Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 12-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 105 105 499 (5D, 7F) def2SVP 138 138 C1[X(C24H21BIP)] C1[X(C24H21BIP)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 456.9460309999998 0 1 AuxInfo=1/0/N:44,9,20,31,40,42,5,7,16,18,27,29,38,39,3,4,14,15,25,26,37,2,13,24,35,48,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.4,27.4/rA:48nP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HC3C3C3C3HC3HC3HHHI/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s1;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s35;/rC:.0146,.0274,1.0272;-1.1267,1.244,.2826;-2.428,1.3344,.7949;-.7438,2.0745,-.7754;-3.3329,2.2407,.2503;-2.7315,.695,1.6272;-1.6535,2.9835,-1.3161;.2691,2.0161,-1.1801;-2.9473,3.0669,-.8065;-4.3449,2.3053,.6557;-1.3458,3.6304,-2.1405;-3.658,3.7793,-1.2311;1.6532,.3288,.2706;2.5052,1.2487,.8935;2.061,-.2959,-.9137;3.7462,1.5449,.3344;2.1885,1.7248,1.8254;3.3033,.0033,-1.4707;1.4106,-1.0247,-1.4019;4.1457,.9241,-.8489;4.4061,2.2613,.8281;3.6159,-.4902,-2.3933;5.1198,1.155,-1.2857;-.517,-1.5678,.2646;-1.2569,-1.6326,-.9212;-.1467,-2.7517,.9119;-1.6108,-2.8703,-1.4579;-1.5627,-.7144,-1.4286;-.4951,-3.9867,.3701;.409,-2.699,1.8529;-1.2276,-4.047,-.8157;-2.1915,-2.9143,-2.3819;-.2009,-4.9063,.8804;-1.5075,-5.0152,-1.2368;.0512,.117,2.8891;-.8613,-.5078,3.3007;1.4183,-.4304,3.6334;2.3624,.4781,4.1134;1.6302,-1.8009,3.7834;3.5181,.0157,4.7424;2.1952,1.5586,3.9953;2.7858,-2.2633,4.4136;.8863,-2.5172,3.4052;3.7298,-1.3551,4.8929;4.2622,.7314,5.1211;2.9526,-3.3437,4.532;4.6408,-1.7195,5.3893;-.2428,2.2278,3.4742; /usr/local/CompChem/Gaussian/g16/g16 Output=6fos_I.log chk=6fos_I.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 43 44 45 46 47 48 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 12 12 12 12 1 12 1 12 1 1 1 127 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 0 0 0 0 1 0 1 0 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /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 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 35 37 37 38 38 39 39 40 40 42 42 44 2 13 24 35 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 48 38 39 40 41 42 43 44 45 44 46 47 1.8268 1.8298 1.8463 1.8645 1.4015 1.3984 1.3917 1.0925 1.3952 1.0923 1.3957 1.092 1.3931 1.0921 1.0922 1.4001 1.3997 1.393 1.0933 1.3939 1.0921 1.3946 1.092 1.3943 1.092 1.0923 1.3992 1.3992 1.3947 1.0927 1.3929 1.0941 1.3942 1.0922 1.3952 1.0921 1.0923 1.18 1.65 2.21 1.3954 1.3948 1.3947 1.0997 1.3951 1.0998 1.3952 1.0997 1.3948 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 13 13 24 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 36 36 37 35 35 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 35 35 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 13 24 35 24 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 48 37 48 48 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 106.332 103.1332 112.7842 103.2628 112.7955 117.3636 118.2986 122.1944 119.5065 120.1784 119.914 119.9069 120.1072 120.1654 119.7272 120.1405 119.7196 120.1396 120.1855 119.6546 120.1599 119.8813 120.0448 120.0736 117.9831 122.4983 119.4965 120.2143 119.2787 120.5055 120.1321 120.1678 119.6988 120.0712 119.7554 120.1729 120.131 119.7176 120.1507 119.9537 120.0382 120.0074 122.8384 117.631 119.5294 120.0922 120.1715 119.736 120.2679 119.4437 120.2849 120.1292 119.7504 120.1202 120.0173 119.8374 120.1432 119.9582 120.0056 120.0345 107.9206 116.7921 107.9206 107.9206 108.0886 107.9206 119.9811 120.0249 119.994 119.9942 119.993 120.0128 120.0047 120.0113 119.984 120.0086 120.0105 119.9808 120.0 119.992 120.008 119.9985 119.9972 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 24 24 35 35 2 2 24 24 35 35 2 2 13 13 35 35 2 2 2 13 13 13 24 24 24 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 36 36 48 48 35 35 39 39 35 35 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 3 4 3 4 3 4 14 15 14 15 14 15 25 26 25 26 25 26 36 37 48 36 37 48 36 37 48 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 -173.0371 7.2112 78.6712 -101.0805 -48.9131 131.3352 89.4588 -88.8219 -162.3417 19.3776 -34.6582 147.0611 20.1472 -160.2573 -90.4418 89.1537 144.7941 -35.6104 82.9627 -155.3301 -33.623 -156.5484 -34.8413 86.8658 -36.6994 85.0078 -153.2851 -179.5168 0.7811 0.2418 -179.4604 179.6473 -0.5186 -0.1015 179.7326 -0.1786 -179.9626 179.5235 -0.2605 -0.1022 179.8363 -179.937 0.0015 -0.0261 -179.8492 179.757 -0.0661 0.1666 179.9896 -179.7716 0.0514 -177.989 2.4598 0.345 -179.2062 177.8828 -2.5309 -0.3728 179.2135 -0.0712 -179.8205 179.4744 -0.2749 0.1273 179.8257 -179.4609 0.2375 -0.177 -179.8657 179.5712 -0.1175 0.149 179.8378 -179.5481 0.1407 179.0136 -1.1937 -0.5745 179.2182 -178.6889 1.9974 0.9205 -178.3932 -0.057 179.7741 -179.8507 -0.0196 -0.6336 179.8991 178.6742 -0.7931 0.3487 179.884 -179.4818 0.0535 -0.0039 -179.539 179.4618 -0.0734 102.1581 -77.8724 -136.1347 43.8347 -19.549 160.4205 -179.9964 -0.0151 0.0341 -179.9846 -179.9563 0.031 0.0131 -179.9995 -0.0568 -179.9777 179.9619 0.041 -0.0376 179.9881 179.975 0.0007 0.0323 -179.9729 179.9532 -0.052 0.0149 -179.9798 179.9892 -0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 527 A 499 A 876 527 2829.2714006877 48 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 24 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00246 0.00674 0.00979 0.01091 0.01499 0.01579 0.01677 0.01759 0.02040 0.02097 0.02110 0.02126 0.02132 0.02134 0.02135 0.02143 0.02150 0.02152 0.02154 0.02155 0.02155 0.02157 0.02157 0.02158 0.02161 0.02161 0.02164 0.02164 0.02166 0.02167 0.02167 0.02170 0.02172 0.02176 0.02179 0.02204 0.02214 0.02259 0.02328 0.02588 0.04186 0.05612 0.06753 0.07102 0.08306 0.09777 0.10290 0.15275 0.15786 0.15869 0.15953 0.15982 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16021 0.16023 0.16046 0.16086 0.16342 0.17071 0.17334 0.17902 0.19850 0.21436 0.21562 0.21981 0.22000 0.22004 0.22014 0.22022 0.22068 0.22080 0.22180 0.23136 0.23395 0.23531 0.23741 0.24265 0.24565 0.24928 0.26082 0.26210 0.26612 0.30278 0.32594 0.33645 0.33725 0.33726 0.33788 0.34176 0.34548 0.34552 0.34554 0.34560 0.34563 0.34573 0.34576 0.34577 0.34582 0.34584 0.34590 0.34659 0.34775 0.35255 0.35969 0.42006 0.42036 0.42115 0.42139 0.42169 0.42360 0.42694 0.43197 0.45472 0.45742 0.46095 0.46165 0.46220 0.46248 0.46326 0.46459 0.46496 0.46523 0.46535 0.46567 0.46702 0.46788 0.46875 0.47952 -1.69682341e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 3.43787 3.44916 3.44877 3.74491 2.64518 2.64609 2.63304 2.06247 2.63148 2.06461 2.63414 2.06295 2.63586 2.06332 2.06394 2.65052 2.64440 2.63021 2.06400 2.63503 2.06183 2.63586 2.06313 2.63220 2.06340 2.06387 2.64393 2.65267 2.63486 2.06309 2.63008 2.06335 2.63245 2.06335 2.63593 2.06302 2.06388 2.30137 3.02095 4.28527 2.65620 2.65299 2.63320 2.06700 2.63632 2.06569 2.63802 2.06504 2.63399 2.06522 2.06489 1.83729 1.84695 1.98430 1.85484 2.05102 1.87566 2.08692 2.10506 2.09063 2.09265 2.09662 2.09385 2.09535 2.09672 2.09110 2.09740 2.08751 2.09824 2.09480 2.09038 2.09800 2.09552 2.09401 2.09363 2.06384 2.13485 2.08424 2.09663 2.09635 2.09016 2.09717 2.10172 2.08430 2.09850 2.08574 2.09894 2.09801 2.08682 2.09835 2.09171 2.09590 2.09557 2.11505 2.08184 2.08506 2.09713 2.09868 2.08737 2.09554 2.10323 2.08441 2.09750 2.08742 2.09826 2.09849 2.08412 2.10055 2.09263 2.09523 2.09532 1.76886 1.88703 1.92447 1.98700 1.87969 2.00249 2.14892 2.08502 2.04642 2.12124 2.08490 2.07705 2.12299 2.07761 2.08248 2.09605 2.09220 2.09493 2.09457 2.09308 2.09552 2.08484 2.09847 2.09982 -2.66418 0.51406 1.65918 -1.44577 -0.39531 2.78293 1.25761 -1.85932 -3.07133 0.09492 -0.97157 2.19468 -0.15054 3.04466 -2.09805 1.09715 1.97534 -1.11264 1.00909 3.10294 -0.97827 -3.11754 -1.02369 1.17829 -1.02872 1.06513 -3.01608 -3.09962 0.05420 0.00563 -3.12373 3.09950 -0.04752 -0.00537 3.13080 -0.00221 -3.13467 3.12718 -0.00528 0.00167 3.13882 -3.13452 0.00263 -0.00151 -3.13658 3.13089 -0.00418 0.00178 3.13685 -3.13535 -0.00028 -3.13255 0.01885 -0.01489 3.13652 3.13031 -0.01058 0.01367 -3.12723 0.00567 -3.13475 3.13749 -0.00294 -0.00323 3.13853 3.13767 -0.00376 0.00487 -3.13968 -3.13790 0.00073 -0.00610 3.13846 3.13533 -0.00331 -3.08897 0.05093 -0.00108 3.13882 3.09296 -0.04728 0.00404 -3.13620 -0.00079 3.14015 -3.14070 0.00024 -0.00516 -3.13882 3.13510 0.00143 -0.00030 3.14011 -3.14123 -0.00082 0.00328 -3.13713 3.13687 -0.00354 1.17793 -1.88067 3.12881 0.07020 -0.97759 2.24699 -3.03791 0.10342 0.02241 -3.11945 3.04736 -0.07925 -0.01606 3.14052 -0.01011 3.13561 3.13174 -0.00572 -0.00261 -3.14106 3.12396 -0.01449 -0.00931 -3.13971 3.12815 -0.00225 0.01553 -3.13726 -3.12920 0.00119 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 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0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00005 0.00006 0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 3.43787 3.44915 3.44879 3.74485 2.64519 2.64609 2.63304 2.06248 2.63148 2.06461 2.63414 2.06295 2.63586 2.06332 2.06393 2.65052 2.64440 2.63021 2.06399 2.63503 2.06183 2.63586 2.06313 2.63220 2.06339 2.06387 2.64394 2.65267 2.63486 2.06309 2.63008 2.06335 2.63245 2.06335 2.63593 2.06302 2.06388 2.30137 3.02096 4.28531 2.65620 2.65299 2.63320 2.06700 2.63631 2.06569 2.63802 2.06504 2.63400 2.06522 2.06489 1.83728 1.84695 1.98431 1.85487 2.05097 1.87568 2.08689 2.10508 2.09063 2.09265 2.09662 2.09385 2.09535 2.09672 2.09110 2.09740 2.08751 2.09824 2.09480 2.09038 2.09799 2.09552 2.09401 2.09363 2.06381 2.13488 2.08424 2.09664 2.09635 2.09015 2.09717 2.10172 2.08430 2.09850 2.08573 2.09895 2.09801 2.08683 2.09835 2.09171 2.09591 2.09556 2.11505 2.08186 2.08505 2.09713 2.09868 2.08737 2.09555 2.10324 2.08440 2.09750 2.08742 2.09826 2.09849 2.08412 2.10055 2.09263 2.09524 2.09532 1.76892 1.88704 1.92443 1.98702 1.87964 2.00249 2.14890 2.08503 2.04643 2.12124 2.08490 2.07705 2.12299 2.07761 2.08249 2.09604 2.09221 2.09493 2.09457 2.09310 2.09551 2.08484 2.09847 2.09981 -2.66424 0.51403 1.65909 -1.44583 -0.39542 2.78284 1.25717 -1.85984 -3.07176 0.09442 -0.97198 2.19419 -0.15038 3.04481 -2.09791 1.09729 1.97551 -1.11248 1.00909 3.10300 -0.97823 -3.11758 -1.02367 1.17828 -1.02874 1.06518 -3.01606 -3.09960 0.05423 0.00563 -3.12372 3.09948 -0.04753 -0.00536 3.13081 -0.00221 -3.13466 3.12717 -0.00529 0.00166 3.13881 -3.13453 0.00263 -0.00151 -3.13659 3.13089 -0.00419 0.00178 3.13686 -3.13535 -0.00027 -3.13263 0.01879 -0.01489 3.13653 3.13040 -0.01048 0.01367 -3.12721 0.00567 -3.13475 3.13748 -0.00295 -0.00323 3.13853 3.13765 -0.00377 0.00487 -3.13968 -3.13790 0.00073 -0.00610 3.13846 3.13532 -0.00331 -3.08897 0.05094 -0.00107 3.13884 3.09297 -0.04727 0.00404 -3.13620 -0.00079 3.14015 -3.14071 0.00023 -0.00516 -3.13883 3.13509 0.00142 -0.00030 3.14010 -3.14124 -0.00084 0.00328 -3.13712 3.13688 -0.00353 1.17789 -1.88071 3.12886 0.07027 -0.97758 2.24701 -3.03789 0.10346 0.02242 -3.11942 3.04733 -0.07928 -0.01608 3.14050 -0.01011 3.13561 3.13173 -0.00573 -0.00260 -3.14105 3.12397 -0.01448 -0.00932 -3.13972 3.12814 -0.00226 0.01554 -3.13725 -3.12920 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001675 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.938209e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 35 37 37 38 38 39 39 40 40 42 42 44 2 13 24 35 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 48 38 39 40 41 42 43 44 45 44 46 47 1.8192 1.8252 1.825 1.9817 1.3998 1.4003 1.3933 1.0914 1.3925 1.0925 1.3939 1.0917 1.3948 1.0919 1.0922 1.4026 1.3994 1.3918 1.0922 1.3944 1.0911 1.3948 1.0918 1.3929 1.0919 1.0922 1.3991 1.4037 1.3943 1.0917 1.3918 1.0919 1.393 1.0919 1.3949 1.0917 1.0922 1.2178 1.5986 2.2677 1.4056 1.4039 1.3934 1.0938 1.3951 1.0931 1.396 1.0928 1.3938 1.0929 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 13 13 24 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 36 36 37 35 35 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 35 35 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 13 24 35 24 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 48 37 48 48 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 105.2687 105.8222 113.6923 106.2743 117.5147 107.4675 119.5714 120.6109 119.7845 119.8998 120.1277 119.9687 120.0548 120.1333 119.8113 120.1722 119.6053 120.2204 120.0232 119.7701 120.2063 120.0647 119.9779 119.9564 118.2492 122.3177 119.4182 120.1283 120.1118 119.7576 120.1589 120.4198 119.4214 120.2353 119.5041 120.2605 120.2072 119.5662 120.2266 119.8462 120.0863 120.0673 121.1837 119.2807 119.465 120.1568 120.2455 119.5976 120.0658 120.5064 119.4277 120.1781 119.6005 120.2214 120.2347 119.4112 120.3525 119.8991 120.048 120.0528 101.3481 108.1191 110.2639 113.8464 107.6982 114.7345 123.124 119.4628 117.2514 121.5379 119.456 119.0061 121.6386 119.0385 119.3175 120.0947 119.8741 120.0307 120.0102 119.9248 120.0647 119.4524 120.2336 120.3108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 24 24 35 35 2 2 24 24 35 35 2 2 13 13 35 35 2 2 2 13 13 13 24 24 24 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 36 36 48 48 35 35 39 39 35 35 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 3 4 3 4 3 4 14 15 14 15 14 15 25 26 25 26 25 26 36 37 48 36 37 48 36 37 48 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 -152.6462 29.4534 95.0641 -82.8362 -22.6496 159.45 72.0557 -106.5311 -175.9745 5.4387 -55.6671 125.7461 -8.6251 174.4464 -120.2095 62.8619 113.1788 -63.7497 57.8165 177.7856 -56.0505 -178.622 -58.6529 67.511 -58.9415 61.0275 -172.8086 -177.5952 3.1054 0.3228 -178.9767 177.5882 -2.7225 -0.3077 179.3816 -0.1265 -179.6031 179.174 -0.3026 0.0957 179.8411 -179.5947 0.1508 -0.0865 -179.7127 179.3869 -0.2393 0.1019 179.7282 -179.6424 -0.0161 -179.4818 1.0803 -0.8529 179.7092 179.3538 -0.6062 0.783 -179.177 0.325 -179.6082 179.7649 -0.1683 -0.1853 179.8245 179.7751 -0.2152 0.279 -179.8906 -179.7884 0.0421 -0.3492 179.8203 179.641 -0.1895 -176.9848 2.9181 -0.0618 179.8411 177.2137 -2.7088 0.2317 -179.6908 -0.0451 179.9173 -179.9487 0.0137 -0.2955 -179.8414 179.6279 0.082 -0.017 179.9149 -179.9791 -0.0472 0.1877 -179.7442 179.7293 -0.2026 67.4903 -107.7547 179.2674 4.0224 -56.0117 128.7433 -174.0595 5.9256 1.2838 -178.7312 174.6009 -4.5405 -0.9202 179.9384 -0.5792 179.6572 179.4357 -0.3279 -0.1493 -179.9694 178.9897 -0.8304 -0.5332 -179.8921 179.2299 -0.1289 0.89 -179.7517 -179.2902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0465277140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.9460309999998 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AuxInfo=1/0/N:44,9,20,31,40,42,5,7,16,18,27,29,38,39,3,4,14,15,25,26,37,2,13,24,35,48,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.4,27.4/rA:48nP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HC3C3C3C3HC3HC3HHHI/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s1;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s35;/rC:-.3847,.5019,-.0312;-2.1748,.6513,-.3194;-2.7248,.1701,-1.5132;-2.9983,1.2813,.6216;-4.0867,.326,-1.763;-2.0911,-.3367,-2.2432;-4.3588,1.4339,.3666;-2.5769,1.65,1.5598;-4.903,.9573,-.826;-4.5117,-.0569,-2.6928;-4.9972,1.9235,1.1047;-5.971,1.0736,-1.0229;-.1942,.4306,1.7827;-.5942,-.7383,2.4468;.3061,1.506,2.5252;-.4763,-.8308,3.8305;-.9908,-1.5828,1.8788;.4202,1.4074,3.9114;.6095,2.4279,2.0267;.0334,.2398,4.5651;-.7848,-1.7478,4.3363;.8145,2.2514,4.481;.1265,.164,5.6507;.3387,2.092,-.5593;-.4302,3.0515,-1.2268;1.7062,2.3281,-.3478;.1593,4.2325,-1.6763;-1.4943,2.8799,-1.4005;2.2871,3.5108,-.796;2.3232,1.5887,.1668;1.5162,4.4635,-1.4621;-.449,4.9745,-2.1974;3.3521,3.6822,-.6281;1.976,5.3887,-1.8163;.4772,-.9277,-1.0991;.1944,-.5836,-2.2326;2.0452,-.9034,-.7886;2.586,-1.249,.4619;2.9351,-.4268,-1.7643;3.9443,-1.1002,.7349;1.9285,-1.644,1.2417;4.2978,-.2812,-1.5033;2.5459,-.1505,-2.7477;4.806,-.6093,-.2475;4.3348,-1.3722,1.7186;4.9654,.0929,-2.2834;5.8719,-.4934,-.0365;-.5365,-2.9184,-.7098; 0.1466725 0.1425783 0.1125702 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= 523 522 522 522 523 MxSgAt= 48 MxSgA2= 48. 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= 522 521 522 522 522 MxSgAt= 48 MxSgA2= 48. 1 -2.04156526e+00 1.51012058e+00 1.04174087e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 15 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 5 1 6 6 6 6 1 6 1 6 1 1 1 53 0.003141997 -0.003317506 -0.045007525 -0.000574556 0.001133603 -0.001847105 -0.000511709 -0.001505552 -0.001620727 0.000943562 -0.001679977 0.000819213 0.000085434 -0.001206036 0.000099078 -0.000424532 0.000391252 0.000366173 -0.000537873 -0.000046734 -0.000092376 0.000039607 0.000273296 0.000326699 0.000881769 -0.000300819 0.000225914 0.000319429 -0.000023207 0.000164871 0.000105024 -0.000101079 0.000168854 0.000087843 0.000038644 0.000132663 -0.001341919 0.002256314 0.000420605 -0.000152511 0.000973069 0.001090765 -0.000907209 -0.000704151 0.000015498 -0.000329588 -0.000195191 0.000035935 0.002254033 0.001199480 -0.004066500 -0.000193889 -0.000180807 0.000228140 0.000315859 0.000061732 -0.000259925 -0.000408154 0.000069383 0.000417805 -0.000338236 -0.000222505 0.000198754 -0.000155279 -0.000031708 0.000099001 -0.000073281 -0.000035195 0.000036072 0.000121808 0.002182525 0.010457884 -0.000118107 0.002626617 -0.000451917 -0.000041724 -0.000520833 0.000132038 0.000920645 0.000267103 0.000432087 -0.000171257 -0.000171512 0.000294559 -0.000386854 -0.000200256 -0.000363501 -0.001900270 -0.001883338 -0.007881254 0.000320069 0.000041335 0.000519270 0.000173690 0.000286251 0.000198963 -0.000009790 0.000223655 0.000066702 0.000061225 0.000085104 0.000035063 0.021018069 -0.006874455 0.039966292 -0.017364908 -0.008077362 0.001068732 -0.020696384 0.011747993 -0.021439269 0.013601662 -0.006200146 0.005110466 0.006232137 -0.001875600 0.004416007 0.002954199 0.002599604 0.001431212 0.003627089 -0.007946629 0.003397835 0.000682316 -0.006470076 0.000157785 0.004820071 0.003657751 0.009072356 0.005069862 -0.002078647 0.002636348 -0.002800652 -0.003082080 -0.001365610 -0.000356908 0.004278650 -0.000034379 -0.003992496 0.001321269 -0.001972335 -0.013989317 0.019216772 0.002162786 0.045007525 0.006980368 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1590.15101365279 -1590.15101464860 -0.000000995809 -1590.15101473716 -0.000000088556 -1590.15101474080 -0.000000003642 -1590.15101474231 -0.000000001509 -1590.15101474241 -0.000000000101 -1590.15101474237 0.000000000042 -1590.15101474 7 1.393853492559e+03 -9.287117826994e+03 3.480089667822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572295568 LenY= 1572017312 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT37688.100S 2025-07-12T05:49:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H B H C C C C H C H C H H H I 0.563473 -0.168726 0.027912 -0.005099 -0.014537 0.045110 -0.013891 0.036298 -0.004839 0.032094 0.027770 0.030992 -0.175351 0.057407 -0.009229 -0.014708 0.022326 -0.014956 0.030264 -0.004051 0.031373 0.027331 0.031214 -0.168657 -0.018664 0.033975 -0.012296 0.037971 -0.002752 -0.015710 -0.007591 0.031240 0.030016 0.033530 -0.235395 -0.008251 0.059273 -0.059064 -0.081656 -0.012841 0.028728 -0.010059 0.033622 -0.030078 0.011588 0.010714 0.014749 -0.200571 -0.00000 -77.27927 -10.33257 -10.33160 -10.33111 -10.32733 -10.32652 -10.32552 -10.32433 -10.32360 -10.32346 -10.32280 -10.32193 -10.32189 -10.32135 -10.32104 -10.31973 -10.31946 -10.31916 -10.31865 -10.29134 -10.28980 -10.28910 -10.28562 -10.28520 -10.27412 -6.90520 -6.84902 -6.73148 -4.92385 -4.91456 -4.91406 -4.88336 -4.88333 -4.88008 -1.95810 -1.95533 -1.95486 -1.94695 -1.94694 -0.98079 -0.96969 -0.96882 -0.93315 -0.89660 -0.86092 -0.85944 -0.85723 -0.85414 -0.85355 -0.82339 -0.82123 -0.77772 -0.74202 -0.71861 -0.71569 -0.71133 -0.70442 -0.70351 -0.67932 -0.67517 -0.66873 -0.62856 -0.62717 -0.61428 -0.59714 -0.56995 -0.56622 -0.56254 -0.55408 -0.55205 -0.55001 -0.53928 -0.52709 -0.52573 -0.52522 -0.52363 -0.51854 -0.51465 -0.51322 -0.49010 -0.48264 -0.47812 -0.47571 -0.46843 -0.45663 -0.45155 -0.44678 -0.44540 -0.44244 -0.43120 -0.42834 -0.40935 -0.40221 -0.38676 -0.36611 -0.36004 -0.35594 -0.35187 -0.34755 -0.34610 -0.34077 -0.31722 -0.30656 -0.29168 -0.28876 0.01825 0.02229 0.02458 0.03405 0.04695 0.04920 0.05893 0.07522 0.11508 0.12259 0.13014 0.13875 0.14881 0.15651 0.15757 0.16994 0.17302 0.17647 0.17999 0.18635 0.18842 0.19354 0.19771 0.20097 0.20417 0.20813 0.21515 0.21910 0.22339 0.22468 0.22513 0.23284 0.23576 0.24169 0.24977 0.25456 0.25901 0.27344 0.30567 0.32316 0.32856 0.33397 0.34843 0.35012 0.35262 0.35761 0.35816 0.36122 0.36851 0.37414 0.37765 0.37978 0.38733 0.39049 0.39284 0.40948 0.41910 0.42528 0.43311 0.44212 0.44633 0.44839 0.45502 0.45594 0.46645 0.47459 0.47681 0.48477 0.48708 0.49046 0.50086 0.50386 0.50741 0.51513 0.51835 0.52195 0.52441 0.52773 0.53079 0.53890 0.54461 0.54642 0.54984 0.55175 0.55515 0.55809 0.55854 0.56031 0.56294 0.57179 0.57617 0.57942 0.58469 0.59090 0.59803 0.59937 0.60394 0.61184 0.61820 0.62655 0.63661 0.63877 0.64506 0.64785 0.65347 0.66067 0.66985 0.67138 0.67341 0.68362 0.69029 0.69560 0.70895 0.71131 0.71526 0.72343 0.72390 0.72768 0.73090 0.73514 0.74131 0.74497 0.75054 0.75144 0.75492 0.75573 0.76364 0.76404 0.76850 0.77114 0.78021 0.78375 0.78877 0.79293 0.79490 0.80050 0.80446 0.80952 0.81052 0.81375 0.81852 0.82732 0.82852 0.82974 0.83836 0.84073 0.84115 0.84565 0.85061 0.86233 0.86514 0.87435 0.87983 0.88474 0.89192 0.89611 0.90194 0.91259 0.91989 0.92412 0.92530 0.94042 0.94529 0.95019 0.96337 0.97043 0.98504 0.99680 1.00451 1.02185 1.02322 1.02856 1.04700 1.05408 1.05799 1.06699 1.08159 1.08512 1.08894 1.11762 1.14648 1.15626 1.16639 1.17684 1.19108 1.19929 1.21049 1.21910 1.23056 1.23724 1.27331 1.27603 1.28194 1.28438 1.30242 1.30878 1.31277 1.31644 1.32282 1.32382 1.33568 1.34430 1.34791 1.35456 1.35611 1.35937 1.36880 1.37809 1.38028 1.38142 1.38979 1.39170 1.39792 1.40726 1.41434 1.41663 1.43412 1.43853 1.45313 1.46225 1.53108 1.59693 1.59923 1.61317 1.62964 1.63584 1.65482 1.65893 1.68034 1.70984 1.73447 1.74051 1.74524 1.74934 1.76353 1.77195 1.77378 1.77649 1.78286 1.78619 1.78882 1.79006 1.80969 1.81574 1.81883 1.82121 1.82534 1.82633 1.82665 1.83404 1.83546 1.83766 1.84155 1.84637 1.85319 1.85817 1.86215 1.87231 1.87508 1.87948 1.88640 1.89504 1.90356 1.90955 1.91958 1.92228 1.93805 1.94496 1.94687 1.96308 1.96555 1.98537 2.00073 2.01202 2.01442 2.01738 2.02137 2.02224 2.02559 2.02977 2.04278 2.04638 2.04970 2.05532 2.05832 2.06304 2.06731 2.06941 2.07495 2.08012 2.09221 2.09997 2.11159 2.12225 2.14967 2.15614 2.17747 2.18493 2.18537 2.19187 2.21628 2.22042 2.22379 2.22794 2.23879 2.25118 2.26341 2.27007 2.27311 2.28362 2.31500 2.31989 2.34523 2.35626 2.35766 2.36208 2.36471 2.37392 2.37603 2.37742 2.38087 2.38294 2.40445 2.40939 2.41205 2.41406 2.41859 2.42662 2.42892 2.43166 2.44345 2.44950 2.45547 2.45695 2.48317 2.49327 2.54162 2.59821 2.60146 2.60383 2.64071 2.64963 2.68331 2.68749 2.69026 2.69332 2.70013 2.70127 2.71164 2.71243 2.71383 2.73337 2.74533 2.75210 2.79941 2.80098 2.80480 2.81189 2.81397 2.82056 2.83298 2.83952 2.89824 2.90198 2.91129 2.94461 2.95417 2.95886 2.96003 2.96439 2.96607 2.97500 2.99010 2.99755 3.09766 3.11089 3.11511 3.15116 3.18936 3.19327 3.19587 3.22379 3.27517 3.27662 3.28085 3.33068 3.67592 3.68421 3.68629 3.71621 18.94712 18.99131 19.20925 56.76917 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H B H C C C C H C H C H H H I 0.501744 -0.185390 0.016367 0.006716 -0.014003 0.054835 -0.016060 0.032945 -0.003853 0.033475 0.029964 0.032833 -0.179234 0.023878 -0.011335 -0.020419 0.034036 -0.014247 0.038306 -0.004592 0.034249 0.028425 0.032017 -0.172584 -0.001779 0.012740 -0.014880 0.036956 -0.021136 0.040798 -0.003815 0.028115 0.031509 0.030820 -0.102636 -0.050303 0.026689 -0.033070 -0.045814 -0.008487 0.012878 -0.017374 0.014830 -0.032357 0.012962 0.012660 0.014642 -0.222021 -0.00000 -7.39188364e-01 2.54916437e+00 1.03543797e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8788 6.4793 2.6318 7.2414 -169.8870 -187.1331 -171.7236 2.6274 3.9863 -7.7666 6.3609 -10.8852 4.5243 2.6274 3.9863 -7.7666 -74.6019 -66.5705 30.8417 -2.1982 -7.7213 -29.5953 -17.1200 -40.9415 -8.4615 -7.0858 -5707.8109 -4522.2227 -3203.3265 46.9853 102.2915 214.8404 -76.7643 73.5475 99.0083 -1830.4960 -1601.4849 -1317.9865 12.3411 -11.4553 58.1806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1590.1510147 3.986E-9 2.445E-6 7.3940913,1.8226835,-9.2167749,-0.1164852,1.0122663,-4.7978306 C01 [X(C24H21B1I1P1)] -0.05333 -0.8727158 -2.7115112 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Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 138 C1[X(C24H21BIP)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 0 0 0 0 0 456.9460309999998 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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 43 44 45 46 47 48 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 12 12 12 12 1 12 1 12 1 1 1 127 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 0 0 0 0 1 0 1 0 1 1 1 5 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6fos_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 35 37 37 38 38 39 39 40 40 42 42 44 2 13 24 35 3 4 5 6 7 8 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 48 38 39 40 41 42 43 44 45 44 46 47 1.8192 1.8252 1.825 1.9817 1.3998 1.4003 1.3933 1.0914 1.3925 1.0925 1.3939 1.0917 1.3948 1.0919 1.0922 1.4026 1.3994 1.3918 1.0922 1.3944 1.0911 1.3948 1.0918 1.3929 1.0919 1.0922 1.3991 1.4037 1.3943 1.0917 1.3918 1.0919 1.393 1.0919 1.3949 1.0917 1.0922 1.2178 1.5986 2.2677 1.4056 1.4039 1.3934 1.0938 1.3951 1.0931 1.396 1.0928 1.3938 1.0929 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 13 13 24 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 36 36 37 35 35 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 35 35 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 13 24 35 24 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 48 37 48 48 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 105.2687 105.8222 113.6923 106.2743 117.5147 107.4675 119.5714 120.6109 119.7845 119.8998 120.1277 119.9687 120.0548 120.1333 119.8113 120.1722 119.6053 120.2204 120.0232 119.7701 120.2063 120.0647 119.9779 119.9564 118.2492 122.3177 119.4182 120.1283 120.1118 119.7576 120.1589 120.4198 119.4214 120.2353 119.5041 120.2605 120.2072 119.5662 120.2266 119.8462 120.0863 120.0673 121.1837 119.2807 119.465 120.1568 120.2455 119.5976 120.0658 120.5064 119.4277 120.1781 119.6005 120.2214 120.2347 119.4112 120.3525 119.8991 120.048 120.0528 101.3481 108.1191 110.2639 113.8464 107.6982 114.7345 123.124 119.4628 117.2514 121.5379 119.456 119.0061 121.6386 119.0385 119.3175 120.0947 119.8741 120.0307 120.0102 119.9248 120.0647 119.4524 120.2336 120.3108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 24 24 35 35 2 2 24 24 35 35 2 2 13 13 35 35 2 2 2 13 13 13 24 24 24 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 26 26 1 1 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 36 36 48 48 35 35 39 39 35 35 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 2 2 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 35 35 35 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 3 4 3 4 3 4 14 15 14 15 14 15 25 26 25 26 25 26 36 37 48 36 37 48 36 37 48 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 38 39 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 -152.6462 29.4534 95.0641 -82.8362 -22.6496 159.45 72.0557 -106.5311 -175.9745 5.4387 -55.6671 125.7461 -8.6251 174.4464 -120.2095 62.8619 113.1788 -63.7497 57.8165 177.7856 -56.0505 -178.622 -58.6529 67.511 -58.9415 61.0275 -172.8086 -177.5952 3.1054 0.3228 -178.9767 177.5882 -2.7225 -0.3077 179.3816 -0.1265 -179.6031 179.174 -0.3026 0.0957 179.8411 -179.5947 0.1508 -0.0865 -179.7127 179.3869 -0.2393 0.1019 179.7282 -179.6424 -0.0161 -179.4818 1.0803 -0.8529 179.7092 179.3538 -0.6062 0.783 -179.177 0.325 -179.6082 179.7649 -0.1683 -0.1853 179.8245 179.7751 -0.2152 0.279 -179.8906 -179.7884 0.0421 -0.3492 179.8203 179.641 -0.1895 -176.9848 2.9181 -0.0618 179.8411 177.2137 -2.7088 0.2317 -179.6908 -0.0451 179.9173 -179.9487 0.0137 -0.2955 -179.8414 179.6279 0.082 -0.017 179.9149 -179.9791 -0.0472 0.1877 -179.7442 179.7293 -0.2026 67.4903 -107.7547 179.2674 4.0224 -56.0117 128.7433 -174.0595 5.9256 1.2838 -178.7312 174.6009 -4.5405 -0.9202 179.9384 -0.5792 179.6572 179.4357 -0.3279 -0.1493 -179.9694 178.9897 -0.8304 -0.5332 -179.8921 179.2299 -0.1289 0.89 -179.7517 -179.2902 0.0682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00246 0.00566 0.00779 0.01003 0.01252 0.01300 0.01364 0.01487 0.01778 0.01781 0.01781 0.01812 0.01842 0.01848 0.01854 0.01877 0.02170 0.02189 0.02212 0.02281 0.02479 0.02483 0.02514 0.02539 0.02587 0.02629 0.02649 0.02653 0.02689 0.02789 0.02801 0.02814 0.02921 0.02964 0.02972 0.02977 0.03022 0.03023 0.03029 0.03042 0.03250 0.04040 0.05324 0.05947 0.06263 0.07318 0.09520 0.10484 0.10973 0.11040 0.11062 0.11076 0.11546 0.11633 0.11663 0.11746 0.11962 0.12024 0.12048 0.12059 0.12224 0.12266 0.12278 0.12308 0.12723 0.12764 0.12857 0.12914 0.13734 0.14187 0.15120 0.16659 0.17608 0.17744 0.18004 0.18101 0.18952 0.19223 0.19291 0.19357 0.19422 0.19434 0.19437 0.19453 0.19497 0.22414 0.23067 0.24613 0.24993 0.25412 0.26035 0.27041 0.28542 0.28953 0.29118 0.29523 0.30836 0.36053 0.36210 0.36240 0.36293 0.36426 0.36449 0.36454 0.36457 0.36463 0.36467 0.36500 0.36525 0.36579 0.36644 0.36667 0.36682 0.36784 0.36888 0.36988 0.37097 0.42534 0.42852 0.42942 0.43037 0.43376 0.43441 0.43483 0.43621 0.48566 0.48868 0.48959 0.49119 0.49162 0.49238 0.49268 0.49360 0.52385 0.52791 0.52799 0.52840 Angle between quadratic step and forces= 79.08 degrees. 1 2 0.00037085 0.00000008 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 3.43787 3.44916 3.44877 3.74491 2.64518 2.64609 2.63304 2.06247 2.63148 2.06461 2.63414 2.06295 2.63586 2.06332 2.06394 2.65052 2.64440 2.63021 2.06400 2.63503 2.06183 2.63586 2.06313 2.63220 2.06340 2.06387 2.64393 2.65267 2.63486 2.06309 2.63008 2.06335 2.63245 2.06335 2.63593 2.06302 2.06388 2.30137 3.02095 4.28527 2.65620 2.65299 2.63320 2.06700 2.63632 2.06569 2.63802 2.06504 2.63399 2.06522 2.06489 1.83729 1.84695 1.98430 1.85484 2.05102 1.87566 2.08692 2.10506 2.09063 2.09265 2.09662 2.09385 2.09535 2.09672 2.09110 2.09740 2.08751 2.09824 2.09480 2.09038 2.09800 2.09552 2.09401 2.09363 2.06384 2.13485 2.08424 2.09663 2.09635 2.09016 2.09717 2.10172 2.08430 2.09850 2.08574 2.09894 2.09801 2.08682 2.09835 2.09171 2.09590 2.09557 2.11505 2.08184 2.08506 2.09713 2.09868 2.08737 2.09554 2.10323 2.08441 2.09750 2.08742 2.09826 2.09849 2.08412 2.10055 2.09263 2.09523 2.09532 1.76886 1.88703 1.92447 1.98700 1.87969 2.00249 2.14892 2.08502 2.04642 2.12124 2.08490 2.07705 2.12299 2.07761 2.08248 2.09605 2.09220 2.09493 2.09457 2.09308 2.09552 2.08484 2.09847 2.09982 -2.66418 0.51406 1.65918 -1.44577 -0.39531 2.78293 1.25761 -1.85932 -3.07133 0.09492 -0.97157 2.19468 -0.15054 3.04466 -2.09805 1.09715 1.97534 -1.11264 1.00909 3.10294 -0.97827 -3.11754 -1.02369 1.17829 -1.02872 1.06513 -3.01608 -3.09962 0.05420 0.00563 -3.12373 3.09950 -0.04752 -0.00537 3.13080 -0.00221 -3.13467 3.12718 -0.00528 0.00167 3.13882 -3.13452 0.00263 -0.00151 -3.13658 3.13089 -0.00418 0.00178 3.13685 -3.13535 -0.00028 -3.13255 0.01885 -0.01489 3.13652 3.13031 -0.01058 0.01367 -3.12723 0.00567 -3.13475 3.13749 -0.00294 -0.00323 3.13853 3.13767 -0.00376 0.00487 -3.13968 -3.13790 0.00073 -0.00610 3.13846 3.13533 -0.00331 -3.08897 0.05093 -0.00108 3.13882 3.09296 -0.04728 0.00404 -3.13620 -0.00079 3.14015 -3.14070 0.00024 -0.00516 -3.13882 3.13510 0.00143 -0.00030 3.14011 -3.14123 -0.00082 0.00328 -3.13713 3.13687 -0.00354 1.17793 -1.88067 3.12881 0.07020 -0.97759 2.24699 -3.03791 0.10342 0.02241 -3.11945 3.04736 -0.07925 -0.01606 3.14052 -0.01011 3.13561 3.13174 -0.00572 -0.00261 -3.14106 3.12396 -0.01449 -0.00931 -3.13971 3.12815 -0.00225 0.01553 -3.13726 -3.12920 0.00119 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 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0.1466725 0.1425783 0.1125702 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= 522 521 522 522 522 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1590.15101474234 -1590.15101474 1 1.393853492954e+03 -9.287117807051e+03 3.480089647483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572295568 LenY= 1572017312 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. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14459 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= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 1.77D+02 4.13D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 1.99D+01 4.77D-01. 144 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 4.01D-01 6.53D-02. 144 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 6.43D-03 9.31D-03. 144 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 6.32D-05 8.08D-04. 144 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 4.77D-07 8.70D-05. 138 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 3.03D-09 5.22D-06. 59 vectors produced by pass 7 Test12= 4.14D-14 1.00D-09 XBig12= 1.66D-11 2.92D-07. 3 vectors produced by pass 8 Test12= 4.14D-14 1.00D-09 XBig12= 8.96D-14 2.04D-08. 2 vectors produced by pass 9 Test12= 4.14D-14 1.00D-09 XBig12= 5.48D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1066 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.734 20.971 287.664 13.247 -18.827 295.022 373.809 30.990 335.516 17.894 -17.303 357.737 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT17514.300S 2025-07-12T06:14:17.000 -77.27927 -10.33257 -10.33160 -10.33111 -10.32734 -10.32652 -10.32552 -10.32433 -10.32360 -10.32346 -10.32280 -10.32193 -10.32189 -10.32135 -10.32104 -10.31973 -10.31946 -10.31916 -10.31865 -10.29134 -10.28980 -10.28910 -10.28562 -10.28520 -10.27412 -6.90520 -6.84902 -6.73148 -4.92385 -4.91456 -4.91406 -4.88336 -4.88333 -4.88008 -1.95810 -1.95533 -1.95486 -1.94695 -1.94694 -0.98079 -0.96969 -0.96882 -0.93315 -0.89660 -0.86092 -0.85944 -0.85723 -0.85415 -0.85355 -0.82339 -0.82123 -0.77772 -0.74202 -0.71861 -0.71569 -0.71133 -0.70442 -0.70351 -0.67932 -0.67517 -0.66873 -0.62856 -0.62717 -0.61428 -0.59714 -0.56995 -0.56622 -0.56254 -0.55408 -0.55205 -0.55001 -0.53928 -0.52709 -0.52573 -0.52522 -0.52363 -0.51854 -0.51465 -0.51322 -0.49010 -0.48264 -0.47812 -0.47571 -0.46843 -0.45663 -0.45155 -0.44678 -0.44540 -0.44244 -0.43120 -0.42834 -0.40935 -0.40221 -0.38676 -0.36611 -0.36004 -0.35594 -0.35187 -0.34755 -0.34610 -0.34077 -0.31722 -0.30656 -0.29168 -0.28876 0.01825 0.02229 0.02458 0.03405 0.04695 0.04920 0.05893 0.07522 0.11508 0.12259 0.13014 0.13875 0.14881 0.15651 0.15757 0.16994 0.17302 0.17647 0.17999 0.18635 0.18842 0.19354 0.19771 0.20097 0.20417 0.20813 0.21515 0.21910 0.22339 0.22468 0.22513 0.23284 0.23576 0.24169 0.24977 0.25456 0.25901 0.27344 0.30567 0.32316 0.32855 0.33397 0.34843 0.35012 0.35262 0.35761 0.35816 0.36122 0.36851 0.37414 0.37765 0.37978 0.38733 0.39049 0.39284 0.40948 0.41910 0.42528 0.43311 0.44212 0.44633 0.44839 0.45502 0.45594 0.46645 0.47459 0.47681 0.48477 0.48708 0.49046 0.50086 0.50386 0.50741 0.51513 0.51835 0.52195 0.52441 0.52773 0.53079 0.53890 0.54461 0.54642 0.54984 0.55175 0.55515 0.55809 0.55854 0.56031 0.56294 0.57179 0.57617 0.57942 0.58469 0.59090 0.59803 0.59937 0.60394 0.61184 0.61820 0.62655 0.63661 0.63877 0.64506 0.64785 0.65347 0.66067 0.66985 0.67138 0.67341 0.68362 0.69029 0.69560 0.70895 0.71131 0.71526 0.72343 0.72390 0.72768 0.73090 0.73514 0.74131 0.74497 0.75054 0.75144 0.75492 0.75573 0.76364 0.76404 0.76850 0.77114 0.78021 0.78375 0.78877 0.79293 0.79490 0.80050 0.80446 0.80952 0.81052 0.81375 0.81852 0.82732 0.82852 0.82974 0.83836 0.84073 0.84115 0.84565 0.85061 0.86233 0.86514 0.87435 0.87983 0.88474 0.89192 0.89611 0.90194 0.91259 0.91989 0.92412 0.92530 0.94042 0.94529 0.95019 0.96337 0.97043 0.98504 0.99680 1.00451 1.02185 1.02322 1.02856 1.04700 1.05408 1.05799 1.06699 1.08159 1.08512 1.08894 1.11762 1.14648 1.15626 1.16639 1.17684 1.19108 1.19929 1.21049 1.21910 1.23056 1.23724 1.27331 1.27603 1.28194 1.28438 1.30242 1.30878 1.31277 1.31644 1.32282 1.32382 1.33568 1.34430 1.34791 1.35456 1.35611 1.35937 1.36880 1.37809 1.38028 1.38142 1.38979 1.39170 1.39792 1.40726 1.41434 1.41663 1.43412 1.43853 1.45313 1.46225 1.53108 1.59693 1.59923 1.61317 1.62964 1.63584 1.65482 1.65893 1.68034 1.70984 1.73447 1.74051 1.74524 1.74934 1.76353 1.77195 1.77378 1.77649 1.78286 1.78619 1.78882 1.79006 1.80969 1.81574 1.81883 1.82121 1.82534 1.82633 1.82665 1.83404 1.83546 1.83766 1.84155 1.84637 1.85319 1.85817 1.86215 1.87231 1.87508 1.87948 1.88640 1.89504 1.90356 1.90955 1.91958 1.92228 1.93805 1.94496 1.94687 1.96308 1.96555 1.98537 2.00073 2.01202 2.01442 2.01738 2.02137 2.02224 2.02559 2.02977 2.04278 2.04638 2.04970 2.05532 2.05832 2.06304 2.06731 2.06941 2.07495 2.08012 2.09221 2.09997 2.11159 2.12225 2.14967 2.15614 2.17747 2.18493 2.18537 2.19187 2.21628 2.22042 2.22379 2.22794 2.23879 2.25118 2.26341 2.27007 2.27311 2.28362 2.31500 2.31989 2.34523 2.35626 2.35766 2.36208 2.36471 2.37392 2.37603 2.37742 2.38087 2.38294 2.40445 2.40939 2.41205 2.41406 2.41859 2.42662 2.42892 2.43166 2.44345 2.44950 2.45547 2.45695 2.48317 2.49327 2.54162 2.59821 2.60146 2.60383 2.64071 2.64963 2.68331 2.68749 2.69026 2.69332 2.70013 2.70127 2.71164 2.71243 2.71383 2.73337 2.74533 2.75210 2.79941 2.80098 2.80480 2.81189 2.81397 2.82056 2.83298 2.83952 2.89824 2.90198 2.91129 2.94460 2.95417 2.95886 2.96003 2.96439 2.96607 2.97500 2.99010 2.99755 3.09766 3.11089 3.11511 3.15116 3.18936 3.19327 3.19587 3.22379 3.27517 3.27662 3.28085 3.33068 3.67592 3.68421 3.68629 3.71621 18.94712 18.99131 19.20925 56.76917 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H B H C C C C H C H C H H H I 0.501744 -0.185390 0.016367 0.006716 -0.014003 0.054835 -0.016059 0.032945 -0.003853 0.033475 0.029964 0.032833 -0.179234 0.023878 -0.011335 -0.020419 0.034036 -0.014247 0.038306 -0.004592 0.034249 0.028425 0.032017 -0.172585 -0.001779 0.012740 -0.014880 0.036956 -0.021136 0.040798 -0.003815 0.028115 0.031509 0.030820 -0.102636 -0.050303 0.026689 -0.033070 -0.045814 -0.008487 0.012878 -0.017374 0.014830 -0.032356 0.012962 0.012660 0.014642 -0.222021 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 16 18 20 24 25 26 27 29 31 35 37 38 39 40 42 44 48 P C C C C C C C C C C C C C C C C C C B C C C C C C I 0.501744 -0.185390 0.071201 0.039661 0.019472 0.013904 0.028980 -0.179234 0.057913 0.026971 0.013830 0.014178 0.027425 -0.172585 0.035177 0.053538 0.013235 0.010373 0.027005 -0.152938 0.026689 -0.020191 -0.030984 0.004475 -0.004714 -0.017714 -0.222021 -0.00000 -7.39188968e-01 2.54916362e+00 1.03543991e+00 3.44734205e+02 2.09708964e+01 2.87664212e+02 1.32468095e+01 -1.88266020e+01 2.95021791e+02 -5.9585 -3.3001 -0.0012 -0.0008 -0.0007 0.9432 10.0373 24.0845 29.6955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7794 24.0599 29.6816 43.5062 47.1833 54.5532 56.2610 64.5312 77.2341 82.2768 89.0421 119.4038 142.4454 199.8925 206.4133 212.3561 230.6864 233.6844 254.5431 265.7166 279.3544 395.0870 412.3621 414.9998 416.7901 423.0241 448.7541 471.5901 484.2291 501.9855 530.5270 535.7342 572.1530 580.4762 629.9882 632.6990 633.7308 638.9912 641.9375 714.7152 724.0821 724.4774 727.8636 729.1210 734.2095 736.3515 777.4649 781.1186 782.1860 789.5825 807.3147 880.4348 880.9726 882.6321 885.6094 943.6223 959.2264 966.8508 967.8714 972.8670 1008.0362 1018.0467 1018.7114 1019.9515 1020.3760 1022.7523 1023.0559 1026.5012 1027.4775 1035.7708 1046.3537 1047.0056 1048.3605 1062.1857 1063.1634 1063.6528 1065.1309 1110.7609 1115.9019 1118.1023 1120.7536 1141.0144 1142.6174 1147.2253 1175.3804 1181.5000 1182.1202 1182.9187 1205.2485 1211.3607 1212.8898 1214.3512 1216.7134 1327.2927 1328.1585 1333.3075 1337.9736 1363.7810 1368.3664 1371.2288 1373.5150 1478.1767 1479.6639 1482.8621 1485.0160 1529.1239 1531.5963 1533.5840 1534.2985 1658.5837 1664.1179 1666.4473 1668.4174 1685.4229 1685.9780 1686.4653 1687.3293 2533.3541 3189.9431 3194.9409 3203.8719 3205.7098 3205.8457 3206.7383 3211.3999 3212.2681 3213.3309 3215.3292 3220.0067 3220.9111 3221.3453 3222.2227 3227.8708 3228.6077 3229.6824 3233.2624 3234.3270 3237.3311 4.0406 5.4943 5.5293 5.2774 5.1445 5.1688 4.6236 4.5022 6.7854 5.9145 4.1179 7.7185 5.7968 4.6001 5.9611 4.7663 4.8557 4.8851 5.3467 4.8942 4.8692 5.5308 2.8396 2.8191 2.8215 2.8762 6.2442 5.5530 3.7756 4.4078 4.7435 4.4160 5.3768 5.9098 5.4753 6.3961 6.3784 6.1405 4.8875 5.8073 1.7168 1.6942 1.6603 1.6799 5.8329 5.2650 1.7589 1.9170 1.9140 2.1036 3.8786 1.2464 1.2474 1.2529 1.2432 1.2093 1.4143 1.3596 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Gaussian 16 12-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 138 C1[X(C24H21BIP)] RwB97XD 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 0 0 0 0 0 0 456.9460309999998 AuxInfo=1/0/N:44,9,20,31,40,42,5,7,16,18,27,29,38,39,3,4,14,15,25,26,37,2,13,24,35,48,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.4,27.4/rA:48nP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HC3C3C3C3HC3HC3HHHI/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;s1;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s1;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s1;s35;s35;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s35;/rC:.1627,.335,1.0306;-1.0859,1.3683,.2043;-2.2668,1.6977,.8798;-.8955,1.7992,-1.1143;-3.2496,2.4465,.2357;-2.414,1.379,1.9132;-1.8811,2.5476,-1.7527;.0283,1.5539,-1.6435;-3.0587,2.8705,-1.0784;-4.1659,2.7063,.7692;-1.7267,2.8834,-2.7801;-3.8292,3.4612,-1.5786;1.7549,.8073,.2736;2.2977,2.0598,.5961;2.4281,-.0212,-.6312;3.5045,2.4642,.0328;1.7793,2.7175,1.2973;3.6361,.3906,-1.193;2.0139,-.993,-.9039;4.1774,1.6301,-.86;3.9209,3.4385,.2959;4.1546,-.2648,-1.8957;5.1251,1.9491,-1.2991;-.172,-1.3763,.492;-1.3213,-1.6937,-.24;.7079,-2.401,.8745;-1.5876,-3.0177,-.5866;-2.0157,-.9072,-.5419;.4375,-3.72,.5221;1.6071,-2.1731,1.4504;-.7105,-4.031,-.2067;-2.4879,-3.2553,-1.1569;1.1277,-4.5088,.8274;-.9219,-5.0676,-.4781;.0431,.3702,3.0084;-1.0993,-.0123,3.1863;1.1544,-.6202,3.5914;2.5343,-.3768,3.4807;.7607,-1.8421,4.1595;3.4757,-1.3184,3.8914;2.8812,.5726,3.0626;1.6954,-2.7883,4.5806;-.3055,-2.0612,4.2606;3.0583,-2.5328,4.439;4.5421,-1.103,3.7877;1.3577,-3.7308,5.0188;3.7946,-3.2721,4.7635;.1818,2.5032,3.7658; chk=6fos_I.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 43 44 45 46 47 48 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 12 12 12 12 1 12 1 12 1 1 1 127 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 0 0 0 0 1 0 1 0 1 1 1 5 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6fos_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1322 A 1161 A 1161 1810 1322 105 105 2823.0715168479 48 48 48 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 -0.0478649767 0.000000 1.819241 0.000000 2.789704 1.399770 0.000000 2.804396 1.400253 2.422254 0.000000 4.090786 2.417690 1.393346 2.789911 0.000000 2.916860 2.164294 1.091415 3.412948 2.156821 0.000000 4.101209 2.419281 2.793008 1.392518 2.415928 3.884353 0.000000 2.941922 2.165724 3.414000 1.092545 3.882433 4.318045 2.155333 0.000000 4.610220 2.791714 2.415941 2.414203 1.393927 3.404363 1.394837 3.403307 0.000000 4.942525 3.405278 2.153146 3.881548 1.091668 2.477853 3.406690 4.974053 2.160232 0.000000 4.958421 3.407736 3.884862 2.154328 3.406646 4.976185 1.091863 2.477804 2.161064 4.310326 0.000000 5.702352 3.883897 3.405085 3.403589 2.158082 4.304797 2.158671 4.303779 1.092187 2.489127 2.489545 0.000000 1.825217 2.896539 4.163503 3.151977 5.266310 4.516047 4.511714 2.685867 5.408836 6.237657 5.075128 6.454163 0.000000 2.778860 3.475707 4.587621 3.631775 5.572437 4.939413 4.818448 3.228263 5.670261 6.498174 5.317189 6.650686 1.402595 0.000000 2.832059 3.870013 5.223028 3.820152 6.251220 5.646233 5.140631 3.043784 6.218256 7.271977 5.506072 7.223467 1.399357 2.419418 0.000000 4.086197 4.722565 5.883291 4.595463 6.757212 6.304102 5.674558 3.965180 6.669008 7.709520 5.954316 7.574546 2.421625 1.391846 2.788651 0.000000 2.891569 3.350341 4.193517 3.716688 5.146913 4.444618 4.767637 3.614993 5.391995 5.968675 5.380014 6.346572 2.167332 1.092220 3.411773 2.153886 0.000000 4.124543 5.020478 6.391304 4.746060 7.326691 6.872255 5.950224 3.817295 7.140191 8.371589 6.123048 8.081259 2.421400 2.788926 1.394400 2.412379 3.881129 0.000000 2.988789 4.051243 5.361540 4.037977 6.390130 5.759194 5.331753 3.313038 6.378724 7.394217 5.704268 7.378148 2.166742 3.413227 1.091073 3.879654 4.320668 2.151626 0.000000 4.622710 5.376202 6.675251 5.082054 7.551651 7.155360 6.192299 4.223068 7.344862 8.568740 6.333694 8.244649 2.798254 2.416194 2.416390 1.394837 3.403938 1.392902 3.400485 0.000000 4.929116 5.418760 6.454413 5.279596 7.239097 6.854770 6.217312 4.739790 7.136291 8.133725 6.454905 7.973604 3.408121 2.150790 3.880398 1.091759 2.471627 3.404063 4.971409 2.161553 0.000000 4.985825 5.877053 7.265620 5.511239 8.168012 7.768885 6.660316 4.516310 7.907537 9.228225 6.729222 8.816119 3.407889 3.880815 2.153865 3.404274 4.973024 1.091902 2.469144 2.159570 4.309551 0.000000 5.714778 6.416727 7.710461 6.025284 8.528720 8.214701 7.046377 5.123647 8.238450 9.548539 7.071996 9.085337 3.890400 3.405633 3.406151 2.160026 4.304167 2.158083 4.300219 1.092152 2.492512 2.489777 0.000000 1.825013 2.907026 3.740116 3.631477 4.914428 3.825971 4.832877 3.631339 5.369756 5.718049 5.591843 6.408146 2.920453 4.232861 3.139829 5.336403 4.606053 4.523562 2.621742 5.457421 6.322441 5.065187 6.505830 0.000000 2.816450 3.102979 3.694560 3.625757 4.591968 3.907911 4.537613 3.786583 4.955095 5.335762 5.250340 5.886822 3.997784 5.280631 4.124157 6.375839 5.606800 5.461523 3.472083 6.455052 7.355829 5.896512 7.479846 1.399109 0.000000 2.794111 4.227795 5.064420 4.916090 6.290330 5.011290 6.172001 4.737448 6.766769 7.060407 6.870813 7.808231 3.427934 4.743811 3.299995 5.674488 5.246520 4.543371 2.617423 5.594260 6.690184 4.910983 6.569640 1.403730 2.420761 0.000000 4.113360 4.484883 4.984693 4.894932 5.770308 5.124756 5.693713 4.962673 6.089062 6.422637 6.297135 6.927170 5.152066 6.501985 5.010758 7.507684 6.912205 6.266715 4.143816 7.410295 8.532670 6.501222 8.380813 2.421078 1.394306 2.790096 0.000000 2.959923 2.568826 2.978234 2.984437 3.657139 3.378303 3.663224 3.383521 3.955531 4.404533 4.411484 4.842169 4.221610 5.357515 4.532126 6.493758 5.560848 5.835247 4.046693 6.700197 7.404744 6.349604 7.728008 2.165223 1.091740 3.414014 2.153985 0.000000 4.095933 5.320893 6.065705 5.908956 7.190441 6.005468 7.059214 5.715821 7.630105 7.908819 7.693642 8.613188 4.721621 6.072192 4.355870 6.920252 6.621389 5.483549 3.457544 6.672326 7.964264 5.621470 7.578178 2.421789 2.789249 1.391776 2.413173 3.880959 0.000000 2.924586 4.620273 5.506073 5.349799 6.812113 5.385278 6.686773 5.094654 7.321381 7.589545 7.387813 8.394911 3.207767 4.373155 3.104479 5.207150 4.896095 4.204390 2.664710 5.138918 6.178771 4.618202 6.076906 2.172270 3.415136 1.091876 3.881906 4.323962 2.150004 0.000000 4.621201 5.427929 6.035030 5.903362 6.971507 6.055129 6.858465 5.813918 7.341985 7.634419 7.447435 8.230601 5.451483 6.840456 5.109791 7.746718 7.348755 6.278242 4.139785 7.507749 8.803236 6.380162 8.426708 2.797442 2.416070 2.416162 1.393034 3.402126 1.394877 3.401327 0.000000 4.970036 5.019560 5.359997 5.299620 5.918655 5.559473 5.864871 5.449504 6.152821 6.485852 6.395174 6.862153 6.045942 7.363808 5.907951 8.368872 7.739982 7.127263 5.044670 8.269350 9.380407 7.322080 9.223065 3.407780 2.154129 3.881965 1.091876 2.472855 3.404821 4.973779 2.159613 0.000000 4.943092 6.310926 7.074322 6.903177 8.239356 6.956156 8.093311 6.638495 8.695447 8.948902 8.706624 9.689189 5.381516 6.675945 4.894576 7.409629 7.270796 5.863266 4.017845 7.059263 8.440604 5.881234 7.887031 3.407911 3.880928 2.149683 3.405238 4.972646 1.091703 2.464350 2.162518 4.310601 0.000000 5.713180 6.474025 7.030120 6.896256 7.898740 7.035880 7.780448 6.790073 8.242522 8.515471 8.316546 9.077703 6.499624 7.894260 6.059070 8.751114 8.429515 7.146898 5.040064 8.426583 9.818661 7.130732 9.299144 3.889601 3.405795 3.405372 2.158005 4.302280 2.159712 4.300339 1.092161 2.489496 2.493491 0.000000 1.981721 3.183424 3.410189 4.463213 4.779261 2.873064 5.577835 4.800205 5.707431 5.309195 6.554043 6.752058 3.255861 3.709083 4.368990 5.021987 3.384159 5.528256 4.587869 5.800350 5.640014 6.431024 6.846503 3.070681 4.083358 3.560179 5.202084 4.298297 4.802816 3.367829 5.502358 6.074561 5.453196 6.531230 0.000000 2.521924 3.286101 3.099547 4.671011 4.401752 2.298852 5.617623 5.201102 5.507887 4.757825 6.661546 6.497826 4.159594 4.747887 5.197681 6.105136 4.393974 6.462531 5.232922 6.849329 6.742795 7.313971 7.918936 3.159071 3.823082 3.783652 4.848272 3.942087 4.817345 3.873970 5.273897 5.595382 5.544564 6.246246 1.217834 0.000000 2.907449 4.521670 4.942698 5.674444 6.329346 4.421106 6.914374 5.779178 7.193162 6.880103 7.821225 8.259715 3.661440 4.178681 4.450990 5.263073 4.098038 5.483698 4.591886 5.832411 5.914979 6.263874 6.803320 3.455059 4.686298 3.279036 5.542807 5.216900 4.420814 2.683418 5.434834 6.538848 4.770901 6.375861 1.598619 2.369150 0.000000 3.483371 5.185189 5.841172 6.132916 7.207979 5.479533 7.445575 6.022027 7.912751 7.858166 8.245138 8.990048 3.506398 3.783373 4.128556 4.571673 3.861628 4.862715 4.458131 5.056535 5.159652 5.616356 5.913423 4.153967 5.517585 3.771637 6.364573 6.096310 4.932232 2.865073 6.122007 7.417258 5.107981 7.044220 2.643307 3.663734 1.405601 0.000000 3.858392 5.418533 5.696766 6.619338 7.061970 5.049762 7.823237 6.763457 8.014478 7.513575 8.756467 9.061938 4.807112 5.503228 5.389507 6.565259 5.479112 6.473201 5.284833 6.994671 7.266348 7.118460 7.951001 3.812814 4.869555 3.332583 5.424218 5.539474 4.106306 2.857524 5.100925 6.388607 4.283507 5.894257 2.595050 2.784812 1.403903 2.398711 0.000000 4.679099 6.451514 7.151517 7.340616 8.530509 6.773337 8.688970 7.125313 9.216539 9.183769 9.446135 10.301850 4.535235 4.864088 4.820163 5.403478 5.088839 5.366345 5.023708 5.635743 5.979475 5.921297 6.351278 4.986524 6.342030 4.234927 6.969796 7.069596 5.133318 3.190748 6.455795 8.049978 5.007956 7.244878 3.926067 4.809840 2.442602 1.393428 2.778085 0.000000 3.402338 4.953953 5.703793 5.763273 7.006465 5.478185 7.054676 5.590158 7.596784 7.711999 7.791686 8.655347 3.017007 2.938755 3.768563 3.625807 2.988570 4.325891 4.351633 4.264423 4.116956 5.187288 5.094595 4.441697 5.805603 4.284093 6.795446 6.257968 5.554496 3.429538 6.691960 7.828478 5.821607 7.668919 2.845829 4.025196 2.164311 1.093810 3.395687 2.148531 0.000000 4.970542 6.645686 7.037042 7.758240 8.410407 6.431835 9.020762 7.770035 9.308461 8.892275 9.902466 10.368891 5.610900 6.304218 5.946129 7.179396 6.411038 6.870681 5.779638 7.435204 7.879375 7.372834 8.293193 4.711456 5.791150 3.854910 6.126284 6.599341 4.349994 3.191341 5.500126 7.115990 4.167617 6.134866 3.895871 4.178630 2.443758 2.780081 1.395081 2.409372 3.873727 0.000000 4.048925 5.368851 5.422814 6.643892 6.722196 4.668131 7.738474 6.931049 7.772196 7.058496 8.720148 8.775595 5.326363 6.098213 5.963559 7.271159 5.997035 7.161659 5.761321 7.742249 7.989277 7.811539 8.745561 3.832705 4.628493 3.550771 5.104372 5.226978 4.156980 3.401204 4.899131 5.961400 4.453262 5.645730 2.757044 2.445931 2.157695 3.392637 1.093114 3.871136 4.304313 2.152803 0.000000 5.312768 7.094065 7.676092 8.077013 9.069246 7.185231 9.409861 7.929605 9.851623 9.649085 10.215016 10.935149 5.495955 6.036419 5.693149 6.677063 6.250760 6.371782 5.657577 6.830886 7.318850 6.817221 7.568694 5.229846 6.463634 4.271705 6.861259 7.293670 4.860118 3.341738 6.166956 7.911814 4.547035 6.815101 4.423249 5.020774 2.828677 2.416852 2.415409 1.395982 3.401314 1.393850 3.401353 0.000000 5.371019 7.114928 7.915870 7.875245 9.269636 7.619737 9.234733 7.545239 9.860970 9.972519 9.915862 10.941074 4.875047 5.022650 5.016490 5.282090 5.332127 5.278149 5.330502 5.404034 5.762282 5.757918 5.960795 5.758336 7.137943 4.987178 7.770026 7.860497 5.861730 3.901505 7.219221 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5.046939 4.923330 3.381363 5.891640 5.494097 5.839661 5.284245 6.829010 6.750427 4.188779 3.836743 5.545389 4.997700 2.948172 6.401885 6.114375 6.174515 5.186135 7.449636 7.099060 5.088532 5.993273 5.717225 7.249427 5.917386 7.022418 5.409295 7.698863 8.032422 7.661307 8.749008 2.267666 2.881756 3.275897 3.729586 4.401330 5.046822 3.392416 5.563657 4.616900 5.838505 5.658373 6.466442 6.884844 0.000000 C24H21BIP 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 0 0 0 0 0 0 456.9460309999998 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0.1466725 0.1425783 0.1125702 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= 1298 1298 1298 1298 1298 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1590.77635428801 -1591.02340424247 -0.247049954462 -1591.27845751023 -0.255053267761 -1591.27870830871 -0.000250798475 -1591.27877896340 -0.000070654698 -1591.27880474760 -0.000025784198 -1591.27880606318 -0.000001315577 -1591.27880613104 -0.000000067859 -1591.27880614036 -0.000000009323 -1591.27880614195 -0.000000001592 -1591.27880614228 -0.000000000326 -1591.27880614 11 1.400782629539e+03 -9.296537966625e+03 3.481452879073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569340486 LenY= 1567591480 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. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H B H C C C C H C H C H H H I 0.446810 -0.024445 -0.135662 -0.148578 -0.137862 0.137433 -0.132570 0.134293 -0.086762 0.125989 0.123906 0.125837 -0.012412 -0.173154 -0.098724 -0.138947 0.141897 -0.150125 0.145822 -0.082988 0.128700 0.123913 0.126157 0.098999 -0.119698 -0.255748 -0.150025 0.138256 -0.138204 0.161973 -0.088087 0.123019 0.124787 0.124978 -0.108036 -0.010164 -0.015490 -0.156134 -0.091349 -0.166892 0.111619 -0.158206 0.102341 -0.096616 0.112514 0.112659 0.115648 -0.210675 -0.00000 -1.7674 6.3901 2.5755 7.1127 -170.2687 -188.3919 -171.8946 2.4236 3.8639 -7.8038 6.5830 -11.5401 4.9572 2.4236 3.8639 -7.8038 -75.3669 -62.7855 32.5127 -0.9596 -6.6208 -30.3909 -16.6493 -40.9824 -8.5555 -7.4876 -5719.4239 -4573.3225 -3215.0447 43.6914 103.2936 215.9133 -84.9762 75.0908 98.9301 -1848.3559 -1610.7167 -1326.8741 11.1557 -13.3655 59.3060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 CECILIA 2025-07-12T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1591.2788061 RMSD=8.262e-09 Dipole=-0.0404829,-0.8860587,-2.6540467 Quadrupole=7.5978521,1.6265966,-9.2244487,-0.0730243,0.9361287,-5.2080349 PG=C01 [X(C24H21B1I1P1)] 0 0.1626993432 0.3349689958 1.0306315968 0 -1.0859199876 1.3682671113 0.2042651637 0 -2.2668164981 1.6977378396 0.8797564829 0 -0.8954803701 1.7991933024 -1.1143490382 0 -3.2496200979 2.4465247339 0.2356847185 0 -2.4139557482 1.3790183552 1.9131751175 0 -1.8811476476 2.5475511106 -1.7527276577 0 0.0283441897 1.5538827432 -1.6435235405 0 -3.0586892019 2.8704591303 -1.0784147841 0 -4.1659293939 2.7062934249 0.7691975819 0 -1.7266818791 2.8833774054 -2.7801158363 0 -3.8291512165 3.4612452782 -1.578648161 0 1.7549372184 0.8073204423 0.2736102588 0 2.2976876088 2.0598018838 0.5960759597 0 2.4281263901 -0.0211717058 -0.6311638571 0 3.5045231771 2.4641973538 0.0328293302 0 1.7793307651 2.7175287231 1.2972503382 0 3.6360624834 0.3906415334 -1.1929920546 0 2.013904343 -0.9930177273 -0.9038833559 0 4.1773856148 1.6300945738 -0.8599739906 0 3.9209327409 3.4385276401 0.2959295258 0 4.1546016124 -0.2647591727 -1.8957127019 0 5.1251029359 1.9491078518 -1.2991306338 0 -0.1719964659 -1.3763200674 0.491984703 0 -1.3213149992 -1.6937053447 -0.2400258335 0 0.7078673735 -2.4009915051 0.874537202 0 -1.5876343118 -3.01773171 -0.586605753 0 -2.0156561248 -0.9071736887 -0.5419443476 0 0.4374951713 -3.7199663924 0.5220523515 0 1.6071386486 -2.1731408021 1.4503742631 0 -0.7104635957 -4.0310425763 -0.2067157223 0 -2.4879443387 -3.2553313966 -1.156852934 0 1.1277081011 -4.5087506754 0.827404397 0 -0.9218650747 -5.0676023696 -0.4781341464 0 0.0431154475 0.3701981169 3.0084270663 0 -1.0993372648 -0.0122849743 3.1862705762 0 1.1543757302 -0.6201656504 3.5914037016 0 2.5343114841 -0.3767927677 3.4806771591 0 0.7606758176 -1.8421341978 4.159502769 0 3.4757442828 -1.3184136273 3.8914047812 0 2.8812209718 0.5725878763 3.0626449514 0 1.6954140159 -2.7882680342 4.580627079 0 -0.3054742233 -2.0612114152 4.2606360213 0 3.0583076102 -2.5327575917 4.4390190255 0 4.5420513569 -1.1030459396 3.7876647189 0 1.3577000298 -3.7307876658 5.0187668384 0 3.7946173552 -3.2720518402 4.7634726933 0 0.1817759105 2.503157112 3.7657686768