Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 105 106 441 (5D, 7F) def2SVP 120 120 C1[X(C15H19BCl3IN3)] C1[X(C15H19BCl3IN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 466.25506999999993 0 2 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,11,10,12;27,31,35,26,39/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHCCHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s26;s17;s16;s20;/rC:-2.4709,.2022,.9971;-3.1678,1.0996,-.9261;-3.6867,2.3229,-1.6079;-4.1719,3.1679,-.4027;-3.3941,2.6468,.8292;-2.8653,2.8134,-2.1536;-4.4802,2.1013,-2.3329;-5.2481,3.0013,-.2482;-3.9983,2.6231,1.7461;-3.0414,1.3108,.4046;-2.7681,-.0791,-1.277;-2.358,-.6546,-.0974;-4.0247,4.2444,-.556;-2.4814,3.229,1.04;-1.7785,-1.9404,-.1443;-1.8722,-2.8107,.9444;-1.0961,-2.3324,-1.302;-1.2451,-4.0531,.8852;-.4853,-3.5804,-1.3514;-.5455,-4.4421,-.2553;-1.315,-4.7267,1.7418;.0521,-3.8784,-2.2541;-2.0426,.1307,2.4388;-1.4867,-.8263,2.912;-2.2653,1.1146,3.11;1.6787,.5314,.4705;.7668,.8953,-.6945;.8765,.195,-1.5343;-.2756,.8437,-.3418;.9576,1.9149,-1.0587;1.5134,1.5114,1.6252;1.6934,2.5494,1.3102;.4753,1.4341,1.9956;2.1889,1.2765,2.4597;1.4623,-.9046,.9289;2.1603,-1.1834,1.7308;.4375,-.9924,1.3263;1.566,-1.6221,.1026;3.772,.6961,-.2597;-1.0257,-1.2272,-2.67;-2.7795,-2.3358,2.3758;.2445,-6.0135,-.3183; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_tBuI_add1.log chk=4tay_tBuI_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3 3 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 12 15 15 16 16 17 17 18 18 19 19 20 23 23 24 26 26 26 26 27 27 27 28 31 31 31 35 35 35 10 12 23 29 3 10 11 4 6 7 5 8 13 9 10 14 12 15 29 16 17 18 41 19 40 20 21 20 22 42 24 25 37 27 31 35 39 28 29 30 40 32 33 34 36 37 38 1.3804 1.3946 1.5056 2.6502 1.4935 1.3533 1.2932 1.5499 1.1014 1.0974 1.5473 1.0998 1.0972 1.0984 1.4455 1.1029 1.375 1.4112 2.5769 1.3969 1.3999 1.393 1.76 1.3903 1.76 1.3934 1.0919 1.3955 1.092 1.76 1.2037 1.2118 2.4989 1.5235 1.5235 1.5228 2.2232 1.0989 1.1017 1.0995 2.6326 1.0996 1.1049 1.099 1.0991 1.1027 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 23 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 11 15 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 24 23 27 27 27 31 31 35 26 26 26 28 28 29 27 1 12 26 26 26 32 32 33 26 26 26 36 36 37 24 17 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 26 26 26 26 26 26 27 27 27 27 27 27 28 29 29 31 31 31 31 31 31 35 35 35 35 35 35 37 40 12 23 29 23 29 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 29 29 16 17 17 18 41 41 19 40 40 20 21 21 20 22 22 19 42 42 24 25 25 37 31 35 39 35 39 39 28 29 30 29 30 30 40 27 27 32 33 34 33 34 34 36 37 38 37 38 38 35 28 100.9506 124.5232 86.0495 134.3685 105.0508 110.7028 136.8988 112.3425 101.5606 109.3796 112.792 112.0827 113.4184 107.5694 106.1441 109.4479 112.5983 109.2107 111.9717 107.4317 113.2849 101.5434 112.9812 111.0686 107.8797 110.0081 109.5948 135.808 114.2201 103.9423 113.0793 128.2555 118.378 85.2007 101.2346 120.9426 118.8702 120.186 119.4948 120.0224 120.4827 119.6619 119.106 121.2319 120.6481 119.2168 120.1328 120.4894 119.3709 120.137 119.4863 120.2583 120.2533 123.0698 116.0757 120.839 99.1463 111.1608 111.7367 107.1397 111.2861 107.6651 107.6104 111.8669 108.0805 111.7752 108.0103 108.6942 108.2816 126.9997 163.1108 145.3064 111.8644 108.1185 111.7975 108.4191 108.5763 107.936 111.6301 108.401 112.0784 107.8848 108.8348 107.8547 159.8874 91.8835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 23 23 29 29 10 10 23 23 10 10 12 12 29 29 10 23 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 2 1 1 11 11 29 29 11 15 12 12 17 17 12 12 16 16 15 15 41 41 15 15 40 40 15 19 16 16 21 21 17 17 22 22 1 25 23 31 31 31 35 35 35 39 39 39 27 27 27 35 35 35 39 39 39 27 27 27 31 31 31 39 39 39 26 29 30 26 26 28 28 30 30 27 26 36 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 35 35 35 10 10 10 10 10 10 12 12 12 12 23 23 23 23 23 23 29 29 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 15 15 15 15 15 15 29 29 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 40 40 20 20 20 20 20 20 20 20 24 24 37 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 28 28 28 29 29 29 29 29 29 40 37 37 37 2 5 2 5 2 5 11 15 11 15 24 25 24 25 24 25 27 27 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 29 16 17 16 17 16 17 27 27 18 41 18 41 19 40 19 40 20 21 20 21 20 22 20 22 28 28 19 42 19 42 18 42 18 42 37 37 35 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 40 40 1 12 1 12 1 12 17 24 24 24 -2.8607 -175.113 173.1451 0.8928 67.5745 -104.6778 2.8992 176.5695 -172.4962 1.1742 -176.1724 2.4021 -1.662 176.9125 -80.5265 98.0479 166.6156 41.8863 -13.4467 105.1557 -135.1813 169.5966 -71.8009 47.8621 -175.7005 -1.6148 2.0517 176.1374 176.7665 -0.1556 22.4606 -95.2813 145.3069 -94.1867 148.0714 28.6595 143.7593 26.0174 -93.3945 -142.4696 -23.3039 94.4671 -24.57 94.5957 -147.6333 94.2894 -146.5449 -28.7739 -172.1093 15.8958 -51.3755 136.6296 67.9929 -104.002 -1.8159 -176.1691 -75.9822 34.8403 -144.7601 -151.7793 28.6203 117.6277 -61.9728 -95.7478 22.2605 -177.535 2.5756 2.0602 -177.8292 178.1136 -1.725 -1.49 178.6715 -1.0159 179.5416 178.873 -0.5695 -0.1382 -179.5452 179.6968 0.2898 78.6533 -101.1827 -0.5948 179.9307 178.8426 -0.6318 1.176 -179.3496 -179.4216 0.0529 55.1986 -123.3101 102.7578 -179.9753 -61.1927 57.8691 -54.9877 63.7949 -177.1433 62.6445 -178.5729 -59.5111 -56.2456 63.0633 -178.2625 178.5142 -62.1769 56.4974 60.8144 -179.8766 -61.2024 176.7455 -64.5634 54.3595 -58.3365 60.3546 179.2775 59.3964 178.0874 -62.9896 123.5059 4.6817 -112.5914 -27.3329 -91.8089 93.8739 29.3979 -148.5869 146.9371 -74.1829 -79.6442 41.3903 158.7998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 465 A 441 A 786 465 2770.4889276584 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 67 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00057 0.00066 0.00184 0.00224 0.00372 0.00445 0.00487 0.00512 0.00653 0.00865 0.00910 0.01096 0.01292 0.01380 0.01423 0.01523 0.01651 0.01901 0.02015 0.02104 0.02164 0.02178 0.02193 0.02221 0.02287 0.02343 0.03096 0.03259 0.03414 0.03459 0.03822 0.04322 0.04877 0.04985 0.05108 0.05177 0.05450 0.05673 0.05732 0.05907 0.05959 0.06017 0.06749 0.07148 0.07349 0.07480 0.07691 0.07997 0.08177 0.08394 0.09202 0.10363 0.10879 0.10965 0.11311 0.13065 0.13700 0.15676 0.15969 0.15986 0.16025 0.16058 0.16086 0.16326 0.16535 0.17041 0.19753 0.20990 0.21718 0.23280 0.23658 0.23823 0.23946 0.24299 0.24834 0.25002 0.25262 0.26891 0.27051 0.27193 0.28132 0.29009 0.29357 0.29641 0.29672 0.30302 0.30461 0.31112 0.31752 0.31942 0.33183 0.33499 0.33525 0.33660 0.33701 0.33752 0.33763 0.33799 0.33821 0.33865 0.33972 0.33990 0.34029 0.34352 0.34597 0.34604 0.37313 0.38372 0.42712 0.43173 0.44422 0.44925 0.45974 0.47233 0.47786 0.48416 0.51106 0.54027 0.68088 -1.16147982e-07 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 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 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 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1.96919 1.95387 1.98045 1.87933 1.85102 1.91027 1.96535 1.90690 1.95381 1.87607 1.97839 1.77327 1.96713 1.93718 1.88660 1.91981 1.91081 2.37734 1.99184 1.79942 1.99006 2.19238 2.10004 1.42709 2.17097 2.11193 2.11088 2.06035 2.11915 2.08983 2.07412 2.12112 2.08794 2.07413 2.07377 2.09947 2.10992 2.07222 2.10026 2.11066 2.11966 2.08175 2.08177 2.08617 2.06439 2.13260 1.34714 1.94781 1.94395 1.87095 1.93833 1.87586 1.88313 1.95309 1.88974 1.94942 1.87708 1.89206 1.90051 1.82103 2.83879 2.92400 1.95175 1.89046 1.95053 1.89945 1.89090 1.87882 1.94863 1.88887 1.95314 1.88810 1.89746 1.88552 2.90834 2.46414 -0.03131 -3.07840 3.09302 0.04593 1.43613 -1.61095 0.02689 -3.07438 -3.09739 0.08453 -3.10421 0.03088 0.01532 -3.13277 -1.76554 1.36955 1.70544 -0.50539 -0.26068 1.80608 -2.38687 2.93378 -1.28264 0.80759 -3.07436 -0.00438 0.02809 3.09806 3.07794 -0.00997 0.41222 -1.64289 2.55474 -1.62096 2.60712 0.52156 2.53058 0.47547 -1.61008 -2.49393 -0.41451 1.63919 -0.43657 1.64285 -2.58664 1.63944 -2.56432 -0.51063 -2.97149 0.26774 -0.86294 2.37629 1.22413 -1.81983 -0.01161 3.09200 -1.00597 1.29047 -1.84268 -1.80845 1.34159 2.70334 -0.42982 -1.50434 0.61230 -3.12204 0.03306 0.01135 -3.11673 3.13283 -0.01071 -0.00056 3.13909 -0.01074 3.13818 3.11746 -0.01680 -0.01044 3.14045 3.13308 0.00079 0.40024 -2.74324 -0.00076 -3.13803 3.13345 -0.00381 0.01116 -3.13476 -3.13980 -0.00253 1.44018 -1.69466 1.29973 3.07402 -1.14340 0.94906 -1.03182 1.03395 3.12641 1.02442 3.09019 -1.10053 -0.97040 1.12264 -3.09369 3.13231 -1.05784 1.00902 1.07623 -3.11391 -1.04706 3.10918 -1.09788 0.97776 -0.99135 1.08477 -3.12277 1.06030 3.13643 -1.07112 1.65332 -0.41997 -2.47228 0.51009 -1.82165 2.62361 0.29187 -1.61275 2.33869 0.19703 -1.34840 0.76566 2.81682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.001641 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.109144e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 12 15 15 16 16 17 17 18 18 19 19 20 23 23 24 26 26 26 26 27 27 27 28 31 31 31 35 35 35 10 12 23 29 3 10 11 4 6 7 5 8 13 9 10 14 12 15 29 16 17 18 41 19 40 20 21 20 22 42 24 25 37 27 31 35 39 28 29 30 40 32 33 34 36 37 38 1.3764 1.3891 1.5009 2.7162 1.4933 1.3599 1.293 1.5492 1.1016 1.0972 1.5467 1.0999 1.0972 1.0985 1.446 1.102 1.3757 1.4059 3.0143 1.4025 1.4015 1.3914 1.7299 1.3915 1.7308 1.3921 1.0891 1.3919 1.0892 1.7351 1.2082 1.2104 3.0759 1.5239 1.5232 1.5231 2.2211 1.0988 1.102 1.1004 3.2885 1.1002 1.1037 1.099 1.0991 1.1043 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 23 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 11 15 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 24 23 27 27 27 31 31 35 26 26 26 28 28 29 27 1 12 26 26 26 32 32 33 26 26 26 36 36 37 24 17 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 26 26 26 26 26 26 27 27 27 27 27 27 28 29 29 31 31 31 31 31 31 35 35 35 35 35 35 37 40 12 23 29 23 29 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 29 29 16 17 17 18 41 41 19 40 40 20 21 21 20 22 22 19 42 42 24 25 25 37 31 35 39 35 39 39 28 29 30 29 30 30 40 27 27 32 33 34 33 34 34 36 37 38 37 38 38 35 28 100.7355 129.5253 69.4009 129.7309 106.628 110.4296 136.8826 112.6322 101.5717 109.2909 112.826 111.9486 113.4714 107.6775 106.0556 109.451 112.6068 109.2563 111.9448 107.4909 113.3523 101.6002 112.7085 110.9925 108.0943 109.9983 109.4799 136.2121 114.1251 103.0992 114.02 125.6164 120.323 81.7814 124.3788 121.0053 120.9449 118.0481 121.4196 119.7396 118.8364 121.5313 119.6316 118.837 118.8179 120.2908 120.8899 118.7304 120.3358 120.9316 121.4468 119.276 119.2768 119.5275 118.2814 122.19 77.1872 111.6034 111.3799 107.1961 111.0559 107.4783 107.8984 111.9002 108.2836 111.6926 107.5428 108.4083 108.8906 104.3302 162.6165 167.5609 111.8263 108.3149 111.7577 108.8315 108.3404 107.6485 111.6491 108.2101 111.9096 108.1837 108.7175 108.0388 166.6724 141.1754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 12 12 23 23 29 29 10 10 23 23 10 10 12 12 29 29 10 23 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 2 1 1 11 11 29 29 11 15 12 12 17 17 12 12 16 16 15 15 41 41 15 15 40 40 15 19 16 16 21 21 17 17 22 22 1 25 23 31 31 31 35 35 35 39 39 39 27 27 27 35 35 35 39 39 39 27 27 27 31 31 31 39 39 39 26 29 30 26 26 28 28 30 30 27 26 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 35 35 10 10 10 10 10 10 12 12 12 12 23 23 23 23 23 23 29 29 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 15 15 15 15 15 15 29 29 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 40 40 20 20 20 20 20 20 20 20 24 24 37 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 28 28 28 29 29 29 29 29 29 40 37 37 2 5 2 5 2 5 11 15 11 15 24 25 24 25 24 25 27 27 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 29 16 17 16 17 16 17 27 27 18 41 18 41 19 40 19 40 20 21 20 21 20 22 20 22 28 28 19 42 19 42 18 42 18 42 37 37 35 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 40 40 1 12 1 12 1 12 17 24 24 -1.7903 -176.3737 177.2313 2.6478 82.2856 -92.2979 1.5352 -176.1404 -177.4835 4.8409 -177.8587 1.7673 0.8913 -179.4827 -101.1336 78.4925 97.6834 -28.9942 -14.934 103.4835 -136.7558 168.0949 -73.4876 46.2731 -176.1496 -0.2539 1.6079 177.5036 176.3518 -0.5729 23.618 -94.1305 146.3756 -92.8747 149.3768 29.883 144.9911 27.2427 -92.2512 -142.8921 -23.7502 93.9189 -25.014 94.1278 -148.203 93.9321 -146.9261 -29.2569 -170.2529 15.3428 -49.4436 136.1522 70.1375 -104.2668 -0.6607 177.1503 -57.6474 73.9293 -105.5814 -103.611 76.8783 154.8807 -24.63 -86.2914 34.9913 -178.871 1.9038 0.6534 -178.5717 179.4898 -0.6243 -0.0349 179.851 -0.6173 179.8025 178.6147 -0.9655 -0.5973 179.9358 179.516 0.049 22.9887 -157.1224 -0.0437 -179.7983 179.5339 -0.2207 0.6396 -179.6059 -179.8968 -0.1422 82.5257 -97.0852 74.623 176.106 -65.5375 54.3567 -59.1431 59.2133 179.1075 58.6735 177.03 -63.0759 -55.5959 64.3269 -177.2512 179.4725 -60.6046 57.8172 61.6663 -178.4108 -59.989 178.126 -62.9252 56.0006 -56.8168 62.132 -178.9421 60.734 179.6828 -61.3914 94.7472 -24.0489 -141.6348 29.2549 -104.2875 150.348 16.8055 -92.3798 134.0777 11.2167 -77.4127 43.7082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0427260430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,11,10,12;27,31,35,26,39/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHCCHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s26;s17;s16;s20;/rC:-2.4709,.2022,.9971;-3.1678,1.0996,-.9261;-3.6867,2.3229,-1.6079;-4.172,3.1679,-.4027;-3.3941,2.6468,.8292;-2.8653,2.8134,-2.1536;-4.4802,2.1013,-2.3328;-5.2481,3.0013,-.2482;-3.9983,2.6231,1.7461;-3.0414,1.3108,.4046;-2.7681,-.0791,-1.277;-2.3579,-.6546,-.0974;-4.0247,4.2444,-.556;-2.4814,3.229,1.04;-1.7785,-1.9404,-.1443;-1.8722,-2.8107,.9444;-1.0961,-2.3324,-1.302;-1.2451,-4.0531,.8852;-.4853,-3.5804,-1.3514;-.5455,-4.442,-.2553;-1.315,-4.7267,1.7418;.0521,-3.8784,-2.2541;-2.0426,.1307,2.4388;-1.4867,-.8263,2.912;-2.2653,1.1146,3.11;1.6787,.5314,.4705;.7668,.8953,-.6945;.8765,.195,-1.5343;-.2756,.8437,-.3418;.9576,1.915,-1.0587;1.5134,1.5114,1.6252;1.6934,2.5494,1.3103;.4753,1.434,1.9956;2.1889,1.2765,2.4597;1.4623,-.9046,.9289;2.1602,-1.1834,1.7308;.4374,-.9924,1.3263;1.566,-1.6221,.1026;3.772,.6961,-.2597;-1.0257,-1.2272,-2.67;-2.7796,-2.3358,2.3758;.2445,-6.0135,-.3183; 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8.793874 8.600354 8.022820 9.748609 9.672260 10.560970 9.013188 10.077332 7.909028 8.354629 7.084323 7.617959 10.764373 5.387055 5.385912 0.000000 C15H19BCl3IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,11,10,12;27,31,35,26,39/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHCCHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s26;s17;s16;s20;/rC:-.8666,-1.5481,-.7933;-.5264,-2.6397,1.1263;.2781,-3.6843,1.8275;.8697,-4.4744,.6334;.8639,-3.5009,-.5686;1.0626,-3.1972,2.4281;-.3246,-4.3023,2.5048;.2227,-5.3344,.4067;.6247,-3.9891,-1.5232;-.177,-2.573,-.1862;-1.4215,-1.7638,1.448;-1.6413,-1.0942,.2666;1.8744,-4.8632,.8413;1.8203,-2.9664,-.6877;-2.6147,-.0822,.1947;-3.8556,-.3155,-.4157;-2.3691,1.1927,.7222;-4.8162,.6864,-.5122;-3.3196,2.2063,.6484;-4.5343,1.9401,.0231;-5.7728,.4859,-.9929;-3.1085,3.1898,1.0659;-.7837,-1.0458,-2.2052;-1.4529,-.0973,-2.54;-.035,-1.6093,-2.9713;2.8715,.4688,-.5291;2.3363,-.2219,.7194;2.2609,.4697,1.5699;1.3215,-.5922,.5015;2.9692,-1.0713,1.0172;3.0632,-.5153,-1.6759;3.7145,-1.3547,-1.39;2.0738,-.9129,-1.9607;3.4946,-.0291,-2.5621;1.9784,1.6295,-.9476;2.378,2.1515,-1.8284;.985,1.2238,-1.2087;1.8457,2.3582,-.1358;4.869,1.2944,-.0176;-.8527,1.5245,1.4879;-4.2193,-1.8839,-1.0485;-5.7258,3.1967,-.0859; 0.2204593 0.0752318 0.0615180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 460 456 457 460 460 MxSgAt= 42 MxSgA2= 42. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 455 455 455 455 455 MxSgAt= 42 MxSgA2= 42. 1 0.7587 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 C C C C C H H H H N N N H H C C C C C C H H B H H C C H H H C H H H C H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 35 35 35 0.00721 -0.01914 0.00150 -0.00047 -0.00658 -0.00151 -0.00090 0.00011 0.00212 0.04230 0.02851 0.04481 0.00003 0.00319 -0.01177 0.01792 0.01179 -0.00375 -0.00584 0.01180 0.00035 0.00029 0.03882 -0.00439 -0.00494 -0.00064 0.00028 0.00003 0.00001 -0.00002 0.00547 -0.00003 -0.00009 -0.00004 0.00202 -0.00002 -0.00006 -0.00000 0.00000 0.00201 0.07238 0.00130 8.10029 -21.52050 1.68532 -0.52621 -7.39342 -6.72940 -4.04339 0.48585 9.49524 13.66774 9.21066 14.47940 0.12246 14.25907 -13.22614 20.14204 13.25561 -4.21164 -6.56168 13.26891 1.56298 1.31263 55.68605 -19.63157 -22.08029 -0.72480 0.31182 0.13962 0.05632 -0.09970 6.15380 -0.14132 -0.42351 -0.18320 2.27271 -0.10398 -0.28990 -0.01933 0.00092 0.87996 31.73414 0.57153 2.89038 -7.67905 0.60136 -0.18776 -2.63816 -2.40122 -1.44278 0.17336 3.38814 4.87699 3.28659 5.16661 0.04370 5.08799 -4.71941 7.18718 4.72993 -1.50282 -2.34137 4.73468 0.55771 0.46838 19.87017 -7.00503 -7.87880 -0.25863 0.11127 0.04982 0.02010 -0.03558 2.19583 -0.05043 -0.15112 -0.06537 0.81096 -0.03710 -0.10344 -0.00690 0.00033 0.31399 11.32353 0.20394 2.70197 -7.17847 0.56216 -0.17552 -2.46618 -2.24469 -1.34873 0.16206 3.16727 4.55907 3.07235 4.82981 0.04085 4.75631 -4.41176 6.71866 4.42159 -1.40485 -2.18874 4.42603 0.52135 0.43785 18.57487 -6.54839 -7.36519 -0.24177 0.10401 0.04657 0.01879 -0.03326 2.05269 -0.04714 -0.14127 -0.06111 0.75810 -0.03468 -0.09670 -0.00645 0.00031 0.29352 10.58537 0.19064 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 0.255771 -0.073124 -0.002723 -0.001825 -0.005258 -0.001892 -0.001031 -0.000314 -0.002538 0.329512 0.218754 0.356919 -0.001126 -0.003638 -0.025421 0.041393 0.018602 -0.019287 -0.014565 0.033180 -0.001337 -0.001068 0.164569 0.000754 -0.003936 0.002092 0.003716 0.001681 0.004325 0.001443 0.012494 0.002029 0.011545 0.002411 0.005234 0.001536 0.003815 0.001331 0.001724 0.006773 -0.063362 0.022026 -0.134878 0.034393 0.000834 0.002686 0.007795 0.000646 0.000245 0.001344 0.005355 -0.161129 -0.105718 -0.173441 0.001808 0.006720 0.016263 -0.025116 -0.014848 0.015298 0.010182 -0.021713 0.002549 0.001617 -0.087213 0.006382 0.002311 -0.001149 -0.002677 -0.001575 -0.004895 -0.001067 -0.006792 -0.000346 -0.005846 -0.001691 -0.002236 -0.000443 0.000092 -0.000259 -0.000980 -0.000590 0.132641 -0.022560 -0.120893 0.038731 0.001889 -0.000861 -0.002537 0.001246 0.000786 -0.001029 -0.002817 -0.168384 -0.113036 -0.183478 -0.000682 -0.003082 0.009158 -0.016277 -0.003754 0.003989 0.004383 -0.011467 -0.001212 -0.000549 -0.077356 -0.007136 0.001625 -0.000943 -0.001038 -0.000106 0.000570 -0.000376 -0.005701 -0.001683 -0.005699 -0.000720 -0.002999 -0.001093 -0.003907 -0.001072 -0.000744 -0.006183 -0.069279 0.000534 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 -0.072258 0.018053 0.001096 0.001628 0.002473 -0.000161 0.000798 0.002014 0.003569 -0.071709 -0.068328 -0.104828 0.000485 -0.001579 0.004988 -0.002737 -0.014699 0.010126 0.009471 -0.016645 0.001107 0.000708 -0.081295 0.011664 -0.003332 0.000264 0.000368 0.000097 -0.001646 -0.001014 0.001104 -0.001529 -0.002938 0.000140 0.002325 0.001524 0.005723 0.001628 0.000365 -0.014293 0.019338 -0.018949 0.074042 -0.006491 -0.001248 -0.000938 -0.000698 0.000117 -0.000841 -0.001095 0.000563 0.053354 0.050396 0.053519 -0.000275 -0.000320 0.005016 -0.034072 -0.027515 0.015332 0.011187 -0.034653 0.000467 0.000221 0.069469 -0.004083 0.005472 0.000346 0.002950 0.001808 0.005368 0.001560 0.003957 0.000251 -0.000538 -0.001255 0.001462 -0.000533 0.000586 0.000448 0.000833 -0.015692 -0.006611 -0.021734 -0.010961 0.001812 -0.002868 -0.003121 0.000361 -0.001921 -0.001487 -0.001454 0.001823 -0.010417 -0.007680 -0.006645 -0.001342 -0.000173 0.003633 0.001849 0.013832 -0.001898 -0.003936 0.010357 0.000727 0.000123 -0.023972 -0.016682 0.020015 0.000243 0.000347 0.000445 -0.000003 -0.000458 0.000664 -0.000294 0.000495 -0.000275 0.000492 -0.000195 0.001021 0.000725 0.000157 0.023817 -0.059563 0.008717 0.2023 0.966 -0.1608 -0.1484 0.1925 0.97 0.968 -0.1723 0.1823 -0.1482 -0.1344 0.2826 -19.885 -18.035 37.92 -7.095 -6.435 13.531 -6.633 -6.016 12.649 1 C 13 0.9852 -0.1614 0.0581 0.1715 0.9248 -0.3396 0.0011 0.3445 0.9388 -0.0765 0.0371 0.0394 -10.261 4.975 5.286 -3.661 1.775 1.886 -3.423 1.66 1.763 2 C 13 0.9752 -0.1616 0.1511 0.0264 0.7633 0.6455 -0.2197 -0.6256 0.7486 -0.0031 -0.0016 0.0047 -0.416 -0.208 0.624 -0.148 -0.074 0.223 -0.139 -0.07 0.208 3 C 13 -0.0218 0.5078 0.8612 0.9641 -0.2174 0.1526 0.2648 0.8336 -0.4848 -0.0027 -0.0023 0.005 -0.359 -0.314 0.673 -0.128 -0.112 0.24 -0.12 -0.105 0.225 4 C 13 0.959 -0.1792 0.2196 -0.2198 0.0189 0.9754 0.179 0.9836 0.0213 -0.0059 -0.0024 0.0083 -0.789 -0.318 1.107 -0.282 -0.114 0.395 -0.263 -0.106 0.369 5 C 13 0.9979 0.0652 0.0028 -0.0513 0.7571 0.6513 0.0404 -0.65 0.7588 -0.0019 -0.001 0.0029 -1.015 -0.531 1.546 -0.362 -0.19 0.552 -0.339 -0.177 0.516 6 H 1 0.9362 -0.3229 0.1384 0.1488 0.7214 0.6763 -0.3183 -0.6126 0.7235 -0.0014 -0.001 0.0024 -0.763 -0.525 1.289 -0.272 -0.187 0.46 -0.255 -0.175 0.43 7 H 1 0.5978 -0.0123 0.8015 -0.6088 0.6436 0.4639 0.5216 0.7653 -0.3773 -0.0018 -0.0016 0.0034 -0.973 -0.859 1.832 -0.347 -0.306 0.654 -0.325 -0.287 0.611 8 H 1 0.9096 -0.3817 0.1641 -0.2226 -0.114 0.9682 0.3509 0.9172 0.1886 -0.0039 -0.0032 0.0071 -2.099 -1.687 3.786 -0.749 -0.602 1.351 -0.7 -0.563 1.263 9 H 1 -0.0135 0.5337 0.8456 0.1757 0.8338 -0.5234 0.9843 -0.1415 0.1051 -0.1758 -0.1697 0.3455 -6.781 -6.545 13.326 -2.42 -2.335 4.755 -2.262 -2.183 4.445 10 N 14 -0.2338 -0.608 0.7587 0.0611 0.7696 0.6356 0.9704 -0.195 0.1428 -0.1224 -0.1175 0.2399 -4.721 -4.531 9.253 -1.685 -1.617 3.302 -1.575 -1.511 3.086 11 N 14 0.2084 0.8621 -0.4619 0.0041 0.4715 0.8818 0.978 -0.1857 0.0947 -0.1952 -0.1868 0.382 -7.529 -7.204 14.733 -2.687 -2.57 5.257 -2.512 -2.403 4.914 12 N 14 0.524 0.2672 0.8087 0.838 -0.3311 -0.4336 0.152 0.905 -0.3974 -0.0013 -0.0012 0.0025 -0.696 -0.627 1.323 -0.248 -0.224 0.472 -0.232 -0.209 0.441 13 H 1 0.9262 0.142 0.3493 -0.3472 -0.0399 0.9369 -0.147 0.9891 -0.0124 -0.004 -0.003 0.007 -2.135 -1.577 3.712 -0.762 -0.563 1.325 -0.712 -0.526 1.238 14 H 1 0.9863 -0.104 -0.1278 0.0714 -0.4296 0.9002 0.1485 0.897 0.4163 -0.0266 0.0078 0.0188 -3.569 1.05 2.519 -1.274 0.375 0.899 -1.191 0.35 0.84 15 C 13 0.417 -0.0761 0.9057 0.0678 0.9963 0.0525 0.9064 -0.0395 -0.4206 -0.0321 -0.0252 0.0573 -4.31 -3.382 7.692 -1.538 -1.207 2.745 -1.438 -1.128 2.566 16 C 13 0.2473 -0.6352 0.7317 0.5796 0.7021 0.4136 0.7764 -0.3219 -0.5418 -0.0251 -0.0188 0.0439 -3.363 -2.527 5.89 -1.2 -0.902 2.102 -1.122 -0.843 1.965 17 C 13 0.8806 -0.2187 -0.4203 0.3301 -0.3531 0.8754 0.3399 0.9097 0.2387 -0.0291 0.0105 0.0186 -3.908 1.414 2.494 -1.394 0.505 0.89 -1.303 0.472 0.832 18 C 13 0.8682 -0.2958 -0.3983 0.3876 -0.0967 0.9167 0.3097 0.9504 -0.0307 -0.0229 0.0095 0.0134 -3.076 1.279 1.797 -1.098 0.456 0.641 -1.026 0.427 0.6 19 C 13 0.4102 -0.2516 0.8766 0.3293 0.9372 0.1149 0.8505 -0.2415 -0.4673 -0.0307 -0.0263 0.0569 -4.114 -3.528 7.642 -1.468 -1.259 2.727 -1.372 -1.177 2.549 20 C 13 0.8447 -0.1285 -0.5195 0.4667 -0.2983 0.8326 0.2619 0.9458 0.192 -0.0018 -0.0012 0.003 -0.957 -0.646 1.603 -0.341 -0.23 0.572 -0.319 -0.215 0.535 21 H 1 0.9444 -0.2197 -0.2447 0.2205 -0.1291 0.9668 0.244 0.967 0.0735 -0.0013 -5.0E-4 0.0018 -0.688 -0.275 0.963 -0.246 -0.098 0.344 -0.23 -0.092 0.321 22 H 1 0.2304 0.9527 0.198 -0.2925 -0.1262 0.9479 0.9281 -0.2763 0.2496 -0.1119 -0.0956 0.2075 -19.152 -16.369 35.52 -6.834 -5.841 12.675 -6.388 -5.46 11.848 23 B 11 -0.1935 0.5995 0.7767 0.8651 -0.2692 0.4233 0.4628 0.7538 -0.4665 -0.019 -0.0049 0.0239 -10.135 -2.6 12.735 -3.616 -0.928 4.544 -3.381 -0.867 4.248 24 H 1 -0.3549 -0.6466 0.6752 0.9331 -0.2899 0.2127 0.0582 0.7056 0.7063 -0.0204 -0.0017 0.0221 -10.894 -0.882 11.776 -3.887 -0.315 4.202 -3.634 -0.294 3.928 25 H 1 -0.0096 0.8383 -0.5451 -0.1459 0.5381 0.8301 0.9892 0.0876 0.1171 -0.0013 -8.0E-4 0.0022 -0.176 -0.114 0.289 -0.063 -0.041 0.103 -0.059 -0.038 0.097 26 C 13 0.133 0.9044 -0.4055 -0.4155 0.4223 0.8056 0.8998 0.0614 0.4319 -0.0028 -0.0024 0.0052 -0.373 -0.319 0.692 -0.133 -0.114 0.247 -0.124 -0.106 0.231 27 C 13 0.2153 0.8617 -0.4594 -0.491 0.5022 0.7118 0.8441 0.0723 0.5313 -0.0018 -0.001 0.0028 -0.954 -0.554 1.508 -0.341 -0.198 0.538 -0.318 -0.185 0.503 28 H 1 0.3024 0.9142 -0.2698 -0.4925 0.3922 0.7769 0.8161 -0.1021 0.5688 -0.0054 -0.0028 0.0083 -2.902 -1.512 4.414 -1.035 -0.539 1.575 -0.968 -0.504 1.472 29 H 1 0.4577 0.8341 -0.3079 -0.3051 0.4726 0.8268 0.8351 -0.2845 0.4708 -0.0015 -0.0012 0.0027 -0.776 -0.648 1.423 -0.277 -0.231 0.508 -0.259 -0.216 0.475 30 H 1 0.066 0.8269 -0.5584 -0.2028 0.5591 0.8039 0.977 0.0602 0.2046 -0.0072 -0.0062 0.0134 -0.96 -0.837 1.797 -0.342 -0.299 0.641 -0.32 -0.279 0.599 31 C 13 0.032 0.2382 0.9707 0.447 0.8652 -0.2271 0.894 -0.4411 0.0788 -0.0017 -0.0011 0.0028 -0.932 -0.565 1.497 -0.333 -0.201 0.534 -0.311 -0.188 0.499 32 H 1 0.1308 0.8862 -0.4445 0.1029 0.4337 0.8951 0.986 -0.1629 -0.0345 -0.0065 -0.0055 0.012 -3.483 -2.946 6.429 -1.243 -1.051 2.294 -1.162 -0.983 2.144 33 H 1 0.0653 0.9441 0.3233 0.3308 -0.3261 0.8856 0.9415 0.0491 -0.3335 -0.0018 -0.0011 0.0029 -0.947 -0.58 1.528 -0.338 -0.207 0.545 -0.316 -0.194 0.51 34 H 1 -0.1054 -0.2236 0.969 -0.301 0.9359 0.1832 0.9478 0.2723 0.166 -0.0033 -0.0029 0.0062 -0.439 -0.387 0.826 -0.157 -0.138 0.295 -0.146 -0.129 0.276 35 C 13 -0.4777 0.7183 -0.5059 -0.1245 0.5147 0.8483 0.8697 0.4682 -0.1564 -0.0013 -0.0011 0.0025 -0.704 -0.605 1.309 -0.251 -0.216 0.467 -0.235 -0.202 0.436 36 H 1 0.3813 -0.6248 0.6814 -0.4567 0.5135 0.7264 0.8038 0.5882 0.0895 -0.0045 -0.0036 0.0081 -2.409 -1.896 4.305 -0.86 -0.676 1.536 -0.804 -0.632 1.436 37 H 1 -0.2748 0.6851 -0.6746 -0.5056 0.4938 0.7074 0.8178 0.5355 0.2107 -0.0016 -9.0E-4 0.0025 -0.868 -0.473 1.34 -0.31 -0.169 0.478 -0.289 -0.158 0.447 38 H 1 0.0639 0.8177 -0.572 -0.3132 0.5607 0.7665 0.9475 0.1302 0.2919 -0.0011 -0.001 0.002 -0.114 -0.104 0.218 -0.041 -0.037 0.078 -0.038 -0.035 0.073 39 I 127 0.0883 -0.6326 0.7694 0.8044 0.5009 0.3194 -0.5874 0.5908 0.5531 -0.0276 -0.0084 0.0359 -1.443 -0.437 1.88 -0.515 -0.156 0.671 -0.481 -0.146 0.627 40 Cl 35 0.0626 0.2576 0.9642 0.9935 -0.1078 -0.0357 0.0948 0.9602 -0.2627 -0.0856 -0.0652 0.1508 -4.481 -3.414 7.895 -1.599 -1.218 2.817 -1.495 -1.139 2.633 41 Cl 35 -1.64945658e+00 -1.59458366e+00 4.69054124e-01 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 6 6 6 6 6 1 1 1 1 7 7 7 1 1 6 6 6 6 6 6 1 1 5 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53 17 17 17 0.002474711 0.010995232 0.001309968 0.000335118 -0.003079700 0.000503591 -0.000095913 -0.000216725 -0.000179272 -0.000046821 -0.000222420 -0.000012686 0.000371999 -0.000140840 0.000029226 0.000070099 -0.000029718 -0.000000974 -0.000017674 0.000045526 -0.000004454 0.000000956 0.000011737 -0.000009161 -0.000015089 0.000011395 -0.000005995 0.001076754 0.000051114 0.001922054 -0.026834125 0.013052072 0.013650644 0.003485408 -0.008555274 -0.000155249 0.000030933 -0.000007375 0.000011094 0.000043119 0.000144817 0.000045114 -0.014542176 0.029376730 0.001948072 -0.000894478 -0.001167926 0.007483019 0.000822758 0.000649476 -0.006765375 0.001175606 -0.007866708 0.009548877 0.005258480 -0.001949606 -0.010961314 -0.001593105 0.001980427 0.001677431 0.000087151 0.000759375 -0.000825345 -0.000596555 0.000687378 0.000850844 0.014576722 0.012578103 0.004417713 0.017759669 0.029743413 0.000786759 -0.002948718 0.000449951 0.000003249 -0.000094548 0.001360284 -0.000308432 0.002605799 -0.000074298 0.000418701 0.000085580 0.001515807 0.001407283 -0.000106544 0.000030290 -0.000088265 -0.000022102 0.000187709 0.000306489 0.000159551 -0.000419378 0.000438392 -0.000005917 -0.000146381 -0.000089095 -0.000018033 0.000006098 0.000004570 -0.000028363 0.000102066 0.000147796 -0.000282119 -0.000145222 -0.000038889 -0.000180678 -0.000282701 -0.000062848 -0.000058728 0.000587501 0.000561006 0.000647424 0.000020966 -0.000432224 -0.000339951 -0.000212975 0.000160274 0.025356138 -0.031775443 -0.008333060 -0.021675169 -0.059801795 -0.019735436 -0.006027169 0.011747019 0.000375909 0.059801795 0.009238764 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7594 0.7586 0.7582 0.7580 0.7576 0.7573 0.7572 0.7571 0.7570 0.7571 0.7571 0.7571 0.7571 0.7571 0.7571 0.7571 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7571 0.7571 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 open 1 1 1 -2449.25618258357 -2449.25618333607 -0.000000752505 -2449.25618338588 -0.000000049804 -2449.25618338840 -0.000000002528 -2449.25618338964 -0.000000001233 -2449.25618338971 -0.000000000076 -2449.25618338974 -0.000000000029 -2449.25618338975 -0.000000000009 -2449.25618339 8 0.7570 2.253667889485e+03 -1.106696722639e+04 3.678528439864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572420100 LenY= 1572203410 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7570 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H N N N H H C C C C C C H H B H H C C H H H C H H H C H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 35 35 35 -0.01049 -0.01553 0.00090 -0.00028 -0.00668 -0.00129 -0.00077 0.00005 0.00192 0.04293 0.02269 0.06722 0.00000 0.00315 -0.01262 0.01054 0.01231 0.00060 -0.00008 0.00137 0.00014 0.00014 0.04516 -0.00609 -0.00615 -0.00077 0.00019 -0.00000 0.00004 0.00001 0.00538 -0.00004 -0.00007 -0.00001 0.00428 -0.00006 -0.00006 0.00002 0.00000 -0.00034 0.00455 0.00014 -11.78735 -17.45947 1.01730 -0.31671 -7.50427 -5.75806 -3.45077 0.23321 8.58632 13.86933 7.33253 21.71760 0.00473 14.08976 -14.18951 11.84354 13.83940 0.67064 -0.09340 1.53831 0.62094 0.61044 64.77179 -27.20482 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2.96686 2.97761 2.97887 3.01808 3.02219 3.02417 3.03260 3.07549 3.08325 3.10513 3.13096 3.14413 3.15615 3.16720 3.21863 3.23999 3.41645 3.45343 3.53522 3.59999 18.87822 18.88780 19.26283 56.61659 2-A. -4.24825316e-01 -1.55317102e+00 6.43101998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0798 -3.9478 1.6346 4.4071 -189.5228 -158.6309 -186.1758 -11.5392 0.9655 -2.8359 -11.4130 19.4789 -8.0659 -11.5392 0.9655 -2.8359 114.1840 -14.3725 35.1785 82.8975 4.2034 -7.4364 87.7654 23.9263 24.9943 -5.7838 -12129.6751 -4307.2057 -1374.2783 230.7301 128.5527 198.3775 -31.8781 -4.2855 -37.0597 -2805.0139 -2241.6238 -964.9428 21.5865 -3.5941 75.4658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2449.2561834 0.757033 0. 0.750031 6.271E-9 9.313E-6 -2.0378829,8.2659344,-6.2280515,-13.4726105,0.0951338,0.5052182 C01 [X(C15H19B1Cl3I1N3)] -1.5593555 0.6279715 -0.424805 -0.000033839 -0.000004491 -0.000045904 0.000007895 0.000022423 0.000017336 -0.000001416 -0.000001655 -0.000002188 0.000000635 0.000000026 -0.000001410 -0.000005721 -0.000002671 -0.000000179 0.000001123 0.000000344 -0.000000830 0.000000829 -0.000000573 -0.000002151 -0.000000707 -0.000000698 -0.000002566 0.000000330 -0.000000382 -0.000000976 0.000007428 0.000014370 -0.000006898 0.000014139 -0.000006231 0.000014268 0.000007335 -0.000039190 0.000031035 -0.000000436 -0.000000234 -0.000001845 0.000001696 -0.000000768 -0.000001663 0.000004401 0.000004918 -0.000000782 -0.000007554 -0.000000452 0.000006397 -0.000000442 -0.000000150 -0.000007516 -0.000001897 -0.000000789 -0.000001142 -0.000000988 -0.000003516 0.000001007 0.000004581 0.000002049 0.000004247 0.000000450 -0.000000374 -0.000000334 0.000000093 0.000000335 0.000001446 0.000003039 0.000004858 -0.000012256 -0.000008817 -0.000001849 -0.000002490 -0.000000614 0.000000055 -0.000001084 0.000002287 -0.000000974 -0.000005063 -0.000008476 -0.000001137 0.000006946 -0.000009438 -0.000014795 0.000003682 0.000005114 0.000000810 -0.000017139 0.000001708 0.000002993 0.000008155 0.000000165 -0.000003330 -0.000002780 -0.000001200 -0.000000243 -0.000000269 -0.000002314 -0.000000933 0.000001226 -0.000001538 -0.000000933 0.000000109 -0.000007067 0.000026051 0.000004074 -0.000001992 -0.000005136 0.000003468 0.000008887 -0.000016109 0.000003748 0.000003908 0.000000135 0.000001839 0.000006334 0.000004132 -0.000003106 0.000007059 0.000024004 0.000008905 0.000005073 0.000001235 0.000002463 -0.000000053 -0.000001128 0.000000220 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,11,10,12;27,31,35,26,39/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHCCHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s26;s17;s16;s20;/rC:-2.114,-.1951,.9694;-3.0052,.8257,-.807;-3.4294,2.1296,-1.3985;-3.5483,3.0195,-.136;-2.6367,2.3709,.932;-2.6463,2.4901,-2.0842;-4.3633,2.0542,-1.9696;-4.5884,3.0112,.2214;-3.0483,2.4285,1.9489;-2.5804,1.0009,.4728;-2.8944,-.3996,-1.2048;-2.354,-1.0349,-.1107;-3.2743,4.0643,-.3291;-1.624,2.8051,.9475;-2.1348,-2.4234,-.1327;-2.9921,-3.301,.5469;-1.0468,-2.9704,-.8264;-2.7701,-4.6745,.5502;-.8123,-4.3418,-.8476;-1.6779,-5.1794,-.1499;-3.4459,-5.339,1.0868;.0388,-4.746,-1.394;-1.4945,-.4994,2.3022;-1.1094,-1.6201,2.5379;-1.3927,.3997,3.106;1.6977,1.5811,.3159;.6769,1.6307,-.8145;1.0718,1.195,-1.7427;-.2002,1.0348,-.5147;.3527,2.661,-1.0248;1.1789,2.2715,1.5706;.8751,3.3098,1.3703;.3038,1.7091,1.9393;1.9313,2.2799,2.3717;2.1251,.1503,.6157;2.8859,.1119,1.4079;1.2384,-.4094,.962;2.5195,-.3554,-.2767;3.4902,2.6999,-.3684;.0351,-1.9252,-1.6825;-4.3696,-2.6765,1.3865;-1.3929,-6.8909,-.1582; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 120 C1[X(C15H19BCl3IN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,11,10,12;27,31,35,26,39/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHCCHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s26;s17;s16;s20;/rC:-2.114,-.1951,.9694;-3.0052,.8257,-.807;-3.4294,2.1296,-1.3985;-3.5483,3.0195,-.136;-2.6367,2.3709,.932;-2.6463,2.4901,-2.0842;-4.3633,2.0542,-1.9696;-4.5884,3.0112,.2214;-3.0483,2.4285,1.9489;-2.5804,1.0009,.4728;-2.8944,-.3996,-1.2048;-2.354,-1.0349,-.1107;-3.2743,4.0643,-.3291;-1.624,2.8051,.9475;-2.1348,-2.4234,-.1327;-2.9921,-3.301,.5469;-1.0468,-2.9704,-.8264;-2.7701,-4.6745,.5502;-.8123,-4.3418,-.8476;-1.6779,-5.1794,-.1499;-3.4459,-5.339,1.0868;.0388,-4.746,-1.394;-1.4945,-.4994,2.3022;-1.1094,-1.6201,2.5379;-1.3927,.3997,3.106;1.6977,1.5811,.3159;.6769,1.6307,-.8145;1.0718,1.195,-1.7427;-.2002,1.0348,-.5147;.3527,2.661,-1.0248;1.1789,2.2715,1.5706;.8751,3.3098,1.3703;.3038,1.7091,1.9393;1.9313,2.2799,2.3717;2.1251,.1503,.6157;2.8859,.1119,1.4079;1.2384,-.4094,.962;2.5195,-.3554,-.2767;3.4902,2.6999,-.3684;.0351,-1.9252,-1.6825;-4.3696,-2.6765,1.3865;-1.3929,-6.8909,-.1582; coments 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_tBuI_add1.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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 12 15 15 16 16 17 17 18 18 19 19 20 23 23 24 26 26 26 26 27 27 27 28 31 31 31 35 35 35 10 12 23 29 3 10 11 4 6 7 5 8 13 9 10 14 12 15 29 16 17 18 41 19 40 20 21 20 22 42 24 25 37 27 31 35 39 28 29 30 40 32 33 34 36 37 38 1.3764 1.3891 1.5009 2.7162 1.4933 1.3599 1.293 1.5492 1.1016 1.0972 1.5467 1.0999 1.0972 1.0985 1.446 1.102 1.3757 1.4059 3.0143 1.4025 1.4015 1.3914 1.7299 1.3915 1.7308 1.3921 1.0891 1.3919 1.0892 1.7351 1.2082 1.2104 3.0759 1.5239 1.5232 1.5231 2.2211 1.0988 1.102 1.1004 3.2885 1.1002 1.1037 1.099 1.0991 1.1043 1.0989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 12 23 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 11 15 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 24 23 27 27 27 31 31 35 26 26 26 28 28 29 27 1 12 26 26 26 32 32 33 26 26 26 36 36 37 24 17 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 26 26 26 26 26 26 27 27 27 27 27 27 28 29 29 31 31 31 31 31 31 35 35 35 35 35 35 37 40 12 23 29 23 29 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 29 29 16 17 17 18 41 41 19 40 40 20 21 21 20 22 22 19 42 42 24 25 25 37 31 35 39 35 39 39 28 29 30 29 30 30 40 27 27 32 33 34 33 34 34 36 37 38 37 38 38 35 28 100.7355 129.5253 69.4009 129.7309 106.628 110.4296 136.8826 112.6322 101.5717 109.2909 112.826 111.9486 113.4714 107.6775 106.0556 109.451 112.6068 109.2563 111.9448 107.4909 113.3523 101.6002 112.7085 110.9925 108.0943 109.9983 109.4799 136.2121 114.1251 103.0992 114.02 125.6164 120.323 81.7814 124.3788 121.0053 120.9449 118.0481 121.4196 119.7396 118.8364 121.5313 119.6316 118.837 118.8179 120.2908 120.8899 118.7304 120.3358 120.9316 121.4468 119.276 119.2768 119.5275 118.2814 122.19 77.1872 111.6034 111.3799 107.1961 111.0559 107.4783 107.8984 111.9002 108.2836 111.6926 107.5428 108.4083 108.8906 104.3302 162.6165 167.5609 111.8263 108.3149 111.7577 108.8315 108.3404 107.6485 111.6491 108.2101 111.9096 108.1837 108.7175 108.0388 166.6724 141.1754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 23 23 29 29 10 10 23 23 10 10 12 12 29 29 10 23 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 2 1 1 11 11 29 29 11 15 12 12 17 17 12 12 16 16 15 15 41 41 15 15 40 40 15 19 16 16 21 21 17 17 22 22 1 25 23 31 31 31 35 35 35 39 39 39 27 27 27 35 35 35 39 39 39 27 27 27 31 31 31 39 39 39 26 29 30 26 26 28 28 30 30 27 26 36 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 35 35 35 10 10 10 10 10 10 12 12 12 12 23 23 23 23 23 23 29 29 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 15 15 15 15 15 15 29 29 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 40 40 20 20 20 20 20 20 20 20 24 24 37 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 28 28 28 29 29 29 29 29 29 40 37 37 37 2 5 2 5 2 5 11 15 11 15 24 25 24 25 24 25 27 27 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 29 16 17 16 17 16 17 27 27 18 41 18 41 19 40 19 40 20 21 20 21 20 22 20 22 28 28 19 42 19 42 18 42 18 42 37 37 35 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 40 40 1 12 1 12 1 12 17 24 24 24 -1.7903 -176.3737 177.2313 2.6478 82.2856 -92.2979 1.5352 -176.1404 -177.4835 4.8409 -177.8587 1.7673 0.8913 -179.4827 -101.1336 78.4925 97.6834 -28.9942 -14.934 103.4835 -136.7558 168.0949 -73.4876 46.2731 -176.1496 -0.2539 1.6079 177.5036 176.3518 -0.5729 23.618 -94.1305 146.3756 -92.8747 149.3768 29.883 144.9911 27.2427 -92.2512 -142.8921 -23.7502 93.9189 -25.014 94.1278 -148.203 93.9321 -146.9261 -29.2569 -170.2529 15.3428 -49.4436 136.1522 70.1375 -104.2668 -0.6607 177.1503 -57.6474 73.9293 -105.5814 -103.611 76.8783 154.8807 -24.63 -86.2914 34.9913 -178.871 1.9038 0.6534 -178.5717 179.4898 -0.6243 -0.0349 179.851 -0.6173 179.8025 178.6147 -0.9655 -0.5973 179.9358 179.516 0.049 22.9887 -157.1224 -0.0437 -179.7983 179.5339 -0.2207 0.6396 -179.6059 -179.8968 -0.1422 82.5257 -97.0852 74.623 176.106 -65.5375 54.3567 -59.1431 59.2133 179.1075 58.6735 177.03 -63.0759 -55.5959 64.3269 -177.2512 179.4725 -60.6046 57.8172 61.6663 -178.4108 -59.989 178.126 -62.9252 56.0006 -56.8168 62.132 -178.9421 60.734 179.6828 -61.3914 94.7472 -24.0489 -141.6348 29.2549 -104.2875 150.348 16.8055 -92.3798 134.0777 11.2167 -77.4127 43.7082 161.2376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00003 0.00028 0.00049 0.00077 0.00144 0.00166 0.00189 0.00290 0.00374 0.00393 0.00494 0.00606 0.00632 0.00838 0.00882 0.01137 0.01458 0.01514 0.01617 0.01704 0.01827 0.01891 0.02053 0.02283 0.02391 0.02612 0.02780 0.02872 0.02979 0.03280 0.03358 0.03442 0.03663 0.03714 0.04033 0.04063 0.04408 0.04451 0.04526 0.04647 0.04695 0.04767 0.05203 0.05688 0.05987 0.06148 0.06582 0.06633 0.06817 0.07129 0.07740 0.07881 0.08065 0.08868 0.09020 0.09526 0.09885 0.10587 0.10900 0.11003 0.11412 0.11547 0.12315 0.12679 0.13728 0.15154 0.16593 0.17013 0.17209 0.17307 0.17413 0.17730 0.18537 0.19863 0.21405 0.22515 0.22712 0.23291 0.23741 0.24224 0.24712 0.25399 0.26339 0.27439 0.28102 0.28408 0.28793 0.29393 0.29947 0.30472 0.30715 0.32102 0.32715 0.33331 0.33535 0.33958 0.34082 0.34316 0.34349 0.34457 0.34494 0.34549 0.34819 0.34866 0.34896 0.35072 0.35171 0.36267 0.37236 0.37303 0.37514 0.40351 0.41885 0.43618 0.46221 0.47839 0.48776 0.49921 0.52922 0.60741 Angle between quadratic step and forces= 86.14 degrees. 1 2 3 0.00223374 0.00001276 0.00000000 0.00002387 0.00000506 0.00000506 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 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 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 2.60096 2.62496 2.83635 5.13295 2.82193 2.56978 2.44344 2.92761 2.08168 2.07344 2.92283 2.07850 2.07345 2.07594 2.73249 2.08251 2.59974 2.65677 5.69612 2.65025 2.64843 2.62934 3.26900 2.62949 3.27081 2.63062 2.05818 2.63035 2.05823 3.27878 2.28317 2.28724 5.81265 2.87976 2.87840 2.87831 4.19725 2.07645 2.08241 2.07937 6.21429 2.07916 2.08568 2.07686 2.07694 2.08683 2.07661 1.75817 2.26064 1.21127 2.26423 1.86101 1.92736 2.38905 1.96580 1.77276 1.90749 1.96918 1.95387 1.98045 1.87933 1.85102 1.91028 1.96536 1.90688 1.95381 1.87607 1.97837 1.77326 1.96713 1.93718 1.88660 1.91983 1.91078 2.37735 1.99186 1.79942 1.99002 2.19242 2.10003 1.42736 2.17082 2.11194 2.11089 2.06033 2.11917 2.08985 2.07409 2.12112 2.08797 2.07410 2.07376 2.09947 2.10993 2.07224 2.10026 2.11065 2.11965 2.08176 2.08177 2.08615 2.06440 2.13262 1.34717 1.94785 1.94395 1.87093 1.93829 1.87585 1.88318 1.95303 1.88991 1.94940 1.87698 1.89208 1.90050 1.82091 2.83819 2.92449 1.95174 1.89045 1.95054 1.89947 1.89090 1.87882 1.94864 1.88862 1.95319 1.88816 1.89748 1.88563 2.90898 2.46398 -0.03125 -3.07830 3.09327 0.04621 1.43615 -1.61090 0.02679 -3.07423 -3.09767 0.08449 -3.10422 0.03085 0.01556 -3.13256 -1.76511 1.36995 1.70490 -0.50604 -0.26065 1.80613 -2.38684 2.93381 -1.28260 0.80762 -3.07439 -0.00443 0.02806 3.09802 3.07792 -0.01000 0.41221 -1.64289 2.55474 -1.62097 2.60712 0.52156 2.53057 0.47547 -1.61009 -2.49394 -0.41452 1.63919 -0.43658 1.64284 -2.58663 1.63942 -2.56434 -0.51063 -2.97147 0.26778 -0.86295 2.37630 1.22413 -1.81980 -0.01153 3.09186 -1.00614 1.29031 -1.84274 -1.80835 1.34178 2.70318 -0.42987 -1.50607 0.61071 -3.12189 0.03323 0.01140 -3.11666 3.13269 -0.01090 -0.00061 3.13899 -0.01077 3.13815 3.11741 -0.01685 -0.01042 3.14047 3.13314 0.00086 0.40123 -2.74230 -0.00076 -3.13807 3.13346 -0.00385 0.01116 -3.13471 -3.13979 -0.00248 1.44035 -1.69446 1.30242 3.07363 -1.14385 0.94870 -1.03224 1.03347 3.12602 1.02405 3.08976 -1.10088 -0.97033 1.12272 -3.09362 3.13239 -1.05775 1.00910 1.07628 -3.11386 -1.04701 3.10888 -1.09825 0.97740 -0.99164 1.08441 -3.12313 1.06001 3.13606 -1.07148 1.65365 -0.41973 -2.47199 0.51060 -1.82016 2.62407 0.29331 -1.61233 2.34010 0.19577 -1.35111 0.76285 2.81413 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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7.958782 6.432638 8.076905 7.125004 7.772888 6.063750 7.457413 9.683056 5.420763 0.000000 6.828257 7.909851 9.330286 10.142108 9.408252 9.658319 9.597828 10.411865 9.696936 8.005493 6.744324 5.934494 11.116863 9.761567 4.528683 3.992727 3.992040 2.703797 2.703692 1.735057 2.858897 2.859533 6.849419 5.927066 7.987994 9.030549 8.793874 8.600354 8.022820 9.748609 9.672260 10.560970 9.013188 10.077332 7.909028 8.354629 7.084323 7.617959 10.764373 5.387055 5.385912 0.000000 C15H19BCl3IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,11,10,12;27,31,35,26,39/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHCCHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s26;s17;s16;s20;/rC:-.8666,-1.5481,-.7933;-.5264,-2.6397,1.1263;.2781,-3.6843,1.8275;.8697,-4.4744,.6334;.8639,-3.5009,-.5686;1.0626,-3.1972,2.4281;-.3246,-4.3023,2.5048;.2227,-5.3344,.4067;.6247,-3.9891,-1.5232;-.177,-2.573,-.1862;-1.4215,-1.7638,1.448;-1.6413,-1.0942,.2666;1.8744,-4.8632,.8413;1.8203,-2.9664,-.6877;-2.6147,-.0822,.1947;-3.8556,-.3155,-.4157;-2.3691,1.1927,.7222;-4.8162,.6864,-.5122;-3.3196,2.2063,.6484;-4.5343,1.9401,.0231;-5.7728,.4859,-.9929;-3.1085,3.1898,1.0659;-.7837,-1.0458,-2.2052;-1.4529,-.0973,-2.54;-.035,-1.6093,-2.9713;2.8715,.4688,-.5291;2.3363,-.2219,.7194;2.2609,.4697,1.5699;1.3215,-.5922,.5015;2.9692,-1.0713,1.0172;3.0632,-.5153,-1.6759;3.7145,-1.3547,-1.39;2.0738,-.9129,-1.9607;3.4946,-.0291,-2.5621;1.9784,1.6295,-.9476;2.378,2.1515,-1.8284;.985,1.2238,-1.2087;1.8457,2.3582,-.1358;4.869,1.2944,-.0176;-.8527,1.5245,1.4879;-4.2193,-1.8839,-1.0485;-5.7258,3.1967,-.0859; 0.2204593 0.0752318 0.0615180 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 455 455 455 455 455 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -2449.25618338975 -2449.25618339 1 0.7570 2.253667888633e+03 -1.106696723703e+04 3.678528451350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572420100 LenY= 1572203410 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7570 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12664 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.08D-14 1.00D-09 XBig12= 2.68D+02 4.23D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.08D-14 1.00D-09 XBig12= 2.29D+01 9.65D-01. 126 vectors produced by pass 2 Test12= 7.08D-14 1.00D-09 XBig12= 8.98D-01 1.78D-01. 126 vectors produced by pass 3 Test12= 7.08D-14 1.00D-09 XBig12= 1.76D-02 1.52D-02. 126 vectors produced by pass 4 Test12= 7.08D-14 1.00D-09 XBig12= 2.40D-04 1.30D-03. 126 vectors produced by pass 5 Test12= 7.08D-14 1.00D-09 XBig12= 2.92D-06 1.63D-04. 126 vectors produced by pass 6 Test12= 7.08D-14 1.00D-09 XBig12= 2.64D-08 1.38D-05. 72 vectors produced by pass 7 Test12= 7.08D-14 1.00D-09 XBig12= 2.64D-10 1.46D-06. 24 vectors produced by pass 8 Test12= 7.08D-14 1.00D-09 XBig12= 2.67D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 7.08D-14 1.00D-09 XBig12= 2.39D-14 1.22D-08. 3 vectors produced by pass 10 Test12= 7.08D-14 1.00D-09 XBig12= 3.17D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 984 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.689 -23.764 260.083 17.654 4.817 201.783 304.388 -13.834 286.579 24.475 13.638 247.520 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 C C C C C H H H H N N N H H C C C C C C H H B H H C C H H H C H H H C H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 35 35 35 -0.01049 -0.01553 0.00090 -0.00028 -0.00668 -0.00129 -0.00077 0.00005 0.00192 0.04293 0.02269 0.06722 0.00000 0.00315 -0.01262 0.01054 0.01231 0.00060 -0.00008 0.00137 0.00014 0.00014 0.04516 -0.00609 -0.00615 -0.00077 0.00019 -0.00000 0.00004 0.00001 0.00538 -0.00004 -0.00007 -0.00001 0.00428 -0.00006 -0.00006 0.00002 0.00000 -0.00034 0.00455 0.00014 -11.78729 -17.45970 1.01735 -0.31672 -7.50429 -5.75812 -3.45080 0.23321 8.58633 13.86936 7.33260 21.71765 0.00473 14.08978 -14.18977 11.84378 13.83967 0.67044 -0.09360 1.53857 0.62099 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0.211 0.7809 -0.4028 0.7608 -0.5088 -0.0026 -0.0024 0.005 -0.346 -0.322 0.668 -0.123 -0.115 0.238 -0.115 -0.108 0.223 4 C 13 0.6736 0.6356 0.3771 -0.2844 -0.248 0.9261 -0.6821 0.7311 -0.0137 -0.0054 -0.0023 0.0078 -0.73 -0.312 1.041 -0.26 -0.111 0.372 -0.243 -0.104 0.347 5 C 13 0.571 0.8134 0.111 0.6681 -0.3818 -0.6387 0.4771 -0.4388 0.7614 -0.002 -0.0011 0.003 -1.052 -0.574 1.626 -0.375 -0.205 0.58 -0.351 -0.192 0.542 6 H 1 0.8127 0.5183 0.2664 -0.541 0.5012 0.6753 -0.2165 0.693 -0.6877 -0.0015 -0.0011 0.0026 -0.798 -0.593 1.391 -0.285 -0.211 0.496 -0.266 -0.198 0.464 7 H 1 0.4256 0.399 0.8122 0.8767 0.0406 -0.4794 -0.2243 0.916 -0.3325 -0.0018 -0.0016 0.0034 -0.946 -0.85 1.796 -0.338 -0.303 0.641 -0.316 -0.284 0.599 8 H 1 0.8511 0.4865 0.1974 -0.0758 -0.2582 0.9631 -0.5196 0.8346 0.1828 -0.0039 -0.003 0.0069 -2.08 -1.597 3.677 -0.742 -0.57 1.312 -0.694 -0.533 1.227 9 H 1 -0.4772 0.2166 0.8517 -0.5271 0.7049 -0.4746 0.7032 0.6754 0.2222 -0.171 -0.1645 0.3355 -6.595 -6.343 12.939 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7545 24.7507 30.4407 34.0364 38.0042 57.0793 59.9184 68.0861 76.9011 119.4129 131.6059 156.4890 167.4669 176.0702 194.5015 208.4486 211.5241 234.6111 251.0922 259.5089 264.7945 268.9761 272.3315 289.5674 330.3445 339.2847 348.9413 388.2854 390.1286 401.7070 404.2478 443.6937 448.4189 515.1236 524.3784 534.4296 554.7003 561.1895 607.9135 621.6476 636.1656 647.5076 682.6766 749.7486 779.4187 793.9541 796.9007 828.8390 838.7500 850.4181 866.1012 895.4050 905.7355 910.0479 913.3384 942.1493 949.0622 951.6000 973.7962 1026.4780 1045.9049 1048.9453 1070.4094 1090.5232 1107.4499 1141.7821 1167.5036 1176.2888 1191.1839 1198.0302 1205.7266 1220.9917 1234.3095 1239.0256 1263.8763 1264.9080 1309.1324 1322.9661 1325.2268 1351.8033 1386.4827 1394.1379 1399.2772 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Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C15H19BCl3IN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.25506999999993 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chk=4tay_tBuI_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_tBuI_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1172 A 1031 A 1031 1608 1172 106 105 2685.5563683473 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0416546940 0.000000 2.234266 0.000000 3.569516 1.493301 0.000000 3.689560 2.357580 1.549226 0.000000 2.618909 2.355308 2.473418 1.546697 0.000000 4.100979 2.128451 1.101575 2.211182 3.018544 0.000000 4.330819 2.169117 1.097216 2.226667 3.391185 1.775218 0.000000 4.118583 2.888046 2.178241 1.099897 2.173509 3.059301 2.401412 0.000000 2.952183 3.188394 3.382261 2.223976 1.098543 4.053532 4.150103 2.386591 0.000000 1.376367 1.359867 2.344534 2.320031 1.445974 2.959822 3.202118 2.852559 2.106123 0.000000 2.319025 1.293012 2.592431 3.641499 3.508230 3.030791 2.960364 4.066629 4.238790 2.207799 0.000000 1.389068 2.090645 3.581765 4.226763 3.573002 4.050419 4.127376 4.634030 4.088889 2.129827 1.375725 0.000000 4.601606 3.284729 2.216046 1.097222 2.205585 2.439825 2.813811 1.771752 2.813589 3.241798 4.564846 5.186196 0.000000 3.040028 2.984000 3.036395 2.218722 1.102018 3.214873 4.071459 3.059014 1.781357 2.096475 4.064071 4.049497 2.436943 0.000000 2.486085 3.430628 4.899837 5.623521 4.936673 5.311594 5.328180 5.973380 5.358038 3.505871 2.412916 1.405900 6.589983 5.363352 0.000000 3.255162 4.343137 5.785079 6.381602 5.695987 6.370187 6.073791 6.519072 5.898759 4.322151 3.390541 2.444330 7.422577 6.270286 1.402452 0.000000 3.473653 4.271534 5.658085 6.527891 5.843700 5.827302 6.128003 7.029995 6.391884 4.450938 3.188370 2.442763 7.395672 6.069309 1.401489 2.404053 0.000000 4.546620 5.670086 7.108326 7.763726 7.056997 7.634632 7.359574 7.904781 7.244775 5.679117 4.622777 3.722480 8.797439 7.577378 2.436663 1.391389 2.787257 0.000000 4.710738 5.613665 7.002240 7.885492 7.180184 7.181055 7.401134 8.334774 7.658752 5.780448 4.472505 3.722254 8.774540 7.413477 2.437221 2.789107 1.391467 2.428386 0.000000 5.127035 6.185032 7.618924 8.409585 7.687407 7.968726 7.927628 8.700307 8.010170 6.276787 5.043684 4.199457 9.382250 8.059761 2.793627 2.396057 2.394920 1.392064 1.391924 0.000000 5.314840 6.464072 7.871267 8.448133 7.753738 8.484678 8.052472 8.472333 7.825269 6.428070 5.472904 4.599078 9.510859 8.346568 3.421495 2.156600 3.876398 1.089145 3.416410 2.163525 0.000000 5.561557 6.376059 7.700787 8.645990 7.950989 7.749027 8.121098 9.175784 8.495767 6.585705 5.246944 4.598291 9.472694 8.078801 3.421912 3.878272 2.157167 3.416743 1.089168 2.163855 4.318400 0.000000 1.500932 3.702107 4.934678 4.748272 3.379468 5.431795 5.744475 5.121239 3.333453 2.603201 3.777379 2.616786 5.560504 3.573789 3.168678 3.629389 4.011772 4.704079 5.015005 5.286652 5.357855 5.834890 0.000000 2.345212 4.556796 5.910825 5.884223 4.565028 6.373334 6.663718 6.238509 4.527403 3.646598 4.322397 2.984347 6.724503 4.730410 2.971298 3.214571 3.625687 4.004772 4.353980 4.496207 4.625436 5.152562 1.208204 0.000000 2.332217 4.253667 5.237520 4.692628 3.187396 5.734063 6.109275 5.035269 2.862858 2.950535 4.634332 3.650964 5.363744 3.240152 4.360071 4.775163 5.190508 5.846176 6.200794 6.465998 6.420727 6.984091 1.210356 2.117261 0.000000 4.255679 4.893753 5.433897 5.458316 4.448639 5.045454 6.494812 6.447435 5.090086 4.320055 5.227172 4.841634 5.594873 3.595929 5.561072 6.773613 5.436288 7.690823 6.537196 7.570730 8.656696 6.760804 4.296934 4.802570 4.327875 0.000000 3.782230 3.769125 4.177565 4.499059 3.818185 3.659814 5.188193 5.541037 4.706410 3.558643 4.126658 4.097232 4.665835 3.127033 4.980653 6.295771 4.913405 7.314401 6.155489 7.236334 8.318031 6.434740 4.355042 4.999751 4.601002 1.523905 0.000000 4.408793 4.199312 4.610133 5.220730 4.721267 3.952000 5.507311 6.260619 5.667908 4.276087 4.308540 4.401365 5.396307 4.134923 5.095837 6.478529 4.762181 7.380288 5.916689 7.122532 8.432603 6.040219 5.081163 5.568306 5.496951 2.186049 1.098812 0.000000 2.716242 2.827969 3.522458 3.910552 3.132876 3.250317 4.526293 4.868785 4.015425 2.577153 3.129344 3.014256 4.320016 2.701762 3.980964 5.265043 4.105530 6.350969 5.421559 6.397877 7.329716 5.852176 3.458906 4.146515 3.864596 2.142490 1.101963 1.775289 0.000000 4.268293 3.832883 3.837473 4.016939 3.584651 3.185128 4.847786 5.107859 4.523659 3.688013 4.465798 4.671290 3.950699 2.796077 5.730141 7.014441 5.806032 8.126602 7.101228 8.146156 9.104248 7.422827 4.946600 5.758298 5.022255 2.184646 1.100355 1.783759 1.791720 0.000000 4.157997 5.024999 5.483861 5.081175 3.870006 5.295039 6.579984 5.969085 4.247013 4.117262 5.606253 5.122565 5.162747 2.920511 5.993721 7.035470 6.178782 8.055039 7.317725 8.163207 8.918682 7.702917 3.919220 4.617024 3.531864 1.523183 2.520238 3.485512 2.789285 2.751477 0.000000 4.623811 5.095891 5.252403 4.681770 3.661496 5.000490 6.338091 5.590975 4.062569 4.251660 5.882177 5.612189 4.546883 2.584347 6.647443 7.702945 6.925324 8.815311 8.143324 8.994194 9.672285 8.557874 4.581874 5.441126 4.077272 2.185585 2.762603 3.768564 3.144061 2.535796 1.100244 0.000000 3.226813 4.390034 5.025432 4.567570 3.177960 5.049911 6.097556 5.346105 3.428440 3.312175 4.955870 4.335413 4.847218 2.429290 5.226633 6.156468 5.600975 7.220039 6.754695 7.466135 8.028832 7.269770 2.871035 3.665914 2.439978 2.143543 2.780134 3.796290 2.594430 3.113618 1.103693 1.792376 0.000000 4.945315 6.048800 6.555486 6.071354 4.790412 6.391648 7.649787 6.904039 4.999738 5.059297 6.577106 5.959311 6.129982 3.865807 6.702679 7.662557 6.830951 8.589772 7.857327 8.661701 9.413376 8.192973 4.411912 4.948053 3.888804 2.183804 3.485225 4.340977 3.797991 3.764775 1.099026 1.783079 1.778058 0.000000 4.267864 5.366634 6.231198 6.401979 5.263705 5.960746 7.239349 7.308400 5.807950 4.783894 5.367724 4.689844 6.735435 4.605924 5.032985 6.172632 4.677517 6.873561 5.563141 6.591987 7.835180 5.689046 4.045721 4.158282 4.317281 1.523136 2.516854 2.786203 2.732630 3.483752 2.511393 3.480661 2.738488 2.767004 0.000000 5.028520 6.334133 7.199377 7.227532 5.985775 6.961043 8.229908 8.104346 6.393325 5.616509 6.364005 5.574774 7.522446 5.273061 5.831741 6.851270 5.473495 7.458957 6.212900 7.159134 8.361058 6.289397 4.512355 4.498833 4.612251 2.182446 3.482219 3.793496 3.751323 4.339753 2.757622 3.777813 3.082360 2.557385 1.099069 0.000000 3.359274 4.760622 5.814427 5.989654 4.769465 5.725178 6.785492 6.797187 5.234852 4.100166 4.666430 3.800953 6.484279 4.304312 4.078378 5.141034 3.870300 5.867589 4.789977 5.700332 6.801378 5.078972 3.045114 3.075920 3.489123 2.142590 2.762912 3.149222 2.517173 3.762910 2.749824 3.759208 2.513318 3.114395 1.104304 1.784642 0.000000 4.800813 5.674371 6.543929 6.944609 5.956515 6.168371 7.486288 7.880662 6.610872 5.330080 5.493071 4.923412 7.287256 5.353142 5.095095 6.303345 4.456322 6.878827 5.226723 6.395719 7.891856 5.165280 4.773192 4.763448 5.226670 2.185548 2.762035 2.578453 3.063622 3.788550 3.480020 4.341713 3.752635 3.782127 1.098894 1.786244 1.782865 0.000000 6.448106 6.774650 7.019122 7.049588 6.272088 6.375310 8.041061 8.106160 6.942335 6.359752 7.146375 6.940456 6.900852 5.281875 7.612167 8.880793 7.276437 9.716860 8.266039 9.425523 10.716863 8.270814 6.497294 6.947345 6.419110 2.221086 3.042509 3.162637 4.051308 3.205738 3.047213 3.199069 4.057187 3.180374 3.054926 3.196594 4.063089 3.207094 0.000000 3.826847 4.192534 5.340858 6.299425 5.694786 5.181315 5.938331 7.026398 6.453620 4.477519 3.337325 2.995153 6.975523 5.660901 2.712686 4.003365 1.730839 4.518041 2.693552 3.984085 5.607183 2.835541 4.500061 4.383479 5.511274 4.364907 3.716188 3.288458 3.190729 4.643975 5.431774 6.118078 5.137931 6.141254 3.736004 4.672069 3.277106 3.257761 5.920871 0.000000 3.379181 4.351831 5.633710 5.952928 5.355823 6.458292 5.800231 5.809936 5.303062 4.190351 3.751647 2.999852 7.041402 6.146435 2.714093 1.729880 4.003055 2.692625 4.518677 3.983778 2.834082 5.607804 3.720774 3.615243 4.613183 7.488969 6.990261 7.374907 5.896792 7.523453 7.436544 7.958782 6.432638 8.076905 7.125004 7.772888 6.063750 7.457413 9.683056 5.420763 0.000000 6.828257 7.909851 9.330286 10.142108 9.408252 9.658319 9.597828 10.411865 9.696936 8.005493 6.744324 5.934494 11.116863 9.761567 4.528683 3.992727 3.992040 2.703797 2.703692 1.735057 2.858897 2.859533 6.849419 5.927066 7.987994 9.030549 8.793874 8.600354 8.022820 9.748609 9.672260 10.560970 9.013188 10.077332 7.909028 8.354629 7.084323 7.617959 10.764373 5.387055 5.385912 0.000000 C15H19BCl3IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.25506999999993 AuxInfo=1/0/N:4,3,5,18,19,20,16,17,2,15,1,23,42,41,40,11,10,12;27,31,35,26,39/E:(4,5)(7,8)(14,15);(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2;/rA:42nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHBHHCCHHHCHHHCHHHIClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;;s26;s27;s27;s27;s26;s31;s31;s31;s26;s35;s35;s35;s26;s17;s16;s20;/rC:-.8666,-1.5481,-.7933;-.5264,-2.6397,1.1263;.2781,-3.6843,1.8275;.8697,-4.4744,.6334;.8639,-3.5009,-.5686;1.0626,-3.1972,2.4281;-.3246,-4.3023,2.5048;.2227,-5.3344,.4067;.6247,-3.9891,-1.5232;-.177,-2.573,-.1862;-1.4215,-1.7638,1.448;-1.6413,-1.0942,.2666;1.8744,-4.8632,.8413;1.8203,-2.9664,-.6877;-2.6147,-.0822,.1947;-3.8556,-.3155,-.4157;-2.3691,1.1927,.7222;-4.8162,.6864,-.5122;-3.3196,2.2063,.6484;-4.5343,1.9401,.0231;-5.7728,.4859,-.9929;-3.1085,3.1898,1.0659;-.7837,-1.0458,-2.2052;-1.4529,-.0973,-2.54;-.035,-1.6093,-2.9713;2.8715,.4688,-.5291;2.3363,-.2219,.7194;2.2609,.4697,1.5699;1.3215,-.5922,.5015;2.9692,-1.0713,1.0172;3.0632,-.5153,-1.6759;3.7145,-1.3547,-1.39;2.0738,-.9129,-1.9607;3.4946,-.0291,-2.5621;1.9784,1.6295,-.9476;2.378,2.1515,-1.8284;.985,1.2238,-1.2087;1.8457,2.3582,-.1358;4.869,1.2944,-.0176;-.8527,1.5245,1.4879;-4.2193,-1.8839,-1.0485;-5.7258,3.1967,-.0859; 0.2204593 0.0752318 0.0615180 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1144 1144 1144 1144 1144 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -2450.05288879448 -2450.17769038547 -0.124801590990 -2450.56310214150 -0.385411756035 -2450.56421569746 -0.001113555956 -2450.56435146525 -0.000135767790 -2450.56436675509 -0.000015289840 -2450.56436870969 -0.000001954603 -2450.56436907802 -0.000000368329 -2450.56436917995 -0.000000101925 -2450.56436922362 -0.000000043671 -2450.56436923986 -0.000000016243 -2450.56436924230 -0.000000002439 -2450.56436924298 -0.000000000677 -2450.56436924326 -0.000000000286 -2450.56436924334 -0.000000000075 -2450.56436924336 -0.000000000017 -2450.56436924 16 0.7577 2.260021031032e+03 -1.107596822035e+04 3.679868106423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570091890 LenY= 1568717134 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7577 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 C C C C C H H H H N N N H H C C C C C C H H B H H C C H H H C H H H C H H H I Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 35 35 35 -0.02347 -0.00836 0.00059 -0.00035 -0.00440 -0.00134 -0.00082 0.00005 0.00189 0.01852 0.00959 0.03205 0.00000 0.00315 -0.00879 0.00825 0.00958 0.00097 0.00038 0.00054 0.00015 0.00014 0.00982 -0.00665 -0.00679 -0.00046 0.00007 -0.00000 0.00004 0.00000 0.00415 -0.00004 -0.00012 -0.00001 0.00310 -0.00006 -0.00010 0.00003 0.00000 -0.00045 0.00520 0.00012 -26.38459 -9.40333 0.66869 -0.38970 -4.95015 -5.98665 -3.66101 0.21073 8.43454 5.98492 3.09815 10.35436 0.01565 14.06955 -9.88163 9.27721 10.76963 1.09235 0.43105 0.60836 0.68037 0.64709 14.07831 -29.74252 -30.35520 -0.51918 0.08420 -0.01054 0.17329 0.01298 4.66984 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2450.5643692 S2=0.757681 S2-1=0. S2A=0.750038 RMSD=5.142e-09 Dipole=-1.5657828,0.7152187,-0.3809418 Quadrupole=-2.2456999,8.1206367,-5.8749368,-14.3792493,0.3806834,0.4615306 PG=C01 [X(C15H19B1Cl3I1N3)] 0 -2.1140074831 -0.1950746088 0.9693932748 0 -3.0052080272 0.8256912169 -0.807047572 0 -3.4294166241 2.1295813168 -1.3985413966 0 -3.5482691109 3.0195462279 -0.1360288492 0 -2.6367487019 2.3708613043 0.9319645332 0 -2.6462551638 2.4901183606 -2.0842082491 0 -4.3632943684 2.0541920294 -1.9695688651 0 -4.5884487186 3.0112185477 0.2213640928 0 -3.0483227585 2.4284873333 1.9488628663 0 -2.5803629853 1.0008816375 0.4728174838 0 -2.8944324399 -0.3996365082 -1.20476591 0 -2.3539727699 -1.0349006182 -0.1107080208 0 -3.2742772878 4.0643103326 -0.3291427143 0 -1.6240211384 2.8051260672 0.9474939684 0 -2.1347907559 -2.4234361126 -0.1326917806 0 -2.992054966 -3.3009789442 0.5469323862 0 -1.0467833474 -2.9703858341 -0.8264197138 0 -2.7700531741 -4.6745396389 0.5501703545 0 -0.8123442435 -4.3417977136 -0.8475845384 0 -1.6778824867 -5.1793916991 -0.1499227311 0 -3.4458825912 -5.3389881968 1.0868253173 0 0.0387525386 -4.7460207416 -1.3939582282 0 -1.4944673571 -0.4994139494 2.3021890762 0 -1.1094209269 -1.6201063406 2.5378675451 0 -1.3926789736 0.3997392759 3.1060074399 0 1.6976716384 1.5811241405 0.3159242944 0 0.6769341051 1.6307229987 -0.8145277361 0 1.0718453423 1.1949666559 -1.7427247344 0 -0.2001703529 1.0347949976 -0.5147291037 0 0.3526653919 2.6609724227 -1.0248088155 0 1.1789018906 2.2715432048 1.5706298091 0 0.875055251 3.3098419124 1.370256676 0 0.3037777237 1.7090911878 1.939334975 0 1.9312854629 2.2798578297 2.3716959238 0 2.1251311146 0.1502627606 0.6156883816 0 2.8859378714 0.1119047637 1.4079347675 0 1.2384123594 -0.409429031 0.9620434199 0 2.519493047 -0.3553704078 -0.2767134215 0 3.4902344293 2.6999055253 -0.3683796256 0 0.0350897973 -1.9252056978 -1.6825468112 0 -4.3695627569 -2.6764699767 1.3865420183 0 -1.3928761134 -6.8908599703 -0.1582255969