 -61.8406 55.42 -55.1059 64.8667 -177.5377 -176.9607 -56.9881 60.6075 66.0564 -173.971 -56.3754 17.8808 -162.4873 -162.9674 16.6645 -174.9358 3.0899 3.3236 -178.6507 75.6945 -164.9487 -48.5404 -154.1338 -34.777 81.6313 -154.089 -34.7376 81.6559 75.7544 -164.8943 -48.5008 75.739 -164.9132 -48.5061 -154.1141 -34.7663 81.6408 49.6205 -131.2193 -68.9276 110.2327 174.994 -5.8457 49.2907 -131.6417 -69.2551 109.8126 174.7006 -6.2318 49.4726 -131.3311 -69.0621 110.1342 174.8517 -5.9519 -179.7704 -0.7961 1.1262 -179.8996 -179.2186 1.0831 -0.1371 -179.8355 176.9165 -1.1968 -2.0551 179.8316 -0.7675 -179.9368 178.9309 -0.2384 -177.7331 1.8034 0.265 179.8016 0.6977 -178.8334 179.8651 0.334 -179.6342 -0.7158 1.1727 -179.9089 -179.3197 1.0319 -0.1473 -179.7957 176.722 -1.2412 -2.1943 179.8425 -0.795 -179.9214 178.8536 -0.2728 -177.5642 1.9331 0.2702 179.7676 0.7274 -178.7644 179.8518 0.36 -179.5658 -0.651 1.2061 -179.879 -179.3594 0.9754 -0.1516 -179.8167 176.7232 -1.2725 -2.1901 179.8142 -0.8221 -179.9422 178.8432 -0.2769 -177.5998 1.9164 0.2696 179.7858 0.7569 -178.7537 179.8749 0.3643 164.335 -71.3522 43.6163 -72.9024 51.4105 166.3789 -73.2052 51.1476 166.11 164.0027 -71.6445 43.318 164.1065 -71.5702 43.4281 -73.1157 51.2076 166.2058 -13.1915 169.2057 -138.5117 43.8855 107.4884 -70.1144 -12.8619 169.6225 -138.1919 44.2925 107.801 -69.7147 -13.3063 169.166 -138.6085 43.8638 107.3579 -70.1698 -177.1023 2.1675 0.3903 179.6601 176.2252 -2.8065 -1.4184 179.5499 -179.0911 1.2805 1.6309 -177.9976 0.7568 -179.1673 179.7863 -0.1378 178.4063 -0.7061 -1.9522 178.9355 0.9501 -179.942 -179.1259 -0.018 -177.2446 2.0685 0.3365 179.6496 176.3528 -2.7307 -1.3726 179.5438 -179.0863 1.2877 1.593 -178.033 0.7659 -179.1956 179.8473 -0.1142 178.457 -0.6905 -1.9037 178.9489 0.8935 -179.9636 -179.145 -0.0021 -177.1437 2.1465 0.3622 179.6523 176.2375 -2.7963 -1.416 179.5503 -179.0968 1.3022 1.6054 -177.9956 0.7863 -179.1605 179.8179 -0.129 178.4432 -0.6778 -1.9416 178.9374 0.9144 -179.969 -179.1388 -0.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 146 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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= 1550 RedAO= T EigKep= 1.02D-06 NBF= 1550 NBsUse= 1531 1.00D-06 EigRej= 9.74D-07 NBFU= 1531 Berny optimization. local minimum Step number 1 out of a maximum of 876 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00433 0.00433 0.00433 0.00436 0.00459 0.00461 0.00544 0.00545 0.00545 0.00594 0.00594 0.00607 0.00626 0.00627 0.00708 0.00864 0.00873 0.00874 0.00973 0.00973 0.01002 0.01085 0.01088 0.01102 0.01154 0.01180 0.01181 0.01318 0.01318 0.01340 0.01468 0.01468 0.01481 0.01537 0.01650 0.01651 0.01758 0.01758 0.01764 0.01768 0.01784 0.01785 0.01798 0.01818 0.01819 0.01890 0.01893 0.01894 0.01951 0.01952 0.01957 0.01973 0.01982 0.01983 0.02042 0.02042 0.02045 0.02056 0.02061 0.02061 0.02062 0.02062 0.02062 0.02063 0.02069 0.02069 0.02069 0.02070 0.02070 0.02071 0.02077 0.02077 0.02086 0.02088 0.02088 0.02090 0.02094 0.02094 0.02094 0.02109 0.02109 0.02112 0.02126 0.02127 0.02127 0.02141 0.02141 0.02143 0.02143 0.02144 0.02357 0.02521 0.02523 0.02557 0.02803 0.03144 0.03406 0.03413 0.03535 0.03547 0.03549 0.04059 0.04061 0.04061 0.04076 0.04108 0.04110 0.04247 0.04277 0.04280 0.04453 0.04455 0.04479 0.04649 0.04650 0.04666 0.04667 0.04699 0.04709 0.04798 0.04798 0.04798 0.04836 0.04839 0.05219 0.05339 0.05339 0.05425 0.05594 0.05596 0.05625 0.05775 0.05796 0.05799 0.06016 0.06019 0.06185 0.06223 0.06273 0.06279 0.06456 0.06459 0.06805 0.06809 0.06813 0.06847 0.06958 0.06959 0.07119 0.07503 0.07508 0.08013 0.08014 0.08015 0.08019 0.08020 0.08022 0.08196 0.08351 0.08353 0.08390 0.08393 0.08394 0.08405 0.08503 0.08504 0.08827 0.09003 0.09010 0.09240 0.09986 0.09994 0.10002 0.10563 0.10567 0.10574 0.10903 0.10906 0.11685 0.12046 0.12046 0.12047 0.12260 0.13002 0.13005 0.13055 0.13521 0.13524 0.14488 0.14492 0.15136 0.15374 0.15379 0.15996 0.15997 0.15997 0.15997 0.15997 0.15998 0.15998 0.15998 0.15998 0.15998 0.15998 0.15998 0.15998 0.15998 0.15998 0.15999 0.15999 0.15999 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16685 0.16837 0.16839 0.16898 0.17251 0.17253 0.17970 0.17977 0.18138 0.19001 0.19007 0.20890 0.21208 0.21209 0.21704 0.21828 0.21838 0.21997 0.21998 0.21998 0.22000 0.22000 0.22001 0.22733 0.22734 0.22892 0.23059 0.23153 0.23154 0.23379 0.23381 0.23428 0.23446 0.23460 0.23460 0.23474 0.23474 0.23508 0.23515 0.23563 0.23564 0.23876 0.23881 0.24012 0.24635 0.24934 0.24937 0.24987 0.24987 0.24989 0.24997 0.24999 0.24999 0.26304 0.26316 0.26359 0.27089 0.27092 0.27102 0.27188 0.27193 0.27195 0.28380 0.28384 0.28397 0.28588 0.28590 0.28592 0.28621 0.28621 0.28624 0.30101 0.30110 0.30119 0.30290 0.30294 0.30303 0.32793 0.32798 0.32800 0.33057 0.33059 0.33065 0.33351 0.33355 0.33357 0.33359 0.33360 0.33366 0.33366 0.33384 0.33389 0.33406 0.33407 0.33414 0.33814 0.33818 0.33821 0.33855 0.33855 0.33857 0.33858 0.33858 0.33859 0.33875 0.33875 0.33875 0.33882 0.33885 0.33889 0.33900 0.33901 0.33901 0.33918 0.33919 0.33922 0.34008 0.34013 0.34025 0.34078 0.34081 0.34087 0.34182 0.34182 0.34186 0.34652 0.34668 0.34915 0.34962 0.34962 0.34964 0.34999 0.35001 0.35003 0.35027 0.35034 0.35037 0.35073 0.35090 0.35112 0.35113 0.35113 0.35125 0.35129 0.35130 0.35177 0.35201 0.35211 0.35211 0.35264 0.35265 0.35268 0.35401 0.35407 0.35409 0.35815 0.35821 0.35840 0.35940 0.35954 0.35960 0.36304 0.36306 0.36481 0.36542 0.36543 0.36571 0.40552 0.40554 0.40610 0.40827 0.40830 0.40835 0.41341 0.41356 0.41359 0.41447 0.41459 0.41465 0.44659 0.44662 0.44669 0.44773 0.44777 0.44819 0.44981 0.44985 0.44992 0.45115 0.45121 0.45133 0.45493 0.45501 0.45524 0.46036 0.46038 0.46118 0.46159 0.46160 0.46184 0.46415 0.46421 0.46447 0.73718 0.73732 0.73891 0.74083 0.74108 0.74113 Linear search 1 2 0.00039399 0.00000004 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 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 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-3.12576 0.02233 0.02844 -3.10665 0.01323 -3.12704 3.13789 -0.00238 3.11380 -0.01232 -0.03407 3.12300 0.01657 -3.14057 -3.12634 -0.00031 -3.09347 0.03611 0.00587 3.13544 3.07790 -0.04769 -0.02396 3.13364 -3.12562 0.02248 0.02786 -3.10722 0.01338 -3.12754 3.13893 -0.00199 3.11465 -0.01207 -0.03322 3.12324 0.01558 -3.14096 -3.12668 -0.00005 -3.09173 0.03743 0.00635 3.13551 3.07592 -0.04881 -0.02473 3.13373 -3.12589 0.02271 0.02801 -3.10659 0.01373 -3.12692 3.13842 -0.00223 3.11446 -0.01181 -0.03388 3.12303 0.01596 -3.14103 -3.12657 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001629 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.543381e-08 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 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 67 67 67 68 68 68 69 69 69 70 70 70 71 71 72 72 73 73 74 75 75 76 77 77 78 78 79 79 80 81 81 82 83 83 84 84 85 85 86 87 87 88 107 107 107 108 108 108 109 109 109 110 110 110 111 111 112 112 113 113 114 115 115 116 117 117 118 118 119 119 120 121 121 122 123 123 124 124 125 125 126 127 127 128 8 13 7 14 16 21 15 22 24 29 23 30 8 12 33 9 32 10 31 40 11 34 35 12 36 37 38 39 41 80 42 126 16 20 45 17 44 18 43 52 19 46 47 20 48 49 50 51 53 86 54 120 24 28 57 25 56 26 55 64 27 58 59 28 60 61 62 63 65 114 66 74 68 69 70 77 89 90 71 91 92 83 93 94 72 73 74 95 75 96 76 76 97 98 78 79 80 99 81 100 82 82 101 102 84 85 86 103 87 104 88 88 105 106 108 109 110 117 129 130 111 131 132 123 133 134 112 113 114 135 115 136 116 116 137 138 118 119 120 139 121 140 122 122 141 142 124 125 126 143 127 144 128 128 145 146 1.4631 1.2769 1.4637 1.2762 1.4631 1.2769 1.4637 1.2763 1.4638 1.2762 1.4631 1.2769 1.5551 1.5444 1.103 1.5448 1.1029 1.5356 1.0978 1.0969 1.5357 1.0988 1.0983 1.5355 1.0984 1.0984 1.0981 1.098 1.1025 1.4749 1.1029 1.4769 1.5552 1.5443 1.103 1.5448 1.1029 1.5356 1.0979 1.097 1.5357 1.0988 1.0983 1.5355 1.0984 1.0984 1.0982 1.098 1.1024 1.4746 1.1027 1.4766 1.5554 1.5448 1.1029 1.5445 1.103 1.5355 1.098 1.0982 1.5358 1.0984 1.0984 1.5357 1.0983 1.0987 1.0971 1.0979 1.1027 1.4768 1.1025 1.4748 1.4688 1.4686 1.4688 1.5203 1.0964 1.1057 1.5204 1.0964 1.1057 1.5203 1.0964 1.1057 1.4015 1.3992 1.4015 1.0867 1.4041 1.0884 1.4079 1.3926 1.0874 1.0861 1.4014 1.3992 1.4015 1.0866 1.4042 1.0884 1.4079 1.3926 1.0874 1.0861 1.4014 1.3992 1.4014 1.0866 1.4042 1.0884 1.4078 1.3926 1.0874 1.0861 1.4677 1.4677 1.4679 1.5223 1.1082 1.0955 1.5223 1.1081 1.0955 1.5224 1.1081 1.0955 1.3965 1.4076 1.4088 1.085 1.3946 1.0887 1.4028 1.3973 1.0873 1.0881 1.3965 1.4075 1.4087 1.0849 1.3946 1.0887 1.4027 1.3973 1.0873 1.0882 1.3965 1.4076 1.4089 1.0849 1.3946 1.0887 1.4028 1.3973 1.0873 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 8 7 16 15 24 23 2 2 2 8 8 12 1 1 1 7 7 9 8 8 8 10 10 31 9 9 9 11 11 34 10 10 10 12 12 36 7 7 7 11 11 38 1 1 41 2 2 42 4 4 4 16 16 20 3 3 3 15 15 17 16 16 16 18 18 43 17 17 17 19 19 46 18 18 18 20 20 48 15 15 15 19 19 50 3 3 53 4 4 54 6 6 6 24 24 28 5 5 5 23 23 25 24 24 24 26 26 55 25 25 25 27 27 58 26 26 26 28 28 60 23 23 23 27 27 62 5 5 65 6 6 66 68 68 69 67 67 67 77 77 89 67 67 67 71 71 91 67 67 67 83 83 93 69 69 72 71 71 74 71 71 75 30 30 72 73 73 76 74 74 75 68 68 78 77 77 80 77 77 81 13 13 78 79 79 82 80 80 81 70 70 84 83 83 86 83 83 87 21 21 84 85 85 88 86 86 87 108 108 109 107 107 107 117 117 129 107 107 107 111 111 131 107 107 107 123 123 133 109 109 112 111 111 114 111 111 115 29 29 112 113 113 116 114 114 115 108 108 118 117 117 120 117 117 121 22 22 118 119 119 122 120 120 121 110 110 124 123 123 126 123 123 127 14 14 124 125 125 128 126 126 127 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 78 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 88 107 107 107 108 108 108 108 108 108 109 109 109 109 109 109 110 110 110 110 110 110 111 111 111 112 112 112 113 113 113 114 114 114 115 115 115 116 116 116 117 117 117 118 118 118 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 124 124 124 125 125 125 126 126 126 127 127 127 128 128 128 13 14 21 22 29 30 8 12 33 12 33 33 7 9 32 9 32 32 10 31 40 31 40 40 11 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 41 80 80 42 126 126 16 20 45 20 45 45 15 17 44 17 44 44 18 43 52 43 52 52 19 46 47 46 47 47 20 48 49 48 49 49 19 50 51 50 51 51 53 86 86 54 120 120 24 28 57 28 57 57 23 25 56 25 56 56 26 55 64 55 64 64 27 58 59 58 59 59 28 60 61 60 61 61 27 62 63 62 63 63 65 114 114 66 74 74 69 70 70 77 89 90 89 90 90 71 91 92 91 92 92 83 93 94 93 94 94 72 73 73 74 95 95 75 96 96 72 76 76 76 97 97 75 98 98 78 79 79 80 99 99 81 100 100 78 82 82 82 101 101 81 102 102 84 85 85 86 103 103 87 104 104 84 88 88 88 105 105 87 106 106 109 110 110 117 129 130 129 130 130 111 131 132 131 132 132 123 133 134 133 134 134 112 113 113 114 135 135 115 136 136 112 116 116 116 137 137 115 138 138 118 119 119 120 139 139 121 140 140 118 122 122 122 141 141 121 142 142 124 125 125 126 143 143 127 144 144 124 128 128 128 145 145 127 146 146 116.7641 117.846 116.7697 117.7178 117.7784 116.8731 107.6192 110.7454 110.2533 111.8147 108.1161 108.2635 109.9094 109.9606 110.0074 111.419 107.3168 108.172 113.4218 108.6829 107.4445 110.6759 109.3043 107.0696 110.9637 109.7851 109.4236 109.4824 110.228 106.8697 110.9356 110.3047 109.4143 109.4685 109.7611 106.8691 113.3365 107.512 108.686 109.311 110.7657 106.9862 120.579 125.0712 114.3225 121.1284 123.827 115.0401 107.6244 110.777 110.1848 111.8617 108.1076 108.254 109.8542 109.9939 109.9958 111.4776 107.2843 108.1783 113.4466 108.6713 107.4964 110.6688 109.2781 107.0361 110.9665 109.8004 109.4168 109.4814 110.2309 106.8559 110.9205 110.3014 109.432 109.4705 109.7563 106.8733 113.3458 107.5332 108.6764 109.2935 110.7711 106.9766 120.6175 125.0414 114.3153 121.087 123.8726 115.0359 109.7914 109.9811 110.0063 111.4846 107.312 108.2115 107.6724 110.7569 110.2083 111.8463 108.1018 108.225 113.3441 108.672 107.5284 110.7755 109.3044 106.9718 110.9275 109.7581 109.4706 109.4313 110.2982 106.868 110.9828 110.2252 109.4676 109.4157 109.8016 106.8584 113.4305 107.554 108.6707 109.2567 110.6605 107.027 121.1135 123.8349 115.0461 120.6562 124.9531 114.3678 113.06 113.0794 113.1091 112.5923 107.2024 111.8829 108.5879 109.8041 106.5008 112.6431 107.1863 111.8942 108.5678 109.7833 106.4914 112.5526 107.2059 111.896 108.5978 109.8272 106.492 119.7384 122.0595 118.1957 121.8813 118.9225 119.1884 120.6349 119.6937 119.6707 117.5776 123.3417 119.0519 120.5882 119.5917 119.8149 119.6339 119.6071 120.7574 119.6948 122.1175 118.1825 121.9147 118.9382 119.1385 120.6263 119.7061 119.6667 117.4903 123.4457 119.0303 120.6065 119.579 119.8087 119.6245 119.6457 120.7279 119.6718 122.1424 118.1812 121.9001 118.9718 119.1194 120.6343 119.7072 119.6577 117.4842 123.428 119.0551 120.5998 119.5778 119.8166 119.6134 119.6228 120.7619 110.563 110.5876 110.5371 116.2979 110.5182 107.5614 108.5434 107.6339 105.7332 116.3416 110.4856 107.5507 108.5676 107.5917 105.7475 116.2774 110.4954 107.5773 108.5771 107.604 105.7608 123.6512 117.6579 118.6456 120.91 120.1152 118.9709 120.9866 119.3873 119.619 122.0254 118.5043 119.4693 119.9315 119.9843 120.0842 120.0231 119.7387 120.2322 123.6232 117.6872 118.6474 120.9126 120.1071 118.9767 120.9854 119.3863 119.622 122.0491 118.4856 119.4643 119.9285 119.9943 120.0772 120.0294 119.7171 120.2479 123.5981 117.7081 118.649 120.9169 120.087 118.9924 120.9796 119.3894 119.624 122.0483 118.4966 119.4539 119.933 119.9815 120.0854 120.0336 119.7284 120.2321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 13 13 13 8 8 14 14 14 7 7 21 21 21 16 16 22 22 22 15 15 29 29 29 24 24 30 30 30 23 23 2 2 2 12 12 12 33 33 33 2 2 2 8 8 8 33 33 33 1 1 1 7 7 7 32 32 32 8 8 8 31 31 31 40 40 40 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 41 41 2 2 42 42 4 4 4 20 20 20 45 45 45 4 4 4 16 16 16 45 45 45 3 3 3 15 15 15 44 44 44 16 16 16 43 43 43 52 52 52 17 17 17 46 46 46 47 47 47 18 18 18 48 48 48 49 49 49 3 3 53 53 4 4 54 54 6 6 6 28 28 28 57 57 57 6 6 6 24 24 24 57 57 57 5 5 5 23 23 23 56 56 56 24 24 24 55 55 55 64 64 64 25 25 25 58 58 58 59 59 59 26 26 26 60 60 60 61 61 61 5 5 65 65 6 6 66 66 69 69 69 70 70 70 68 68 68 70 70 70 68 68 68 69 69 69 67 67 89 89 90 90 67 67 91 91 92 92 67 67 93 93 94 94 69 69 73 73 69 69 72 72 71 71 95 95 71 71 96 96 30 30 72 72 73 73 97 97 68 68 79 79 68 68 78 78 77 77 99 99 77 77 100 100 13 13 78 78 79 79 101 101 70 70 85 85 70 70 84 84 83 83 103 103 83 83 104 104 21 21 84 84 85 85 105 105 109 109 109 110 110 110 108 108 108 110 110 110 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67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 71 71 71 71 71 72 72 72 72 73 73 73 73 74 74 74 74 75 75 75 75 77 77 77 77 77 77 77 77 78 78 78 78 79 79 79 79 80 80 80 80 81 81 81 81 83 83 83 83 83 83 83 83 84 84 84 84 85 85 85 85 86 86 86 86 87 87 87 87 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 108 108 108 108 108 108 109 109 109 109 109 109 110 110 110 110 110 110 111 111 111 111 111 111 111 111 112 112 112 112 113 113 113 113 114 114 114 114 115 115 115 115 117 117 117 117 117 117 117 117 118 118 118 118 119 119 119 119 120 120 120 120 121 121 121 121 123 123 123 123 123 123 123 123 124 124 124 124 125 125 125 125 126 126 126 126 127 127 127 8 8 8 13 13 7 7 7 14 14 16 16 16 21 21 15 15 15 22 22 24 24 24 29 29 23 23 23 30 30 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 80 80 80 80 126 126 126 126 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 86 86 86 86 120 120 120 120 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 114 114 114 114 74 74 74 74 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 77 77 77 77 77 77 71 71 71 71 71 71 83 83 83 83 83 83 72 72 72 72 73 73 73 73 74 74 74 74 75 75 75 75 76 76 76 76 76 76 76 76 78 78 78 78 79 79 79 79 80 80 80 80 81 81 81 81 82 82 82 82 82 82 82 82 84 84 84 84 85 85 85 85 86 86 86 86 87 87 87 87 88 88 88 88 88 88 88 88 108 108 108 108 108 108 109 109 109 109 109 109 110 110 110 110 110 110 117 117 117 117 117 117 111 111 111 111 111 111 123 123 123 123 123 123 112 112 112 112 113 113 113 113 114 114 114 114 115 115 115 115 116 116 116 116 116 116 116 116 118 118 118 118 119 119 119 119 120 120 120 120 121 121 121 121 122 122 122 122 122 122 122 122 124 124 124 124 125 125 125 125 126 126 126 126 127 127 127 127 128 128 128 128 128 128 128 7 9 32 41 80 8 12 33 42 126 15 17 44 53 86 16 20 45 54 120 23 25 56 65 114 24 28 57 66 74 1 9 32 1 9 32 1 9 32 11 38 39 11 38 39 11 38 39 10 31 40 10 31 40 10 31 40 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 7 38 39 7 38 39 7 38 39 78 82 78 82 124 128 124 128 3 17 44 3 17 44 3 17 44 19 50 51 19 50 51 19 50 51 18 43 52 18 43 52 18 43 52 19 46 47 19 46 47 19 46 47 20 48 49 20 48 49 20 48 49 15 50 51 15 50 51 15 50 51 84 88 84 88 118 122 118 122 5 25 56 5 25 56 5 25 56 27 62 63 27 62 63 27 62 63 26 55 64 26 55 64 26 55 64 27 58 59 27 58 59 27 58 59 28 60 61 28 60 61 28 60 61 23 62 63 23 62 63 23 62 63 112 116 112 116 72 76 72 76 77 89 90 77 89 90 71 91 92 71 91 92 83 93 94 83 93 94 78 79 78 79 78 79 72 73 72 73 72 73 84 85 84 85 84 85 74 95 74 95 75 96 75 96 30 76 30 76 76 97 76 97 75 98 75 98 74 98 74 98 80 99 80 99 81 100 81 100 13 82 13 82 82 101 82 101 81 102 81 102 80 102 80 102 86 103 86 103 87 104 87 104 21 88 21 88 88 105 88 105 87 106 87 106 86 106 86 106 117 129 130 117 129 130 111 131 132 111 131 132 123 133 134 123 133 134 118 119 118 119 118 119 112 113 112 113 112 113 124 125 124 125 124 125 114 135 114 135 115 136 115 136 29 116 29 116 116 137 116 137 115 138 115 138 114 138 114 138 120 139 120 139 121 140 121 140 22 122 22 122 122 141 122 141 121 142 121 142 120 142 120 142 126 143 126 143 127 144 127 144 14 128 14 128 128 145 128 145 127 146 127 146 126 146 126 124.5504 -112.4411 6.5949 -2.0275 175.9599 133.4821 -104.0231 15.7761 1.2235 -179.5918 124.005 -112.9276 6.1295 -1.8908 176.1502 133.3958 -104.0284 15.7348 1.2206 -179.594 134.0076 -103.4168 16.3126 1.155 -179.7426 123.2723 -113.702 5.3946 -1.817 176.3399 -165.6605 72.193 -46.0507 72.507 -49.6395 -167.8831 -46.5788 -168.7253 73.0311 -67.9058 171.1777 55.7039 52.1109 -68.8055 175.7206 171.1095 50.1931 -65.2808 -69.9255 53.625 169.1597 52.1914 175.742 -68.7233 169.9201 -66.5294 49.0053 -55.1541 66.0033 -177.0051 -177.6071 -56.4497 60.5419 64.7071 -174.1355 -57.1439 55.2595 176.729 -65.9825 -66.0758 55.3937 172.6822 176.6394 -61.8911 55.3974 -54.8548 65.0411 -177.3178 -176.8138 -56.9179 60.7232 66.183 -173.9211 -56.28 -174.6768 3.1887 3.4217 -178.7127 17.2763 -163.119 -163.494 16.1107 -165.3417 72.4683 -45.7962 72.7538 -49.4363 -167.7007 -46.343 -168.533 73.2026 -68.0643 171.0206 55.5517 52.012 -68.9031 175.628 171.0222 50.1071 -65.3618 -70.1017 53.4483 168.9649 52.0077 175.5577 -68.9256 169.7345 -66.7155 48.8011 -55.1109 66.0573 -176.9629 -177.5613 -56.3931 60.5867 64.8141 -174.0177 -57.0379 55.3318 176.7915 -65.9062 -66.0239 55.4358 172.7381 176.707 -61.8333 55.469 -54.8944 65.0224 -177.3556 -176.8407 -56.9239 60.6981 66.1525 -173.9306 -56.3086 -174.462 3.4386 3.688 -178.4114 17.2808 -163.0896 -163.4891 16.1404 -165.4289 72.6691 -46.379 72.4361 -49.466 -168.5141 -45.8896 -167.7917 73.1602 -69.9968 169.0669 53.5309 52.0288 -68.9075 175.5565 169.8138 48.8775 -66.6584 -68.0985 55.5187 170.9771 52.0147 175.6319 -68.9097 170.9898 -65.393 50.0655 -54.8768 66.175 -176.8238 -177.3343 -56.2825 60.7187 65.0403 -173.9079 -56.9066 55.3163 176.6971 -66.0423 -65.928 55.4528 172.7134 176.7786 -61.8406 55.42 -55.1059 64.8667 -177.5377 -176.9607 -56.9881 60.6075 66.0564 -173.971 -56.3754 17.8808 -162.4873 -162.9674 16.6645 -174.9358 3.0899 3.3236 -178.6507 75.6945 -164.9487 -48.5404 -154.1338 -34.777 81.6313 -154.089 -34.7376 81.6559 75.7544 -164.8943 -48.5008 75.739 -164.9132 -48.5061 -154.1141 -34.7663 81.6408 49.6205 -131.2193 -68.9276 110.2327 174.994 -5.8457 49.2907 -131.6417 -69.2551 109.8126 174.7006 -6.2318 49.4726 -131.3311 -69.0621 110.1342 174.8517 -5.9519 -179.7704 -0.7961 1.1262 -179.8996 -179.2186 1.0831 -0.1371 -179.8355 176.9165 -1.1968 -2.0551 179.8316 -0.7675 -179.9368 178.9309 -0.2384 -177.7331 1.8034 0.265 179.8016 0.6977 -178.8334 179.8651 0.334 -179.6342 -0.7158 1.1727 -179.9089 -179.3197 1.0319 -0.1473 -179.7957 176.722 -1.2412 -2.1943 179.8425 -0.795 -179.9214 178.8536 -0.2728 -177.5642 1.9331 0.2702 179.7676 0.7274 -178.7644 179.8518 0.36 -179.5658 -0.651 1.2061 -179.879 -179.3594 0.9754 -0.1516 -179.8167 176.7232 -1.2725 -2.1901 179.8142 -0.8221 -179.9422 178.8432 -0.2769 -177.5998 1.9164 0.2696 179.7858 0.7569 -178.7537 179.8749 0.3643 164.335 -71.3522 43.6163 -72.9024 51.4105 166.3789 -73.2052 51.1476 166.11 164.0027 -71.6445 43.318 164.1065 -71.5702 43.4281 -73.1157 51.2076 166.2058 -13.1915 169.2057 -138.5117 43.8855 107.4884 -70.1144 -12.8619 169.6225 -138.1919 44.2925 107.801 -69.7147 -13.3063 169.166 -138.6085 43.8638 107.3579 -70.1698 -177.1023 2.1675 0.3903 179.6601 176.2252 -2.8065 -1.4184 179.5499 -179.0911 1.2805 1.6309 -177.9976 0.7568 -179.1673 179.7863 -0.1378 178.4063 -0.7061 -1.9522 178.9355 0.9501 -179.942 -179.1259 -0.018 -177.2446 2.0685 0.3365 179.6496 176.3528 -2.7307 -1.3726 179.5438 -179.0863 1.2877 1.593 -178.033 0.7659 -179.1956 179.8473 -0.1142 178.457 -0.6905 -1.9037 178.9489 0.8935 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.0340533 0.0199488 0.0199080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904.759800000001 AuxInfo=1/0/N:10,11,18,27,19,26,81,127,87,75,121,115,82,128,88,76,122,116,79,125,85,73,119,113,9,12,17,28,20,25,78,124,84,72,118,112,13,14,21,30,22,29,68,110,70,69,108,109,80,126,86,74,120,114,77,123,83,71,117,111,8,7,16,23,15,24,1,2,3,6,4,5,67,107/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,67.2,68.2,69.2,70.2,71.2,72.2/rA:146N2N2N2N2N2N2CCCCCCC3C3CCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s8;s9;s10;s7s11;s1;s2;s4;s3s15;s16;s17;s18;s15s19;s3;s4;s6;s5s23;s24;s25;s26;s23s27;s5;s6;s9;s8;s7;s10;s10;s11;s11;s12;s12;s9;s13;s14;s17;s16;s15;s18;s18;s19;s19;s20;s20;s17;s21;s22;s25;s24;s23;s26;s26;s27;s27;s28;s28;s25;s29;s30;;s67;s67;s67;s69;s71;s71;s30s72;s73;s74s75;s68;s77;s77;s13s78;s79;s80s81;s70;s83;s83;s21s84;s85;s86s87;s68;s68;s69;s69;s70;s70;s72;s73;s75;s76;s78;s79;s81;s82;s84;s85;s87;s88;;s107;s107;s107;s109;s111;s111;s29s112;s113;s114s115;s108;s117;s117;s22s118;s119;s120s121;s110;s123;s123;s14s124;s125;s126s127;s108;s108;s109;s109;s110;s110;s112;s113;s115;s116;s118;s119;s121;s122;s124;s125;s127;s128;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0340533 0.0199488 0.0199080 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= 1431 1412 1423 1431 1431 MxSgAt= 146 MxSgA2= 146. 1 Closed 1 1 1 -2995.04627954139 -2995.71236906262 -0.666089521226 -2996.44524221356 -0.732873150942 -2996.50653709763 -0.061294884072 -2996.53377234800 -0.027235250365 -2996.53518005641 -0.001407708414 -2996.53526005005 -0.000079993637 -2996.53526395987 -0.000003909823 -2996.53526438328 -0.000000423410 -2996.53526445535 -0.000000072067 -2996.53526445893 -0.000000003580 -2996.53526446017 -0.000000001246 -2996.53526446058 -0.000000000407 -2996.53526446117 -0.000000000589 -2996.53526446 14 2.967389649915e+03 -3.085202198655e+04 1.293331158586e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8585088992 LenY= 8582684942 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/share/sw/Gaussian/g16/l716.exe) PT35774.600S Sat Oct 22 14:27:49 2022 -14.32708 -14.32704 -14.32700 -10.23037 -10.23032 -10.23028 -10.22891 -10.22887 -10.22883 -10.21428 -10.21427 -10.21425 -10.21285 -10.21283 -10.21282 -10.20898 -10.20893 -10.20890 -10.20787 -10.20785 -10.20783 -10.20284 -10.20273 -10.20272 -10.20205 -10.20205 -10.20200 -10.20177 -10.20173 -10.20173 -10.20055 -10.20052 -10.20051 -10.19666 -10.19662 -10.19658 -10.19604 -10.19602 -10.19597 -10.19440 -10.19438 -10.19437 -10.19435 -10.19435 -10.19426 -10.19383 -10.19383 -10.19381 -10.19372 -10.19369 -10.19365 -10.19311 -10.19308 -10.19308 -10.18876 -10.18875 -10.18868 -10.17273 -10.17268 -10.17266 -10.17020 -10.17017 -10.17016 -10.16838 -10.16834 -10.16831 -10.16792 -10.16791 -10.16791 -0.93260 -0.93079 -0.93054 -0.93051 -0.92923 -0.91598 -0.91595 -0.91576 -0.86294 -0.86290 -0.85962 -0.85958 -0.85739 -0.85421 -0.81102 -0.81099 -0.80971 -0.78025 -0.78022 -0.77829 -0.77825 -0.76617 -0.76485 -0.76095 -0.76090 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AuxInfo=1/0/N:10,11,18,27,19,26,81,127,87,75,121,115,82,128,88,76,122,116,79,125,85,73,119,113,9,12,17,28,20,25,78,124,84,72,118,112,13,14,21,30,22,29,68,110,70,69,108,109,80,126,86,74,120,114,77,123,83,71,117,111,8,7,16,23,15,24,1,2,3,6,4,5,67,107/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,67.2,68.2,69.2,70.2,71.2,72.2/rA:146N2N2N2N2N2N2CCCCCCC3C3CCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s8;s9;s10;s7s11;s1;s2;s4;s3s15;s16;s17;s18;s15s19;s3;s4;s6;s5s23;s24;s25;s26;s23s27;s5;s6;s9;s8;s7;s10;s10;s11;s11;s12;s12;s9;s13;s14;s17;s16;s15;s18;s18;s19;s19;s20;s20;s17;s21;s22;s25;s24;s23;s26;s26;s27;s27;s28;s28;s25;s29;s30;;s67;s67;s67;s69;s71;s71;s30s72;s73;s74s75;s68;s77;s77;s13s78;s79;s80s81;s70;s83;s83;s21s84;s85;s86s87;s68;s68;s69;s69;s70;s70;s72;s73;s75;s76;s78;s79;s81;s82;s84;s85;s87;s88;;s107;s107;s107;s109;s111;s111;s29s112;s113;s114s115;s108;s117;s117;s22s118;s119;s120s121;s110;s123;s123;s14s124;s125;s126s127;s108;s108;s109;s109;s110;s110;s112;s113;s115;s116;s118;s119;s121;s122;s124;s125;s127;s128;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904.759800000001 AuxInfo=1/0/N:10,11,18,27,19,26,81,127,87,75,121,115,82,128,88,76,122,116,79,125,85,73,119,113,9,12,17,28,20,25,78,124,84,72,118,112,13,14,21,30,22,29,68,110,70,69,108,109,80,126,86,74,120,114,77,123,83,71,117,111,8,7,16,23,15,24,1,2,3,6,4,5,67,107/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,67.2,68.2,69.2,70.2,71.2,72.2/rA:146N2N2N2N2N2N2CCCCCCC3C3CCCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s8;s9;s10;s7s11;s1;s2;s4;s3s15;s16;s17;s18;s15s19;s3;s4;s6;s5s23;s24;s25;s26;s23s27;s5;s6;s9;s8;s7;s10;s10;s11;s11;s12;s12;s9;s13;s14;s17;s16;s15;s18;s18;s19;s19;s20;s20;s17;s21;s22;s25;s24;s23;s26;s26;s27;s27;s28;s28;s25;s29;s30;;s67;s67;s67;s69;s71;s71;s30s72;s73;s74s75;s68;s77;s77;s13s78;s79;s80s81;s70;s83;s83;s21s84;s85;s86s87;s68;s68;s69;s69;s70;s70;s72;s73;s75;s76;s78;s79;s81;s82;s84;s85;s87;s88;;s107;s107;s107;s109;s111;s111;s29s112;s113;s114s115;s108;s117;s117;s22s118;s119;s120s121;s110;s123;s123;s14s124;s125;s126s127;s108;s108;s109;s109;s110;s110;s112;s113;s115;s116;s118;s119;s121;s122;s124;s125;s127;s128;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; First fragment in Amendola Capsule 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 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "ATCC_B3LYP_6-31plGd_chloroformSMD_ener_opt_freq.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 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 67 67 67 68 68 68 69 69 69 70 70 70 71 71 72 72 73 73 74 75 75 76 77 77 78 78 79 79 80 81 81 82 83 83 84 84 85 85 86 87 87 88 107 107 107 108 108 108 109 109 109 110 110 110 111 111 112 112 113 113 114 115 115 116 117 117 118 118 119 119 120 121 121 122 123 123 124 124 125 125 126 127 127 128 8 13 7 14 16 21 15 22 24 29 23 30 8 12 33 9 32 10 31 40 11 34 35 12 36 37 38 39 41 80 42 126 16 20 45 17 44 18 43 52 19 46 47 20 48 49 50 51 53 86 54 120 24 28 57 25 56 26 55 64 27 58 59 28 60 61 62 63 65 114 66 74 68 69 70 77 89 90 71 91 92 83 93 94 72 73 74 95 75 96 76 76 97 98 78 79 80 99 81 100 82 82 101 102 84 85 86 103 87 104 88 88 105 106 108 109 110 117 129 130 111 131 132 123 133 134 112 113 114 135 115 136 116 116 137 138 118 119 120 139 121 140 122 122 141 142 124 125 126 143 127 144 128 128 145 146 1.4631 1.2769 1.4637 1.2762 1.4631 1.2769 1.4637 1.2763 1.4638 1.2762 1.4631 1.2769 1.5551 1.5444 1.103 1.5448 1.1029 1.5356 1.0978 1.0969 1.5357 1.0988 1.0983 1.5355 1.0984 1.0984 1.0981 1.098 1.1025 1.4749 1.1029 1.4769 1.5552 1.5443 1.103 1.5448 1.1029 1.5356 1.0979 1.097 1.5357 1.0988 1.0983 1.5355 1.0984 1.0984 1.0982 1.098 1.1024 1.4746 1.1027 1.4766 1.5554 1.5448 1.1029 1.5445 1.103 1.5355 1.098 1.0982 1.5358 1.0984 1.0984 1.5357 1.0983 1.0987 1.0971 1.0979 1.1027 1.4768 1.1025 1.4748 1.4688 1.4686 1.4688 1.5203 1.0964 1.1057 1.5204 1.0964 1.1057 1.5203 1.0964 1.1057 1.4015 1.3992 1.4015 1.0867 1.4041 1.0884 1.4079 1.3926 1.0874 1.0861 1.4014 1.3992 1.4015 1.0866 1.4042 1.0884 1.4079 1.3926 1.0874 1.0861 1.4014 1.3992 1.4014 1.0866 1.4042 1.0884 1.4078 1.3926 1.0874 1.0861 1.4677 1.4677 1.4679 1.5223 1.1082 1.0955 1.5223 1.1081 1.0955 1.5224 1.1081 1.0955 1.3965 1.4076 1.4088 1.085 1.3946 1.0887 1.4028 1.3973 1.0873 1.0881 1.3965 1.4075 1.4087 1.0849 1.3946 1.0887 1.4027 1.3973 1.0873 1.0882 1.3965 1.4076 1.4089 1.0849 1.3946 1.0887 1.4028 1.3973 1.0873 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 8 7 16 15 24 23 2 2 2 8 8 12 1 1 1 7 7 9 8 8 8 10 10 31 9 9 9 11 11 34 10 10 10 12 12 36 7 7 7 11 11 38 1 1 41 2 2 42 4 4 4 16 16 20 3 3 3 15 15 17 16 16 16 18 18 43 17 17 17 19 19 46 18 18 18 20 20 48 15 15 15 19 19 50 3 3 53 4 4 54 6 6 6 24 24 28 5 5 5 23 23 25 24 24 24 26 26 55 25 25 25 27 27 58 26 26 26 28 28 60 23 23 23 27 27 62 5 5 65 6 6 66 68 68 69 67 67 67 77 77 89 67 67 67 71 71 91 67 67 67 83 83 93 69 69 72 71 71 74 71 71 75 30 30 72 73 73 76 74 74 75 68 68 78 77 77 80 77 77 81 13 13 78 79 79 82 80 80 81 70 70 84 83 83 86 83 83 87 21 21 84 85 85 88 86 86 87 108 108 109 107 107 107 117 117 129 107 107 107 111 111 131 107 107 107 123 123 133 109 109 112 111 111 114 111 111 115 29 29 112 113 113 116 114 114 115 108 108 118 117 117 120 117 117 121 22 22 118 119 119 122 120 120 121 110 110 124 123 123 126 123 123 127 14 14 124 125 125 128 126 126 127 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 78 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 88 107 107 107 108 108 108 108 108 108 109 109 109 109 109 109 110 110 110 110 110 110 111 111 111 112 112 112 113 113 113 114 114 114 115 115 115 116 116 116 117 117 117 118 118 118 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 124 124 124 125 125 125 126 126 126 127 127 127 128 128 128 13 14 21 22 29 30 8 12 33 12 33 33 7 9 32 9 32 32 10 31 40 31 40 40 11 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 41 80 80 42 126 126 16 20 45 20 45 45 15 17 44 17 44 44 18 43 52 43 52 52 19 46 47 46 47 47 20 48 49 48 49 49 19 50 51 50 51 51 53 86 86 54 120 120 24 28 57 28 57 57 23 25 56 25 56 56 26 55 64 55 64 64 27 58 59 58 59 59 28 60 61 60 61 61 27 62 63 62 63 63 65 114 114 66 74 74 69 70 70 77 89 90 89 90 90 71 91 92 91 92 92 83 93 94 93 94 94 72 73 73 74 95 95 75 96 96 72 76 76 76 97 97 75 98 98 78 79 79 80 99 99 81 100 100 78 82 82 82 101 101 81 102 102 84 85 85 86 103 103 87 104 104 84 88 88 88 105 105 87 106 106 109 110 110 117 129 130 129 130 130 111 131 132 131 132 132 123 133 134 133 134 134 112 113 113 114 135 135 115 136 136 112 116 116 116 137 137 115 138 138 118 119 119 120 139 139 121 140 140 118 122 122 122 141 141 121 142 142 124 125 125 126 143 143 127 144 144 124 128 128 128 145 145 127 146 146 116.7641 117.846 116.7697 117.7178 117.7784 116.8731 107.6192 110.7454 110.2533 111.8147 108.1161 108.2635 109.9094 109.9606 110.0074 111.419 107.3168 108.172 113.4218 108.6829 107.4445 110.6759 109.3043 107.0696 110.9637 109.7851 109.4236 109.4824 110.228 106.8697 110.9356 110.3047 109.4143 109.4685 109.7611 106.8691 113.3365 107.512 108.686 109.311 110.7657 106.9862 120.579 125.0712 114.3225 121.1284 123.827 115.0401 107.6244 110.777 110.1848 111.8617 108.1076 108.254 109.8542 109.9939 109.9958 111.4776 107.2843 108.1783 113.4466 108.6713 107.4964 110.6688 109.2781 107.0361 110.9665 109.8004 109.4168 109.4814 110.2309 106.8559 110.9205 110.3014 109.432 109.4705 109.7563 106.8733 113.3458 107.5332 108.6764 109.2935 110.7711 106.9766 120.6175 125.0414 114.3153 121.087 123.8726 115.0359 109.7914 109.9811 110.0063 111.4846 107.312 108.2115 107.6724 110.7569 110.2083 111.8463 108.1018 108.225 113.3441 108.672 107.5284 110.7755 109.3044 106.9718 110.9275 109.7581 109.4706 109.4313 110.2982 106.868 110.9828 110.2252 109.4676 109.4157 109.8016 106.8584 113.4305 107.554 108.6707 109.2567 110.6605 107.027 121.1135 123.8349 115.0461 120.6562 124.9531 114.3678 113.06 113.0794 113.1091 112.5923 107.2024 111.8829 108.5879 109.8041 106.5008 112.6431 107.1863 111.8942 108.5678 109.7833 106.4914 112.5526 107.2059 111.896 108.5978 109.8272 106.492 119.7384 122.0595 118.1957 121.8813 118.9225 119.1884 120.6349 119.6937 119.6707 117.5776 123.3417 119.0519 120.5882 119.5917 119.8149 119.6339 119.6071 120.7574 119.6948 122.1175 118.1825 121.9147 118.9382 119.1385 120.6263 119.7061 119.6667 117.4903 123.4457 119.0303 120.6065 119.579 119.8087 119.6245 119.6457 120.7279 119.6718 122.1424 118.1812 121.9001 118.9718 119.1194 120.6343 119.7072 119.6577 117.4842 123.428 119.0551 120.5998 119.5778 119.8166 119.6134 119.6228 120.7619 110.563 110.5876 110.5371 116.2979 110.5182 107.5614 108.5434 107.6339 105.7332 116.3416 110.4856 107.5507 108.5676 107.5917 105.7475 116.2774 110.4954 107.5773 108.5771 107.604 105.7608 123.6512 117.6579 118.6456 120.91 120.1152 118.9709 120.9866 119.3873 119.619 122.0254 118.5043 119.4693 119.9315 119.9843 120.0842 120.0231 119.7387 120.2322 123.6232 117.6872 118.6474 120.9126 120.1071 118.9767 120.9854 119.3863 119.622 122.0491 118.4856 119.4643 119.9285 119.9943 120.0772 120.0294 119.7171 120.2479 123.5981 117.7081 118.649 120.9169 120.087 118.9924 120.9796 119.3894 119.624 122.0483 118.4966 119.4539 119.933 119.9815 120.0854 120.0336 119.7284 120.2321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 13 13 13 8 8 14 14 14 7 7 21 21 21 16 16 22 22 22 15 15 29 29 29 24 24 30 30 30 23 23 2 2 2 12 12 12 33 33 33 2 2 2 8 8 8 33 33 33 1 1 1 7 7 7 32 32 32 8 8 8 31 31 31 40 40 40 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 41 41 2 2 42 42 4 4 4 20 20 20 45 45 45 4 4 4 16 16 16 45 45 45 3 3 3 15 15 15 44 44 44 16 16 16 43 43 43 52 52 52 17 17 17 46 46 46 47 47 47 18 18 18 48 48 48 49 49 49 3 3 53 53 4 4 54 54 6 6 6 28 28 28 57 57 57 6 6 6 24 24 24 57 57 57 5 5 5 23 23 23 56 56 56 24 24 24 55 55 55 64 64 64 25 25 25 58 58 58 59 59 59 26 26 26 60 60 60 61 61 61 5 5 65 65 6 6 66 66 69 69 69 70 70 70 68 68 68 70 70 70 68 68 68 69 69 69 67 67 89 89 90 90 67 67 91 91 92 92 67 67 93 93 94 94 69 69 73 73 69 69 72 72 71 71 95 95 71 71 96 96 30 30 72 72 73 73 97 97 68 68 79 79 68 68 78 78 77 77 99 99 77 77 100 100 13 13 78 78 79 79 101 101 70 70 85 85 70 70 84 84 83 83 103 103 83 83 104 104 21 21 84 84 85 85 105 105 109 109 109 110 110 110 108 108 108 110 110 110 108 108 108 109 109 109 107 107 129 129 130 130 107 107 131 131 132 132 107 107 133 133 134 134 109 109 113 113 109 109 112 112 111 111 135 135 111 111 136 136 29 29 112 112 113 113 137 137 108 108 119 119 108 108 118 118 117 117 139 139 117 117 140 140 22 22 118 118 119 119 141 141 110 110 125 125 110 110 124 124 123 123 143 143 123 123 144 144 14 14 124 124 125 125 145 145 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 71 71 71 71 71 71 71 71 72 72 72 72 73 73 73 73 74 74 74 74 75 75 75 75 77 77 77 77 77 77 77 77 78 78 78 78 79 79 79 79 80 80 80 80 81 81 81 81 83 83 83 83 83 83 83 83 84 84 84 84 85 85 85 85 86 86 86 86 87 87 87 87 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 108 108 108 108 108 108 109 109 109 109 109 109 110 110 110 110 110 110 111 111 111 111 111 111 111 111 112 112 112 112 113 113 113 113 114 114 114 114 115 115 115 115 117 117 117 117 117 117 117 117 118 118 118 118 119 119 119 119 120 120 120 120 121 121 121 121 123 123 123 123 123 123 123 123 124 124 124 124 125 125 125 125 126 126 126 126 127 127 127 127 8 8 8 13 13 7 7 7 14 14 16 16 16 21 21 15 15 15 22 22 24 24 24 29 29 23 23 23 30 30 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 80 80 80 80 126 126 126 126 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 86 86 86 86 120 120 120 120 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 114 114 114 114 74 74 74 74 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 77 77 77 77 77 77 71 71 71 71 71 71 83 83 83 83 83 83 72 72 72 72 73 73 73 73 74 74 74 74 75 75 75 75 76 76 76 76 76 76 76 76 78 78 78 78 79 79 79 79 80 80 80 80 81 81 81 81 82 82 82 82 82 82 82 82 84 84 84 84 85 85 85 85 86 86 86 86 87 87 87 87 88 88 88 88 88 88 88 88 108 108 108 108 108 108 109 109 109 109 109 109 110 110 110 110 110 110 117 117 117 117 117 117 111 111 111 111 111 111 123 123 123 123 123 123 112 112 112 112 113 113 113 113 114 114 114 114 115 115 115 115 116 116 116 116 116 116 116 116 118 118 118 118 119 119 119 119 120 120 120 120 121 121 121 121 122 122 122 122 122 122 122 122 124 124 124 124 125 125 125 125 126 126 126 126 127 127 127 127 128 128 128 128 128 128 128 128 7 9 32 41 80 8 12 33 42 126 15 17 44 53 86 16 20 45 54 120 23 25 56 65 114 24 28 57 66 74 1 9 32 1 9 32 1 9 32 11 38 39 11 38 39 11 38 39 10 31 40 10 31 40 10 31 40 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 7 38 39 7 38 39 7 38 39 78 82 78 82 124 128 124 128 3 17 44 3 17 44 3 17 44 19 50 51 19 50 51 19 50 51 18 43 52 18 43 52 18 43 52 19 46 47 19 46 47 19 46 47 20 48 49 20 48 49 20 48 49 15 50 51 15 50 51 15 50 51 84 88 84 88 118 122 118 122 5 25 56 5 25 56 5 25 56 27 62 63 27 62 63 27 62 63 26 55 64 26 55 64 26 55 64 27 58 59 27 58 59 27 58 59 28 60 61 28 60 61 28 60 61 23 62 63 23 62 63 23 62 63 112 116 112 116 72 76 72 76 77 89 90 77 89 90 71 91 92 71 91 92 83 93 94 83 93 94 78 79 78 79 78 79 72 73 72 73 72 73 84 85 84 85 84 85 74 95 74 95 75 96 75 96 30 76 30 76 76 97 76 97 75 98 75 98 74 98 74 98 80 99 80 99 81 100 81 100 13 82 13 82 82 101 82 101 81 102 81 102 80 102 80 102 86 103 86 103 87 104 87 104 21 88 21 88 88 105 88 105 87 106 87 106 86 106 86 106 117 129 130 117 129 130 111 131 132 111 131 132 123 133 134 123 133 134 118 119 118 119 118 119 112 113 112 113 112 113 124 125 124 125 124 125 114 135 114 135 115 136 115 136 29 116 29 116 116 137 116 137 115 138 115 138 114 138 114 138 120 139 120 139 121 140 121 140 22 122 22 122 122 141 122 141 121 142 121 142 120 142 120 142 126 143 126 143 127 144 127 144 14 128 14 128 128 145 128 145 127 146 127 146 126 146 126 146 124.5504 -112.4411 6.5949 -2.0275 175.9599 133.4821 -104.0231 15.7761 1.2235 -179.5918 124.005 -112.9276 6.1295 -1.8908 176.1502 133.3958 -104.0284 15.7348 1.2206 -179.594 134.0076 -103.4168 16.3126 1.155 -179.7426 123.2723 -113.702 5.3946 -1.817 176.3399 -165.6605 72.193 -46.0507 72.507 -49.6395 -167.8831 -46.5788 -168.7253 73.0311 -67.9058 171.1777 55.7039 52.1109 -68.8055 175.7206 171.1095 50.1931 -65.2808 -69.9255 53.625 169.1597 52.1914 175.742 -68.7233 169.9201 -66.5294 49.0053 -55.1541 66.0033 -177.0051 -177.6071 -56.4497 60.5419 64.7071 -174.1355 -57.1439 55.2595 176.729 -65.9825 -66.0758 55.3937 172.6822 176.6394 -61.8911 55.3974 -54.8548 65.0411 -177.3178 -176.8138 -56.9179 60.7232 66.183 -173.9211 -56.28 -174.6768 3.1887 3.4217 -178.7127 17.2763 -163.119 -163.494 16.1107 -165.3417 72.4683 -45.7962 72.7538 -49.4363 -167.7007 -46.343 -168.533 73.2026 -68.0643 171.0206 55.5517 52.012 -68.9031 175.628 171.0222 50.1071 -65.3618 -70.1017 53.4483 168.9649 52.0077 175.5577 -68.9256 169.7345 -66.7155 48.8011 -55.1109 66.0573 -176.9629 -177.5613 -56.3931 60.5867 64.8141 -174.0177 -57.0379 55.3318 176.7915 -65.9062 -66.0239 55.4358 172.7381 176.707 -61.8333 55.469 -54.8944 65.0224 -177.3556 -176.8407 -56.9239 60.6981 66.1525 -173.9306 -56.3086 -174.462 3.4386 3.688 -178.4114 17.2808 -163.0896 -163.4891 16.1404 -165.4289 72.6691 -46.379 72.4361 -49.466 -168.5141 -45.8896 -167.7917 73.1602 -69.9968 169.0669 53.5309 52.0288 -68.9075 175.5565 169.8138 48.8775 -66.6584 -68.0985 55.5187 170.9771 52.0147 175.6319 -68.9097 170.9898 -65.393 50.0655 -54.8768 66.175 -176.8238 -177.3343 -56.2825 60.7187 65.0403 -173.9079 -56.9066 55.3163 176.6971 -66.0423 -65.928 55.4528 172.7134 176.7786 -61.8406 55.42 -55.1059 64.8667 -177.5377 -176.9607 -56.9881 60.6075 66.0564 -173.971 -56.3754 17.8808 -162.4873 -162.9674 16.6645 -174.9358 3.0899 3.3236 -178.6507 75.6945 -164.9487 -48.5404 -154.1338 -34.777 81.6313 -154.089 -34.7376 81.6559 75.7544 -164.8943 -48.5008 75.739 -164.9132 -48.5061 -154.1141 -34.7663 81.6408 49.6205 -131.2193 -68.9276 110.2327 174.994 -5.8457 49.2907 -131.6417 -69.2551 109.8126 174.7006 -6.2318 49.4726 -131.3311 -69.0621 110.1342 174.8517 -5.9519 -179.7704 -0.7961 1.1262 -179.8996 -179.2186 1.0831 -0.1371 -179.8355 176.9165 -1.1968 -2.0551 179.8316 -0.7675 -179.9368 178.9309 -0.2384 -177.7331 1.8034 0.265 179.8016 0.6977 -178.8334 179.8651 0.334 -179.6342 -0.7158 1.1727 -179.9089 -179.3197 1.0319 -0.1473 -179.7957 176.722 -1.2412 -2.1943 179.8425 -0.795 -179.9214 178.8536 -0.2728 -177.5642 1.9331 0.2702 179.7676 0.7274 -178.7644 179.8518 0.36 -179.5658 -0.651 1.2061 -179.879 -179.3594 0.9754 -0.1516 -179.8167 176.7232 -1.2725 -2.1901 179.8142 -0.8221 -179.9422 178.8432 -0.2769 -177.5998 1.9164 0.2696 179.7858 0.7569 -178.7537 179.8749 0.3643 164.335 -71.3522 43.6163 -72.9024 51.4105 166.3789 -73.2052 51.1476 166.11 164.0027 -71.6445 43.318 164.1065 -71.5702 43.4281 -73.1157 51.2076 166.2058 -13.1915 169.2057 -138.5117 43.8855 107.4884 -70.1144 -12.8619 169.6225 -138.1919 44.2925 107.801 -69.7147 -13.3063 169.166 -138.6085 43.8638 107.3579 -70.1698 -177.1023 2.1675 0.3903 179.6601 176.2252 -2.8065 -1.4184 179.5499 -179.0911 1.2805 1.6309 -177.9976 0.7568 -179.1673 179.7863 -0.1378 178.4063 -0.7061 -1.9522 178.9355 0.9501 -179.942 -179.1259 -0.018 -177.2446 2.0685 0.3365 179.6496 176.3528 -2.7307 -1.3726 179.5438 -179.0863 1.2877 1.593 -178.033 0.7659 -179.1956 179.8473 -0.1142 178.457 -0.6905 -1.9037 178.9489 0.8935 -179.9636 -179.145 -0.0021 -177.1437 2.1465 0.3622 179.6523 176.2375 -2.7963 -1.416 179.5503 -179.0968 1.3022 1.6054 -177.9956 0.7863 -179.1605 179.8179 -0.129 178.4432 -0.6778 -1.9416 178.9374 0.9144 -179.969 -179.1388 -0.0222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 6-31+G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 146 146 146 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Chloroform 4.711300 2.090627 0.0340533 0.0199488 0.0199080 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= 1550 RedAO= T EigKep= 1.02D-06 NBF= 1550 NBsUse= 1531 1.00D-06 EigRej= 9.74D-07 NBFU= 1531 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= 1431 1412 1423 1431 1431 MxSgAt= 146 MxSgA2= 146. 1 Closed 1 1 1 -2996.53526446122 -2996.53526446136 -0.000000000147 -2996.53526446 2 2.967389650693e+03 -3.085202199156e+04 1.293331159009e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8585088992 LenY= 8582684942 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= 146. Will process 147 centers per pass.