Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 111 111 518 (5D, 7F) def2SVP 141 141 C1[X(C21H20BIN2O4)] C1[X(C21H20BIN2O4)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 481.95116999999965 0 1 AuxInfo=1/0/N:39,46,16,27,12,14,23,25,10,11,21,22,4,3,9,20,31,32,36,43,1,35,8,5,2,38,45,37,44/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,26.1,27.1/rA:49nC3NC3C3NHHIC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHH/rB:s1;s2;s3;s1s4;s3;s4;;s5;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;;s31;s31;s32;s1s8s31s32;s31;s36;s36;s37;s39;s39;s39;s32;s43;s43;s44;s46;s46;s46;/rC:-1.3558,.0067,.638;-2.0472,-1.0602,.2052;-3.1503,-.6852,-.5334;-3.1519,.673,-.5457;-2.0496,1.0639,.1859;-3.8345,-1.4006,-.9777;-3.8378,1.3786,-1.0029;1.6119,-.0019,-.1942;-1.5982,2.4434,.4186;-2.3478,3.5141,-.0679;-.4192,2.6816,1.126;-1.9198,4.8234,.1537;-3.2772,3.3267,-.6251;.009,3.9905,1.3471;.1718,1.8372,1.5095;-.7416,5.0615,.8613;-2.5112,5.6675,-.2296;.9381,4.1786,1.9046;-.4039,6.0934,1.0359;-1.5924,-2.4342,.4627;-2.3397,-3.5154,-.0042;-.4131,-2.6568,1.1746;-1.9076,-4.8194,.2395;-3.2689,-3.3402,-.5656;.0186,-3.9605,1.4186;.1759,-1.8042,1.5426;-.7285,-5.0419,.9506;-2.4966,-5.6716,-.1291;.948,-4.1363,1.9796;-.3879,-6.0696,1.1429;.6473,.0327,2.815;-.8477,.0274,2.68;1.1561,-.8759,3.182;-1.4124,.9427,2.9298;.0167,.0158,1.4529;1.3505,1.3147,3.2984;.8118,2.0549,4.397;2.5422,1.7649,2.6487;1.7769,2.1159,5.4505;2.4574,2.9204,5.2645;1.2775,2.2794,6.3826;2.3177,1.1936,5.4925;-1.6288,-1.2452,3.0569;-1.0605,-2.1893,3.9683;-2.9224,-1.4828,2.4956;-1.912,-2.3237,5.1092;-2.6896,-3.0263,4.8931;-1.3388,-2.6713,5.9432;-2.3449,-1.374,5.3449; /usr/local/CompChem/Gaussian/g16/g16 Output=e8_I.log chk=e8_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 49 12 14 12 12 14 1 1 127 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 11 12 16 16 12 1 1 1 12 16 16 12 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 126.9004000 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 1.0078250 1.0078250 11.0093053 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 5 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 3 0 0 0 0 1 1 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R52 1 1 1 2 2 3 3 4 4 5 8 9 9 10 10 11 11 12 12 14 14 16 20 20 21 21 22 22 23 23 25 25 27 31 31 31 31 32 32 32 36 36 37 39 39 39 43 43 44 46 46 46 2 5 35 3 20 4 6 5 7 9 35 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 26 27 28 27 29 30 32 33 35 36 34 35 43 37 38 39 40 41 42 44 45 46 47 48 49 1.3429 1.3429 1.5962 1.3795 1.47 1.3583 1.085 1.3796 1.085 1.47 2.293 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 1.5011 1.1041 1.5011 1.54 1.1041 1.5011 1.54 1.43 1.43 1.43 1.07 1.07 1.07 1.43 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 5 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 32 32 33 33 35 31 31 34 34 35 1 1 1 8 31 31 37 36 37 37 37 40 40 41 32 32 44 43 44 44 44 47 47 48 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 32 32 32 32 32 35 35 35 35 36 36 36 37 39 39 39 39 39 39 43 43 43 44 46 46 46 46 46 46 5 35 35 3 20 20 4 6 6 5 7 7 4 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 33 36 35 36 36 34 43 35 43 43 8 31 32 31 37 38 38 39 40 41 42 41 42 42 44 45 45 46 47 48 49 48 49 49 104.5358 127.715 127.7015 111.6088 121.794 126.5262 106.117 122.9742 130.9079 106.1158 130.9083 122.9751 111.609 121.7931 126.5279 120.0128 119.993 119.9942 120.0086 120.0106 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 120.0047 120.0113 119.984 120.0 120.008 119.992 120.0128 119.993 119.9942 120.0086 120.0106 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 120.0047 120.0113 119.984 120.0 120.008 119.992 119.0756 119.0756 119.076 111.7304 119.076 119.0793 119.0793 119.0667 111.7363 119.0667 103.3837 145.5363 85.5362 111.0799 120.0 120.0 120.0 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 120.0 120.0 120.0 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A86 A87 8 8 35 35 32 32 1 1 -1 -2 188.9199 estimate D2E/DX2|estimate D2E/DX2 179.9317 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 5 5 35 35 2 2 35 35 2 2 2 5 5 5 1 1 20 20 1 1 3 3 2 2 6 6 3 3 7 7 1 1 4 4 5 5 11 11 5 5 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 33 33 36 36 33 33 36 36 32 32 33 33 35 35 34 43 31 31 34 34 35 35 31 38 36 36 36 32 45 43 43 43 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 36 36 37 37 37 43 43 44 44 44 2 2 2 2 5 5 5 5 35 35 35 35 35 35 3 3 3 3 20 20 20 20 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 32 32 32 32 35 35 35 35 36 36 36 36 36 36 35 35 43 43 43 43 43 43 37 37 39 39 39 44 44 46 46 46 3 20 3 20 4 9 4 9 8 31 32 8 31 32 4 6 4 6 21 22 21 22 5 7 5 7 1 9 1 9 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 34 43 34 43 1 8 1 8 37 38 37 38 37 38 1 1 44 45 44 45 44 45 39 39 40 41 42 46 46 47 48 49 1.1497 178.2727 -176.4747 0.6483 -1.1484 -178.2935 176.4765 -0.6687 88.4273 -91.6931 -91.5044 -88.6659 91.2137 91.4024 -0.7336 179.5736 -177.6905 2.6167 180.0 0.0187 -3.3291 176.6896 0.002 -179.6547 179.661 0.0043 0.7302 177.7104 -179.5791 -2.5989 180.0 0.0187 3.3035 -176.6778 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 0.0131 -179.9995 -179.9563 0.0311 0.0149 179.9892 -179.9798 -0.0056 -0.0376 179.9881 179.975 0.0007 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 0.0131 -179.9995 -179.9563 0.031 0.0149 179.9892 -179.9798 -0.0056 -0.0376 179.9881 179.975 0.0007 142.562 -0.012 0.012 -142.562 108.9415 -71.184 -108.5072 71.3673 43.6987 -136.3013 -101.4049 78.5951 113.4902 -66.5098 -71.1429 71.3895 23.5493 -156.4507 -121.5759 58.4241 93.3417 -86.6583 119.9889 -60.0111 83.8501 -156.1499 -36.1499 119.9889 -60.0111 83.8501 -156.1499 -36.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 548 A 518 A 907 548 3215.4789836831 49 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 42 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00285 0.00390 0.00617 0.00796 0.01072 0.01291 0.01465 0.01473 0.01824 0.01871 0.01959 0.02038 0.02077 0.02115 0.02121 0.02137 0.02154 0.02155 0.02155 0.02157 0.02159 0.02161 0.02165 0.02173 0.02190 0.02200 0.02224 0.02306 0.02363 0.02436 0.02464 0.02981 0.03078 0.03216 0.03934 0.04829 0.04990 0.05523 0.05805 0.06115 0.08803 0.10123 0.10149 0.10307 0.10509 0.10526 0.11011 0.12170 0.13607 0.14745 0.15851 0.15858 0.15946 0.15967 0.15983 0.15991 0.15994 0.15998 0.15998 0.16000 0.16004 0.16007 0.16032 0.16061 0.16097 0.16121 0.16192 0.16334 0.18100 0.20072 0.21940 0.21976 0.22000 0.22056 0.22308 0.22989 0.23329 0.23479 0.23839 0.24032 0.24691 0.24824 0.25088 0.25300 0.25705 0.25835 0.26769 0.26973 0.28068 0.28809 0.29484 0.31748 0.33243 0.33358 0.33491 0.33669 0.33699 0.33719 0.33723 0.33727 0.33730 0.33735 0.33741 0.33823 0.35355 0.35398 0.36622 0.37107 0.37158 0.37212 0.37220 0.37227 0.37237 0.37984 0.38985 0.40709 0.41061 0.41386 0.41927 0.42194 0.42230 0.42407 0.42773 0.45043 0.45187 0.46322 0.46394 0.46469 0.46484 0.46513 0.46623 0.47312 0.47678 0.49608 0.52666 0.55086 0.60742 0.74052 0.83492 0.91300 -1.19220108e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 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2.02346 1.93987 1.85842 1.93595 1.92691 1.88810 1.91486 1.97780 2.16619 2.13871 2.03086 1.93311 1.85615 1.93981 1.91865 1.89270 1.92356 3.95963 2.52863 0.00210 -3.05950 -3.12839 0.09319 -0.00285 3.00843 3.12680 -0.14511 1.55255 -2.13975 -0.97608 -1.57512 1.01577 2.17944 -0.00057 3.12230 3.06153 -0.09879 1.79479 -1.31964 -1.25602 1.91273 -0.00118 3.11098 -3.12154 -0.00938 0.00255 -3.01308 -3.11290 0.15465 -2.26432 0.85901 0.73063 -2.42922 3.11526 0.00829 -0.00807 -3.11504 -3.09988 0.03228 0.02299 -3.12803 -0.01223 -3.13052 3.09465 -0.02364 -0.01784 3.12062 3.13320 -0.01152 0.01729 -3.11863 3.13542 -0.00050 -0.00212 3.13380 -3.14055 -0.00463 -3.10291 0.00209 0.01115 3.11615 3.09664 -0.00929 -0.01696 -3.12289 0.00259 3.11958 -3.10188 0.01511 0.00909 -3.11610 3.11457 -0.01062 -0.01022 3.11469 -3.12709 -0.00217 0.00431 -3.12060 3.12937 0.00446 2.56564 0.07826 0.13093 -2.35645 -2.62019 -0.08034 -0.09605 2.44380 -0.49002 2.67083 -2.95045 0.21041 0.78457 -2.33776 -0.09795 2.34724 -0.16839 3.00621 -2.68097 0.49363 1.13490 -1.97368 3.08028 -0.07959 0.94815 3.04744 -1.15321 -3.01267 0.09650 1.04851 3.13266 -1.05671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001771 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.888675e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 8 9 9 10 10 11 11 12 12 14 14 16 20 20 21 21 22 22 23 23 25 25 27 31 31 31 31 32 32 32 36 36 37 39 39 39 43 43 44 46 46 46 2 5 35 3 20 4 6 5 7 9 35 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 26 27 28 27 29 30 32 33 35 36 34 35 43 37 38 39 40 41 42 44 45 46 47 48 49 1.3497 1.3527 1.5915 1.3794 1.4369 1.3553 1.0854 1.383 1.0852 1.4325 2.2469 1.3955 1.392 1.3916 1.0917 1.3921 1.0901 1.3935 1.0917 1.3927 1.0912 1.0914 1.3931 1.3904 1.3913 1.092 1.3923 1.0906 1.3934 1.0913 1.3926 1.0912 1.0913 1.5268 1.0908 1.5946 1.4736 1.0918 1.5892 1.476 1.3599 1.2054 1.412 1.0993 1.0972 1.1006 1.3414 1.2087 1.4124 1.1003 1.0961 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 5 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 32 32 33 33 35 31 31 34 34 35 1 1 1 8 31 31 37 36 37 37 37 40 40 41 32 32 44 43 44 44 44 47 47 48 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 32 32 32 32 32 35 35 35 35 36 36 36 37 39 39 39 39 39 39 43 43 43 44 46 46 46 46 46 46 5 35 35 3 20 20 4 6 6 5 7 7 4 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 33 36 35 36 36 34 43 35 43 43 8 31 32 31 37 38 38 39 40 41 42 41 42 42 44 45 45 46 47 48 49 48 49 49 105.7417 124.3384 129.9162 110.5541 124.8913 124.3829 106.6535 121.8477 131.4878 106.9834 131.0778 121.9181 110.067 126.1412 123.3503 118.3151 120.8224 120.8541 119.5091 120.1 120.3609 119.0877 120.3363 120.5738 120.0866 119.603 120.2968 120.5853 119.1514 120.2631 119.8605 120.0387 120.1 118.423 120.1187 121.4395 119.1424 119.7086 121.1152 118.8966 119.9247 121.1465 120.0146 119.7294 120.241 120.2938 119.4675 120.2319 120.2057 119.8716 119.9158 115.9633 119.9134 116.4066 111.9826 122.6931 115.7804 122.8729 114.9727 111.3504 122.1534 109.9711 122.2404 116.8972 119.6816 112.6767 125.9068 121.4072 115.9355 111.1458 106.4794 110.9223 110.404 108.1808 109.7125 113.3204 124.1134 122.5378 116.3593 110.7576 106.3503 111.1435 109.9294 108.4442 110.2127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A86 8 35 32 1 -1 226.8683 -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 5 5 35 35 2 2 35 35 2 2 2 5 5 5 1 1 20 20 1 1 3 3 2 2 6 6 3 3 7 7 1 1 4 4 5 5 11 11 5 5 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 33 33 36 36 33 33 36 36 32 32 33 33 35 35 34 43 31 31 34 34 35 35 31 38 36 36 36 32 45 43 43 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 36 36 37 37 37 43 43 44 44 2 2 2 2 5 5 5 5 35 35 35 35 35 35 3 3 3 3 20 20 20 20 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 32 32 32 32 35 35 35 35 36 36 36 36 36 36 35 35 43 43 43 43 43 43 37 37 39 39 39 44 44 46 46 3 20 3 20 4 9 4 9 8 31 32 8 31 32 4 6 4 6 21 22 21 22 5 7 5 7 1 9 1 9 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 34 43 34 43 1 8 1 8 37 38 37 38 37 38 1 1 44 45 44 45 44 45 39 39 40 41 42 46 46 47 48 0.1126 -175.2893 -179.2445 5.3536 -0.1637 172.3768 179.1442 -8.3153 88.9569 -122.6016 -55.9297 -90.2364 58.2051 124.877 -0.0194 178.9031 175.4107 -5.6668 102.826 -75.6191 -71.9556 109.5993 -0.0806 178.246 -178.8587 -0.5321 0.1549 -172.6348 -178.359 8.8513 -129.7306 49.2246 41.8751 -139.1697 178.4986 0.4807 -0.4562 -178.4741 -177.6173 1.8461 1.3112 -179.2254 -0.7024 -179.3675 177.3103 -1.3549 -1.0207 178.8027 179.5172 -0.6594 0.9881 -178.6844 179.6439 -0.0287 -0.1185 179.5538 -179.9399 -0.2676 -177.7874 0.119 0.6362 178.5426 177.4293 -0.5337 -0.968 -178.9309 0.1493 178.7413 -177.7267 0.8652 0.5183 -178.5378 178.4555 -0.6007 -0.586 178.4576 -179.1706 -0.1271 0.2479 -178.7952 179.2968 0.2537 147.0004 4.4832 7.493 -135.0242 -150.1219 -4.6065 -5.5051 140.0103 -28.089 153.0127 -169.0693 12.0323 44.9371 -133.9612 -5.6098 134.4872 -9.6734 172.2264 -153.6347 28.2651 65.0009 -113.0993 176.49 -4.5555 54.3304 174.6114 -66.0693 -172.602 5.5322 60.1016 179.5133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499555373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.95116999999965 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AuxInfo=1/0/N:39,46,16,27,12,14,23,25,10,11,21,22,4,3,9,20,31,32,36,43,1,35,8,5,2,38,45,37,44/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,26.1,27.1/rA:49nC3NC3C3NHHIC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHH/rB:s1;s2;s3;s1s4;s3;s4;;s5;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;;s31;s31;s32;s1s8s31s32;s31;s36;s36;s37;s39;s39;s39;s32;s43;s43;s44;s46;s46;s46;/rC:.4023,-.9091,.6749;-.3823,-1.9528,1.0164;.3602,-2.9326,1.6421;1.6376,-2.4821,1.6879;1.6484,-1.2365,1.087;-.0931,-3.8477,2.0098;2.534,-2.9218,2.113;-.7724,1.9179,1.4827;2.8493,-.5068,.8085;3.9457,-1.2055,.3012;2.9135,.8678,1.0179;5.1145,-.5162,-.0077;3.8737,-2.2793,.1184;4.082,1.5488,.6881;2.0562,1.4031,1.4264;5.1809,.8636,.1755;5.9695,-1.0595,-.4144;4.1265,2.6294,.8333;6.0905,1.4065,-.0872;-1.7743,-2.0783,.683;-2.1322,-2.9294,-.3601;-2.7266,-1.3361,1.3726;-3.4709,-3.0269,-.7261;-1.3585,-3.481,-.8982;-4.0623,-1.4366,.9929;-2.4169,-.6641,2.1738;-4.4337,-2.2765,-.054;-3.7595,-3.675,-1.5553;-4.8142,-.8401,1.5119;-5.4797,-2.3356,-.3595;.4701,.9039,-1.4445;-.8922,.2147,-1.4246;.4582,1.9802,-1.6216;-.9116,-.8097,-1.802;-.1208,.4083,-.0487;1.6153,.2494,-2.1014;1.5193,-1.1071,-2.0933;2.5654,.809,-2.5884;2.5429,-1.8026,-2.7731;3.5357,-1.5055,-2.406;2.3701,-2.8701,-2.5874;2.5027,-1.6027,-3.8546;-2.1524,.922,-1.7249;-2.0069,2.2528,-1.8111;-3.2236,.3759,-1.8481;-3.1947,3.0068,-1.9351;-3.8511,2.8461,-1.0668;-2.8892,4.0583,-1.983;-3.7473,2.7298,-2.845; 0.1902679 0.1222202 0.1088659 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= 544 543 543 543 544 MxSgAt= 49 MxSgA2= 49. 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= 545 544 544 544 545 MxSgAt= 49 MxSgA2= 49. 1 -4.83488230e-01 -3.87854898e-01 -2.46467499e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 6 7 6 6 7 1 1 53 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 1 1 5 6 8 8 6 1 1 1 6 8 8 6 1 1 1 0.012060361 0.005961188 -0.052634221 0.026315504 -0.053099540 0.002166797 -0.002513489 0.011952211 0.001344261 -0.006481771 -0.012539467 0.000687114 0.016541557 0.055096119 0.011528210 0.000243916 0.001849760 0.001638476 0.000147546 -0.001921452 0.000962572 0.026366861 -0.004481604 -0.030353397 -0.008975129 -0.021666661 -0.007833625 -0.007053360 -0.000184214 -0.003892625 -0.006663241 0.001580544 0.001158395 -0.001287175 0.000251189 -0.000686830 0.005543848 0.003053905 0.003152613 0.004061618 -0.000212579 0.002325382 0.001175165 0.018798075 -0.007414569 0.001621788 0.003923818 0.000598631 0.002317379 -0.004953057 0.001538473 -0.004170276 -0.004273308 -0.002683371 -0.001411890 -0.005321534 -0.000733492 -0.007322966 0.019557288 -0.015124094 -0.004566380 0.000910644 -0.004663300 -0.002696030 -0.003582410 -0.006632713 -0.001513485 0.001146517 -0.000716887 0.005464199 -0.002856545 0.004079821 0.002361039 0.001259585 0.001482844 0.002040466 -0.018964604 -0.005495577 0.002824511 -0.004033309 0.001701864 0.002363316 0.004954387 0.001523737 -0.005181507 0.002440262 -0.002669291 -0.001379577 0.005244706 -0.000908508 0.024247119 0.049683595 0.059920616 -0.074387987 -0.065119401 0.151994752 -0.003658989 0.004324292 -0.004920313 0.001804072 -0.006493141 -0.006086010 0.003241216 -0.004484165 -0.112539464 0.127901578 0.059706105 -0.051809680 0.019808450 -0.045354971 -0.047831591 -0.161968406 -0.059258290 0.096177750 -0.009223972 0.006504131 -0.017471446 0.015258230 0.014620125 -0.002717776 -0.014138819 0.003007236 0.014343042 0.011887722 -0.017019761 0.003899942 -0.126371653 -0.019208533 -0.026265281 -0.018579925 0.048232685 -0.035340122 0.156896470 0.035030100 0.089389710 0.008015165 -0.002308833 -0.020559074 -0.016717557 -0.012725232 -0.003398325 0.015228460 -0.006517547 0.012094327 -0.009473970 0.017491691 0.007672255 0.161968406 0.036107843 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1544.08235059732 -1544.08235212022 -0.000001522901 -1544.08235223532 -0.000000115094 -1544.08235224076 -0.000000005438 -1544.08235224416 -0.000000003406 -1544.08235224435 -0.000000000191 -1544.08235224429 0.000000000059 -1544.08235224 7 1.347215510157e+03 -9.973331981680e+03 3.860437882965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572249960 LenY= 1571949108 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) PT82248S 2025-06-27T10:04:09.000 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 49 C N C C N H H I C C C C H C H C H H H C C C C H C H C H H H C C H H B C O O C H H H C O O C H H H 0.335298 -0.183238 0.084276 0.062820 -0.227247 0.067673 0.066052 -0.165246 0.227529 -0.079679 -0.017476 -0.010730 0.014207 0.000492 0.034417 -0.013577 0.036302 0.054641 0.037192 0.220102 -0.060306 0.054108 -0.011870 0.009355 -0.010168 0.040463 -0.020915 0.032345 0.033863 0.031410 0.027069 -0.011559 0.124071 0.134778 -0.609855 0.296156 -0.378188 -0.349375 0.183772 0.050009 0.043777 0.034913 0.301564 -0.391862 -0.403263 0.187078 0.047781 0.039905 0.031135 -0.00000 -19.28672 -19.27311 -19.21709 -19.20790 -14.55371 -14.55029 -10.40375 -10.39860 -10.39584 -10.37448 -10.37382 -10.36925 -10.36186 -10.34604 -10.33088 -10.32892 -10.32239 -10.32210 -10.31894 -10.31815 -10.31740 -10.31721 -10.31525 -10.31330 -10.31284 -10.27540 -10.27518 -6.91352 -6.85857 -4.93215 -4.92273 -4.92257 -1.96646 -1.96348 -1.96335 -1.95531 -1.95529 -1.18583 -1.18193 -1.17364 -1.08476 -1.07471 -1.07397 -0.97852 -0.96032 -0.91186 -0.89375 -0.87823 -0.86000 -0.85536 -0.84735 -0.81984 -0.79184 -0.77706 -0.76274 -0.74936 -0.72109 -0.71861 -0.71561 -0.70405 -0.69696 -0.66902 -0.64621 -0.63733 -0.63182 -0.60879 -0.60632 -0.60115 -0.58740 -0.57949 -0.57569 -0.56941 -0.56904 -0.56198 -0.55275 -0.54707 -0.54056 -0.53886 -0.53489 -0.53096 -0.52573 -0.52196 -0.51923 -0.50283 -0.48639 -0.48540 -0.47703 -0.46956 -0.46318 -0.46175 -0.45531 -0.45471 -0.44595 -0.43883 -0.43015 -0.42429 -0.41624 -0.39252 -0.38235 -0.37282 -0.36396 -0.35965 -0.35251 -0.34989 -0.34430 -0.34281 -0.33671 -0.32372 -0.32079 -0.30040 -0.28283 0.01636 0.04045 0.04314 0.04641 0.05463 0.07362 0.09735 0.11879 0.12453 0.13362 0.13844 0.14465 0.15648 0.16672 0.17463 0.17721 0.18356 0.18982 0.19336 0.20007 0.20182 0.20264 0.20574 0.21517 0.22084 0.22207 0.22369 0.22549 0.23283 0.23524 0.23795 0.24127 0.24209 0.24957 0.26920 0.27589 0.27995 0.28686 0.28735 0.30127 0.30831 0.32327 0.33623 0.33930 0.35163 0.36184 0.36571 0.37094 0.37291 0.38908 0.39179 0.39438 0.39575 0.39928 0.41073 0.41666 0.42796 0.43336 0.44238 0.44284 0.45694 0.46071 0.46826 0.47778 0.47977 0.48293 0.48739 0.49407 0.50080 0.50713 0.51387 0.51448 0.51932 0.52633 0.53274 0.53718 0.53757 0.54778 0.55212 0.55610 0.55801 0.55998 0.56384 0.56851 0.56941 0.57251 0.57720 0.58331 0.58678 0.59248 0.59627 0.60807 0.61422 0.61870 0.62629 0.63125 0.63683 0.63906 0.64892 0.65480 0.66173 0.67387 0.68235 0.68421 0.69346 0.70205 0.70471 0.71459 0.71516 0.72017 0.72436 0.72761 0.72975 0.73389 0.73607 0.73967 0.74204 0.74452 0.74786 0.75523 0.75989 0.76171 0.76560 0.76935 0.77237 0.78004 0.78322 0.78774 0.79191 0.79450 0.79528 0.80054 0.80537 0.81033 0.81595 0.81989 0.82643 0.82947 0.83593 0.84354 0.84763 0.85185 0.85768 0.86183 0.87624 0.87805 0.88827 0.89736 0.90384 0.91486 0.91724 0.92381 0.93536 0.94139 0.94581 0.95873 0.96667 0.97669 0.98158 0.99248 0.99966 1.01174 1.02366 1.03232 1.04576 1.06014 1.07800 1.08374 1.10580 1.11715 1.12156 1.14257 1.14942 1.15449 1.15950 1.17056 1.17936 1.18183 1.19631 1.22314 1.23731 1.23930 1.25407 1.26155 1.27076 1.27625 1.28707 1.29552 1.29659 1.30435 1.31404 1.32182 1.32584 1.32820 1.33122 1.34399 1.34621 1.34743 1.36159 1.37575 1.37746 1.38135 1.38921 1.39555 1.40711 1.41603 1.43445 1.44393 1.46144 1.48609 1.50177 1.51757 1.54119 1.54239 1.55625 1.56962 1.59252 1.60753 1.61208 1.61731 1.61876 1.62983 1.65872 1.66376 1.67701 1.68039 1.69365 1.70527 1.72483 1.72655 1.73283 1.74536 1.75034 1.75366 1.76188 1.77302 1.77732 1.78756 1.79279 1.80355 1.82531 1.82835 1.83070 1.83463 1.83672 1.84338 1.84546 1.85056 1.85163 1.86205 1.86456 1.86574 1.87420 1.87705 1.88069 1.88204 1.88875 1.89569 1.89767 1.91058 1.92386 1.92816 1.94017 1.94488 1.94750 1.95747 1.96108 1.96377 1.98747 1.99435 1.99892 2.00162 2.00524 2.01059 2.01988 2.02522 2.02828 2.03718 2.04246 2.05250 2.06155 2.06446 2.06691 2.06995 2.07364 2.08054 2.08434 2.10672 2.12363 2.13017 2.13864 2.15232 2.15970 2.18180 2.19166 2.20419 2.20703 2.23142 2.23746 2.23765 2.24713 2.25456 2.26422 2.26961 2.27706 2.29729 2.30866 2.32471 2.35164 2.35687 2.36099 2.36800 2.37190 2.37564 2.38527 2.38751 2.39158 2.40134 2.40709 2.41322 2.41739 2.42236 2.42818 2.43038 2.44162 2.44647 2.47854 2.49153 2.50731 2.51030 2.53653 2.56592 2.58417 2.59452 2.61322 2.62975 2.65353 2.66469 2.67742 2.68857 2.69708 2.70571 2.71006 2.72191 2.72345 2.73219 2.74343 2.76230 2.76670 2.77004 2.77601 2.78060 2.79863 2.80471 2.80793 2.81310 2.81645 2.82607 2.83423 2.84004 2.90620 2.91474 2.92316 2.92570 2.94648 2.94989 2.95755 2.96245 2.96471 2.97142 2.98239 3.00234 3.02038 3.03095 3.03357 3.05805 3.09033 3.10384 3.10950 3.11155 3.14776 3.15912 3.17456 3.19460 3.21116 3.22265 3.28700 3.29494 3.32927 3.33947 3.34834 3.35684 3.41079 3.45912 3.55747 3.56235 3.57490 3.72818 3.74829 3.75248 3.76215 3.78514 3.79777 18.97925 19.06247 19.25244 56.83132 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 49 C N C C N H H I C C C C H C H C H H H C C C C H C H C H H H C C H H B C O O C H H H C O O C H H H 0.367070 -0.224190 0.074105 0.068342 -0.217082 0.071662 0.073003 -0.193413 0.123951 -0.052044 0.046518 -0.016145 0.017361 -0.014030 0.026496 0.016052 0.029309 0.037424 0.032288 0.051177 0.012007 0.057336 -0.017836 0.018046 -0.021976 0.021421 0.031769 0.029067 0.032155 0.030603 0.023518 -0.106958 0.064984 0.048419 -0.392461 0.261478 -0.367211 -0.248235 0.140276 0.042880 0.034396 0.048835 0.266947 -0.329978 -0.270465 0.143847 0.041396 0.046153 0.041736 -0.00000 9.36431513e-01 -2.53698620e+00 1.03827414e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3802 -6.4484 2.6390 7.3628 -168.5872 -167.6628 -191.9769 -7.4778 2.6251 -0.7468 7.4884 8.4129 -15.9013 -7.4778 2.6251 -0.7468 -3.1649 73.4920 42.2792 -10.1182 19.6486 28.3281 -29.3474 5.7227 6.0217 14.4168 -7311.9061 -3508.3002 -2567.4935 -102.3297 -152.3375 -201.2224 80.7374 -50.5909 156.2067 -1759.4656 -1862.3669 -968.6240 104.8899 98.4840 -132.6490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1544.0823522 5.915E-9 8.545E-6 4.2920089,4.9437175,-9.2357264,-4.18138,5.3700015,-5.4375308 C01 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 141 C1[X(C21H20BIN2O4)] 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 0 481.95116999999965 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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 49 12 14 12 12 14 1 1 127 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 11 12 16 16 12 1 1 1 12 16 16 12 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 126.9004000 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 1.0078250 1.0078250 11.0093053 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 5 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 3 0 0 0 0 1 1 1 0 0 0 0 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 5830.0000000 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 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e8_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 R52 1 1 1 2 2 3 3 4 4 5 8 9 9 10 10 11 11 12 12 14 14 16 20 20 21 21 22 22 23 23 25 25 27 31 31 31 31 32 32 32 36 36 37 39 39 39 43 43 44 46 46 46 2 5 35 3 20 4 6 5 7 9 35 10 11 12 13 14 15 16 17 16 18 19 21 22 23 24 25 26 27 28 27 29 30 32 33 35 36 34 35 43 37 38 39 40 41 42 44 45 46 47 48 49 1.3497 1.3527 1.5915 1.3794 1.4369 1.3553 1.0854 1.383 1.0852 1.4325 2.2469 1.3955 1.392 1.3916 1.0917 1.3921 1.0901 1.3935 1.0917 1.3927 1.0912 1.0914 1.3931 1.3904 1.3913 1.092 1.3923 1.0906 1.3934 1.0913 1.3926 1.0912 1.0913 1.5268 1.0908 1.5946 1.4736 1.0918 1.5892 1.476 1.3599 1.2054 1.412 1.0993 1.0972 1.1006 1.3414 1.2087 1.4124 1.1003 1.0961 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 5 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 2 2 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 32 32 33 33 35 31 31 34 34 35 1 1 1 8 31 31 37 36 37 37 37 40 40 41 32 32 44 43 44 44 44 47 47 48 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 32 32 32 32 32 35 35 35 35 36 36 36 37 39 39 39 39 39 39 43 43 43 44 46 46 46 46 46 46 5 35 35 3 20 20 4 6 6 5 7 7 4 9 9 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 33 36 35 36 36 34 43 35 43 43 8 31 32 31 37 38 38 39 40 41 42 41 42 42 44 45 45 46 47 48 49 48 49 49 105.7417 124.3384 129.9162 110.5541 124.8913 124.3829 106.6535 121.8477 131.4878 106.9834 131.0778 121.9181 110.067 126.1412 123.3503 118.3151 120.8224 120.8541 119.5091 120.1 120.3609 119.0877 120.3363 120.5738 120.0866 119.603 120.2968 120.5853 119.1514 120.2631 119.8605 120.0387 120.1 118.423 120.1187 121.4395 119.1424 119.7086 121.1152 118.8966 119.9247 121.1465 120.0146 119.7294 120.241 120.2938 119.4675 120.2319 120.2057 119.8716 119.9158 115.9633 119.9134 116.4066 111.9826 122.6931 115.7804 122.8729 114.9727 111.3504 122.1534 109.9711 122.2404 116.8972 119.6816 112.6767 125.9068 121.4072 115.9355 111.1458 106.4794 110.9223 110.404 108.1808 109.7125 113.3204 124.1134 122.5378 116.3593 110.7576 106.3503 111.1435 109.9294 108.4442 110.2127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A86 A87 8 8 35 35 32 32 1 1 -1 -2 226.8683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 144.8866 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 5 5 35 35 2 2 35 35 2 2 2 5 5 5 1 1 20 20 1 1 3 3 2 2 6 6 3 3 7 7 1 1 4 4 5 5 11 11 5 5 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 2 2 22 22 2 2 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 33 33 36 36 33 33 36 36 32 32 33 33 35 35 34 43 31 31 34 34 35 35 31 38 36 36 36 32 45 43 43 43 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 36 36 37 37 37 43 43 44 44 44 2 2 2 2 5 5 5 5 35 35 35 35 35 35 3 3 3 3 20 20 20 20 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 32 32 32 32 35 35 35 35 36 36 36 36 36 36 35 35 43 43 43 43 43 43 37 37 39 39 39 44 44 46 46 46 3 20 3 20 4 9 4 9 8 31 32 8 31 32 4 6 4 6 21 22 21 22 5 7 5 7 1 9 1 9 10 11 10 11 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 34 43 34 43 1 8 1 8 37 38 37 38 37 38 1 1 44 45 44 45 44 45 39 39 40 41 42 46 46 47 48 49 0.1126 -175.2893 -179.2445 5.3536 -0.1637 172.3768 179.1442 -8.3153 88.9569 -122.6016 -55.9297 -90.2364 58.2051 124.877 -0.0194 178.9031 175.4107 -5.6668 102.826 -75.6191 -71.9556 109.5993 -0.0806 178.246 -178.8587 -0.5321 0.1549 -172.6348 -178.359 8.8513 -129.7306 49.2246 41.8751 -139.1697 178.4986 0.4807 -0.4562 -178.4741 -177.6173 1.8461 1.3112 -179.2254 -0.7024 -179.3675 177.3103 -1.3549 -1.0207 178.8027 179.5172 -0.6594 0.9881 -178.6844 179.6439 -0.0287 -0.1185 179.5538 -179.9399 -0.2676 -177.7874 0.119 0.6362 178.5426 177.4293 -0.5337 -0.968 -178.9309 0.1493 178.7413 -177.7267 0.8652 0.5183 -178.5378 178.4555 -0.6007 -0.586 178.4576 -179.1706 -0.1271 0.2479 -178.7952 179.2968 0.2537 147.0004 4.4832 7.493 -135.0242 -150.1219 -4.6065 -5.5051 140.0103 -28.089 153.0127 -169.0693 12.0323 44.9371 -133.9612 -5.6098 134.4872 -9.6734 172.2264 -153.6347 28.2651 65.0009 -113.0993 176.49 -4.5555 54.3304 174.6114 -66.0693 -172.602 5.5322 60.1016 179.5133 -60.5187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00222 0.00231 0.00430 0.00446 0.00539 0.00807 0.01003 0.01241 0.01475 0.01687 0.01710 0.01756 0.01797 0.01817 0.01843 0.01868 0.01911 0.01944 0.02073 0.02321 0.02341 0.02395 0.02407 0.02533 0.02570 0.02605 0.02676 0.02738 0.02915 0.02947 0.02968 0.02987 0.03004 0.03061 0.03878 0.04341 0.04381 0.05010 0.05252 0.05434 0.06441 0.07198 0.07803 0.08207 0.08287 0.08434 0.08438 0.09005 0.10091 0.10501 0.10827 0.11010 0.11053 0.11334 0.11473 0.11607 0.11674 0.12245 0.12250 0.12459 0.12513 0.13198 0.13350 0.13847 0.14535 0.16214 0.16492 0.18491 0.18727 0.18883 0.18918 0.18948 0.19013 0.19049 0.19064 0.19556 0.19623 0.20555 0.21239 0.21614 0.21853 0.22192 0.22804 0.23267 0.23744 0.24335 0.25603 0.25972 0.27544 0.28204 0.28785 0.29978 0.30926 0.33593 0.34251 0.34318 0.34363 0.34432 0.35097 0.35444 0.35691 0.36218 0.36414 0.36508 0.36548 0.36619 0.36632 0.36666 0.36669 0.36809 0.36818 0.36923 0.37044 0.37307 0.38325 0.38521 0.38621 0.39589 0.40125 0.41050 0.42810 0.43351 0.43693 0.43840 0.44331 0.45393 0.46259 0.47645 0.49006 0.49896 0.49974 0.49984 0.50125 0.51885 0.53725 0.53917 0.60022 0.61476 0.91104 0.92540 Angle between quadratic step and forces= 72.45 degrees. 1 2 3 0.00424722 0.00000850 0.00000000 0.00000519 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.55054 2.55620 3.00746 2.60666 2.71525 2.56108 2.05114 2.61347 2.05076 2.70707 4.24606 2.63714 2.63046 2.62972 2.06296 2.63068 2.06003 2.63336 2.06296 2.63190 2.06202 2.06249 2.63250 2.62748 2.62911 2.06355 2.63102 2.06084 2.63323 2.06230 2.63168 2.06205 2.06233 2.88531 2.06140 3.01344 2.78466 2.06327 3.00310 2.78925 2.56982 2.27789 2.66827 2.07744 2.07343 2.07976 2.53492 2.28412 2.66912 2.07921 2.07131 2.07863 1.84554 2.17011 2.26746 1.92953 2.17976 2.17089 1.86146 2.12664 2.29490 1.86721 2.28774 2.12787 1.92103 2.20158 2.15287 2.06499 2.10875 2.10930 2.08583 2.09614 2.10069 2.07847 2.10027 2.10441 2.09591 2.08747 2.09958 2.10461 2.07958 2.09899 2.09196 2.09507 2.09614 2.06687 2.09647 2.11952 2.07943 2.08931 2.11386 2.07514 2.09308 2.11441 2.09465 2.08967 2.09860 2.09952 2.08510 2.09844 2.09799 2.09215 2.09293 2.02394 2.09288 2.03168 1.95446 2.14140 2.02075 2.14454 2.00665 1.94343 2.13198 1.91936 2.13350 2.04024 2.08884 1.96658 2.19749 2.11896 2.02346 1.93986 1.85842 1.93596 1.92691 1.88811 1.91484 1.97781 2.16619 2.13869 2.03085 1.93308 1.85616 1.93982 1.91863 1.89271 1.92357 3.95960 2.52875 0.00197 -3.05938 -3.12841 0.09344 -0.00286 3.00854 3.12666 -0.14513 1.55259 -2.13980 -0.97616 -1.57492 1.01587 2.17951 -0.00034 3.12245 3.06149 -0.09890 1.79465 -1.31980 -1.25586 1.91287 -0.00141 3.11098 -3.12167 -0.00929 0.00270 -3.01305 -3.11295 0.15448 -2.26423 0.85913 0.73086 -2.42897 3.11539 0.00839 -0.00796 -3.11496 -3.10001 0.03222 0.02289 -3.12807 -0.01226 -3.13055 3.09465 -0.02365 -0.01782 3.12070 3.13317 -0.01151 0.01725 -3.11863 3.13538 -0.00050 -0.00207 3.13381 -3.14054 -0.00467 -3.10298 0.00208 0.01110 3.11616 3.09672 -0.00931 -0.01689 -3.12293 0.00261 3.11962 -3.10192 0.01510 0.00905 -3.11607 3.11464 -0.01048 -0.01023 3.11467 -3.12712 -0.00222 0.00433 -3.12057 3.12932 0.00443 2.56564 0.07825 0.13078 -2.35662 -2.62012 -0.08040 -0.09608 2.44364 -0.49025 2.67057 -2.95082 0.21000 0.78430 -2.33806 -0.09791 2.34724 -0.16883 3.00592 -2.68143 0.49332 1.13448 -1.97396 3.08033 -0.07951 0.94824 3.04754 -1.15313 -3.01247 0.09656 1.04897 3.13310 -1.05625 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 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 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0.1902679 0.1222202 0.1088659 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= 545 544 544 544 545 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1544.08235224437 -1544.08235224 1 1.347215514205e+03 -9.973331989889e+03 3.860437887126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572249960 LenY= 1571949108 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 14827 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.52D-14 1.00D-09 XBig12= 1.62D+02 3.30D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.52D-14 1.00D-09 XBig12= 1.78D+01 5.33D-01. 147 vectors produced by pass 2 Test12= 4.52D-14 1.00D-09 XBig12= 4.25D-01 6.13D-02. 147 vectors produced by pass 3 Test12= 4.52D-14 1.00D-09 XBig12= 5.79D-03 8.70D-03. 147 vectors produced by pass 4 Test12= 4.52D-14 1.00D-09 XBig12= 6.09D-05 7.66D-04. 147 vectors produced by pass 5 Test12= 4.52D-14 1.00D-09 XBig12= 4.30D-07 5.16D-05. 138 vectors produced by pass 6 Test12= 4.52D-14 1.00D-09 XBig12= 2.72D-09 3.49D-06. 62 vectors produced by pass 7 Test12= 4.52D-14 1.00D-09 XBig12= 1.39D-11 2.56D-07. 3 vectors produced by pass 8 Test12= 4.52D-14 1.00D-09 XBig12= 7.04D-14 1.78D-08. 2 vectors produced by pass 9 Test12= 4.52D-14 1.00D-09 XBig12= 4.07D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1087 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.405 4.844 264.672 -7.247 17.341 209.392 358.632 4.675 322.418 -14.955 28.139 257.791 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT20172S 2025-06-27T10:32:42.000 -19.28672 -19.27311 -19.21709 -19.20790 -14.55371 -14.55029 -10.40375 -10.39860 -10.39584 -10.37448 -10.37382 -10.36925 -10.36186 -10.34604 -10.33088 -10.32892 -10.32239 -10.32210 -10.31894 -10.31815 -10.31740 -10.31721 -10.31525 -10.31330 -10.31284 -10.27540 -10.27518 -6.91352 -6.85857 -4.93215 -4.92273 -4.92257 -1.96646 -1.96348 -1.96335 -1.95531 -1.95529 -1.18583 -1.18193 -1.17364 -1.08476 -1.07471 -1.07397 -0.97852 -0.96032 -0.91186 -0.89375 -0.87823 -0.86000 -0.85536 -0.84735 -0.81984 -0.79184 -0.77706 -0.76274 -0.74936 -0.72109 -0.71861 -0.71561 -0.70405 -0.69696 -0.66902 -0.64621 -0.63733 -0.63182 -0.60879 -0.60632 -0.60115 -0.58740 -0.57949 -0.57569 -0.56941 -0.56904 -0.56198 -0.55275 -0.54707 -0.54056 -0.53886 -0.53489 -0.53096 -0.52573 -0.52196 -0.51923 -0.50283 -0.48639 -0.48540 -0.47703 -0.46956 -0.46318 -0.46175 -0.45531 -0.45471 -0.44595 -0.43883 -0.43015 -0.42429 -0.41624 -0.39252 -0.38235 -0.37282 -0.36396 -0.35965 -0.35251 -0.34989 -0.34430 -0.34281 -0.33671 -0.32372 -0.32079 -0.30040 -0.28283 0.01636 0.04045 0.04314 0.04641 0.05463 0.07362 0.09735 0.11879 0.12453 0.13362 0.13844 0.14465 0.15648 0.16672 0.17463 0.17721 0.18356 0.18982 0.19336 0.20007 0.20182 0.20264 0.20574 0.21517 0.22084 0.22207 0.22369 0.22549 0.23283 0.23524 0.23795 0.24127 0.24209 0.24957 0.26920 0.27589 0.27995 0.28686 0.28735 0.30127 0.30831 0.32327 0.33623 0.33930 0.35163 0.36184 0.36571 0.37094 0.37291 0.38908 0.39179 0.39438 0.39575 0.39928 0.41073 0.41666 0.42796 0.43336 0.44238 0.44284 0.45694 0.46071 0.46826 0.47778 0.47977 0.48293 0.48739 0.49407 0.50080 0.50713 0.51387 0.51448 0.51932 0.52633 0.53274 0.53718 0.53757 0.54778 0.55212 0.55610 0.55801 0.55998 0.56384 0.56851 0.56941 0.57251 0.57720 0.58331 0.58678 0.59248 0.59627 0.60807 0.61422 0.61870 0.62629 0.63125 0.63683 0.63906 0.64892 0.65480 0.66173 0.67387 0.68235 0.68421 0.69346 0.70205 0.70471 0.71459 0.71516 0.72017 0.72436 0.72761 0.72975 0.73389 0.73607 0.73967 0.74204 0.74452 0.74786 0.75523 0.75989 0.76171 0.76560 0.76935 0.77237 0.78004 0.78322 0.78774 0.79191 0.79450 0.79528 0.80054 0.80537 0.81033 0.81595 0.81989 0.82643 0.82947 0.83593 0.84354 0.84763 0.85185 0.85768 0.86183 0.87624 0.87805 0.88827 0.89736 0.90384 0.91486 0.91724 0.92381 0.93536 0.94139 0.94581 0.95873 0.96667 0.97669 0.98158 0.99248 0.99966 1.01174 1.02366 1.03232 1.04576 1.06014 1.07800 1.08374 1.10580 1.11715 1.12156 1.14257 1.14942 1.15449 1.15950 1.17056 1.17936 1.18183 1.19631 1.22314 1.23731 1.23929 1.25407 1.26155 1.27076 1.27625 1.28707 1.29552 1.29659 1.30435 1.31404 1.32182 1.32583 1.32820 1.33122 1.34399 1.34621 1.34743 1.36159 1.37575 1.37746 1.38135 1.38921 1.39555 1.40711 1.41603 1.43445 1.44393 1.46144 1.48609 1.50177 1.51757 1.54119 1.54239 1.55625 1.56962 1.59252 1.60753 1.61208 1.61731 1.61876 1.62983 1.65872 1.66376 1.67701 1.68039 1.69365 1.70527 1.72483 1.72655 1.73283 1.74536 1.75034 1.75366 1.76188 1.77302 1.77732 1.78756 1.79279 1.80355 1.82531 1.82835 1.83070 1.83463 1.83672 1.84338 1.84546 1.85056 1.85163 1.86205 1.86456 1.86574 1.87420 1.87705 1.88069 1.88204 1.88875 1.89569 1.89767 1.91058 1.92386 1.92816 1.94017 1.94488 1.94750 1.95747 1.96108 1.96377 1.98747 1.99435 1.99892 2.00162 2.00524 2.01059 2.01988 2.02522 2.02828 2.03718 2.04246 2.05250 2.06155 2.06446 2.06691 2.06995 2.07364 2.08054 2.08434 2.10672 2.12362 2.13017 2.13864 2.15232 2.15970 2.18180 2.19166 2.20419 2.20703 2.23142 2.23746 2.23765 2.24713 2.25456 2.26422 2.26961 2.27706 2.29729 2.30866 2.32471 2.35164 2.35687 2.36099 2.36800 2.37190 2.37564 2.38527 2.38751 2.39158 2.40134 2.40709 2.41322 2.41739 2.42236 2.42818 2.43038 2.44162 2.44647 2.47854 2.49153 2.50731 2.51030 2.53653 2.56592 2.58417 2.59452 2.61322 2.62975 2.65353 2.66469 2.67742 2.68857 2.69708 2.70571 2.71006 2.72191 2.72345 2.73219 2.74343 2.76230 2.76670 2.77004 2.77601 2.78060 2.79863 2.80471 2.80793 2.81310 2.81645 2.82607 2.83423 2.84004 2.90620 2.91474 2.92316 2.92570 2.94648 2.94989 2.95755 2.96245 2.96471 2.97142 2.98239 3.00234 3.02038 3.03095 3.03357 3.05805 3.09033 3.10384 3.10950 3.11155 3.14776 3.15912 3.17456 3.19460 3.21116 3.22265 3.28700 3.29494 3.32927 3.33947 3.34834 3.35684 3.41079 3.45912 3.55747 3.56235 3.57490 3.72818 3.74829 3.75248 3.76215 3.78514 3.79777 18.97925 19.06247 19.25244 56.83132 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 49 C N C C N H H I C C C C H C H C H H H C C C C H C H C H H H C C H H B C O O C H H H C O O C H H H 0.367070 -0.224191 0.074105 0.068342 -0.217082 0.071662 0.073002 -0.193413 0.123951 -0.052044 0.046518 -0.016145 0.017361 -0.014030 0.026496 0.016051 0.029309 0.037424 0.032289 0.051176 0.012007 0.057337 -0.017836 0.018046 -0.021977 0.021421 0.031769 0.029067 0.032155 0.030603 0.023517 -0.106959 0.064984 0.048419 -0.392460 0.261479 -0.367211 -0.248235 0.140276 0.042880 0.034396 0.048835 0.266948 -0.329978 -0.270466 0.143847 0.041396 0.046153 0.041736 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 14 16 20 21 22 23 25 27 31 32 35 36 37 38 39 43 44 45 46 C N C C N I C C C C C C C C C C C C C C B C O O C C O O C 0.367070 -0.224191 0.145766 0.141345 -0.217082 -0.193413 0.123951 -0.034683 0.073014 0.013164 0.023394 0.048340 0.051176 0.030053 0.078757 0.011231 0.010178 0.062372 0.088501 -0.058540 -0.392460 0.261479 -0.367211 -0.248235 0.266387 0.266948 -0.329978 -0.270466 0.273132 -0.00000 9.36432248e-01 -2.53698368e+00 1.03827615e+00 3.40404749e+02 4.84435641e+00 2.64671655e+02 -7.24657530e+00 1.73409805e+01 2.09391994e+02 -7.9680 -0.0007 -0.0005 -0.0004 2.1333 4.1859 18.1866 32.6982 37.9257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0661 32.5139 37.8695 41.5958 52.6264 57.5336 60.5935 65.7493 72.9835 78.5828 82.2190 98.3176 111.1868 125.0692 130.6754 145.1802 167.5936 172.2342 183.9391 191.1539 217.5587 221.9813 255.7407 272.2867 325.8857 326.7954 354.2336 376.8183 405.2639 421.2976 422.5929 424.7073 440.2119 446.5525 486.5500 537.7617 549.9355 600.9727 626.9946 630.8126 654.3260 671.4172 676.4790 704.9602 714.5222 719.6909 734.2504 742.5394 751.1146 774.0336 785.5687 796.0995 799.4089 813.6905 859.4903 867.0557 867.8455 887.3938 893.0625 942.0746 950.6065 953.2323 962.1665 976.9558 997.5497 1003.4214 1009.5221 1013.9654 1024.5901 1026.3452 1039.4309 1040.7560 1043.4248 1062.2208 1063.5179 1111.6072 1113.4421 1124.3939 1139.0723 1146.1538 1153.0976 1165.1589 1181.6296 1181.6404 1185.2247 1186.2485 1194.8580 1200.6914 1213.1144 1217.5792 1239.0517 1264.7823 1285.4181 1298.0290 1334.1132 1334.8098 1344.0732 1376.8088 1377.7025 1395.5743 1421.8619 1430.1670 1461.0924 1467.9322 1472.9570 1475.5975 1488.1943 1491.4166 1495.8312 1504.6540 1515.6915 1528.4482 1560.4380 1565.8895 1645.7067 1690.1257 1692.2143 1699.9213 1701.8128 1851.9178 1866.9934 3057.3296 3058.1507 3153.0074 3155.8901 3183.9085 3193.7719 3210.7863 3211.2075 3213.2408 3218.8267 3219.5159 3224.9786 3226.4743 3228.1713 3230.7364 3236.4012 3238.2549 3242.7611 3304.9552 3324.8728 5.2812 4.6390 5.1081 5.2506 4.7996 4.9940 5.2734 6.0331 5.8883 7.4338 3.9287 4.0792 3.8089 1.3353 3.7849 4.8130 1.6855 4.3106 5.2838 4.3714 3.8817 4.9120 5.5690 5.1705 4.2619 4.0039 4.5585 5.7342 5.3594 3.7992 3.4386 3.5377 5.9846 6.3508 4.3545 3.7326 4.4316 3.8651 5.8820 6.4122 6.3759 5.1001 4.0232 5.4307 1.7653 1.7167 4.9674 1.4893 4.4401 3.0962 3.7109 2.5734 2.3980 4.6438 1.2600 1.2523 5.4547 1.3997 6.1306 4.1660 4.3293 1.4490 1.4168 7.0357 1.7961 1.4746 1.3739 1.3691 4.2231 4.7558 1.4128 1.3901 2.2364 1.9711 1.7449 1.4157 1.4262 1.5031 5.8805 4.5391 1.9106 2.1892 1.0962 1.0976 1.3026 1.3019 1.1144 1.1122 1.4922 1.5205 3.2284 1.5205 2.3052 5.9859 1.4350 1.4880 3.3931 4.4854 5.3649 6.1350 4.1547 3.2004 1.0879 1.0420 1.1443 1.2142 1.2437 1.1653 2.3913 2.5569 3.3969 5.2014 3.2109 3.8297 5.5898 6.7582 6.7878 6.3842 6.4088 11.6795 11.7437 1.0322 1.0318 1.1073 1.1061 1.1084 1.1074 1.0873 1.0888 1.0882 1.0906 1.0910 1.0948 1.0885 1.0943 1.0981 1.0982 1.1012 1.0999 1.0929 1.1132 0.0010 0.0029 0.0043 0.0054 0.0078 0.0097 0.0114 0.0154 0.0185 0.0270 0.0156 0.0232 0.0277 0.0123 0.0381 0.0598 0.0279 0.0753 0.1053 0.0941 0.1082 0.1426 0.2146 0.2259 0.2667 0.2519 0.3370 0.4797 0.5186 0.3973 0.3618 0.3760 0.6833 0.7461 0.6073 0.6360 0.7896 0.8225 1.3624 1.5033 1.6083 1.3546 1.0847 1.5901 0.5310 0.5239 1.5779 0.4838 1.4759 1.0930 1.3493 0.9609 0.9029 1.8115 0.5484 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-0.000019485 -0.000016386 0.000000375 0.000004574 -0.000005469 -0.000007258 -0.000004645 -0.000001312 0.000004049 0.000000017 0.000000628 -0.000001131 -0.000000054 0.000000955 0.000002587 481.95116999999965 AuxInfo=1/0/N:39,46,16,27,12,14,23,25,10,11,21,22,4,3,9,20,31,32,36,43,1,35,8,5,2,38,45,37,44/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,26.1,27.1/rA:49nC3NC3C3NHHIC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHH/rB:s1;s2;s3;s1s4;s3;s4;;s5;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;;s31;s31;s32;s1s8s31s32;s31;s36;s36;s37;s39;s39;s39;s32;s43;s43;s44;s46;s46;s46;/rC:-1.0098,.0641,.6982;-1.9677,-.7414,.193;-2.7148,-.071,-.7531;-2.205,1.1821,-.834;-1.1577,1.2511,.0665;-3.5254,-.5536,-1.29;-2.4753,2.0225,-1.4652;1.8681,-1.2511,.8089;-.4661,2.4661,.3785;-1.2167,3.6303,.5478;.9175,2.4804,.5307;-.5735,4.8181,.8823;-2.3036,3.6,.4499;1.5474,3.6708,.8831;1.497,1.5687,.3842;.8085,4.8379,1.0606;-1.1603,5.7275,1.0252;2.6296,3.6786,1.022;1.3095,5.7652,1.3439;-2.2437,-2.076,.6483;-3.3518,-2.2813,1.4672;-1.3968,-3.1217,.2984;-3.6065,-3.5592,1.9547;-3.9845,-1.4353,1.7438;-1.6578,-4.3948,.7979;-.5264,-2.9299,-.33;-2.7567,-4.6132,1.625;-4.4601,-3.7269,2.6137;-.9856,-5.2174,.5488;-2.9444,-5.6095,2.029;.1961,.3781,3.1943;-.5313,-.9639,3.1601;1.1883,.3721,3.6475;-1.618,-.9176,3.2551;.0487,-.3814,1.8;-.5482,1.6095,3.5125;-1.8597,1.5351,3.1607;-.0868,2.6058,4.01;-2.6555,2.6495,3.5047;-2.225,3.5811,3.1107;-3.6462,2.4712,3.0681;-2.7436,2.7472,4.5974;.0114,-2.1854,3.7862;1.2803,-2.0513,4.1999;-.6005,-3.2225,3.891;1.917,-3.2249,4.6607;1.9535,-3.9861,3.8671;2.9344,-2.9326,4.9451;1.3877,-3.6497,5.5263; Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 141 C1[X(C21H20BIN2O4)] 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 0 481.95116999999965 AuxInfo=1/0/N:39,46,16,27,12,14,23,25,10,11,21,22,4,3,9,20,31,32,36,43,1,35,8,5,2,38,45,37,44/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,26.1,27.1/rA:49nC3NC3C3NHHIC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHH/rB:s1;s2;s3;s1s4;s3;s4;;s5;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;;s31;s31;s32;s1s8s31s32;s31;s36;s36;s37;s39;s39;s39;s32;s43;s43;s44;s46;s46;s46;/rC:-1.0098,.0641,.6982;-1.9677,-.7414,.193;-2.7148,-.071,-.7531;-2.205,1.1821,-.834;-1.1577,1.2511,.0665;-3.5254,-.5536,-1.29;-2.4753,2.0225,-1.4652;1.8681,-1.2511,.8089;-.4661,2.4661,.3785;-1.2167,3.6303,.5478;.9175,2.4804,.5307;-.5735,4.8181,.8823;-2.3036,3.6,.4499;1.5474,3.6708,.8831;1.497,1.5687,.3842;.8085,4.8379,1.0606;-1.1603,5.7275,1.0252;2.6296,3.6786,1.022;1.3095,5.7652,1.3439;-2.2437,-2.076,.6483;-3.3518,-2.2813,1.4672;-1.3968,-3.1217,.2984;-3.6065,-3.5592,1.9547;-3.9845,-1.4353,1.7438;-1.6578,-4.3948,.7979;-.5264,-2.9299,-.33;-2.7567,-4.6132,1.625;-4.4601,-3.7269,2.6137;-.9856,-5.2174,.5488;-2.9444,-5.6095,2.029;.1961,.3781,3.1943;-.5313,-.9639,3.1601;1.1883,.3721,3.6475;-1.618,-.9176,3.2551;.0487,-.3814,1.8;-.5482,1.6095,3.5125;-1.8597,1.5351,3.1607;-.0868,2.6058,4.01;-2.6555,2.6495,3.5047;-2.225,3.5811,3.1107;-3.6462,2.4712,3.0681;-2.7436,2.7472,4.5974;.0114,-2.1854,3.7862;1.2803,-2.0513,4.1999;-.6005,-3.2225,3.891;1.917,-3.2249,4.6607;1.9535,-3.9861,3.8671;2.9344,-2.9326,4.9451;1.3877,-3.6497,5.5263; chk=e8_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 49 12 14 12 12 14 1 1 127 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 11 12 16 16 12 1 1 1 12 16 16 12 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 126.9004000 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 1.0078250 1.0078250 11.0093053 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 5 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 3 0 0 0 0 1 1 1 0 0 0 0 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 5830.0000000 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 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e8_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1367 A 1198 A 1198 1877 1367 111 111 3221.6476695435 49 49 49 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 -0.0514332292 0.000000 1.349689 0.000000 2.243134 1.379387 0.000000 2.241915 2.193388 1.355265 0.000000 1.352682 2.154539 2.200990 1.382988 0.000000 3.265364 2.158906 1.085415 2.227973 3.271524 0.000000 3.265461 3.262878 2.224240 1.085214 2.162718 2.787400 0.000000 3.166091 3.918152 4.983481 5.020927 3.995858 5.829305 5.895127 0.000000 2.483453 3.546500 3.574174 2.478523 1.432520 4.611097 2.762832 4.410325 0.000000 3.575356 4.449929 4.199595 2.979918 2.428169 5.119822 2.867282 5.780312 1.395515 0.000000 3.095306 4.338009 4.620794 3.646701 2.456245 5.679728 3.962906 3.860663 1.391982 2.424365 0.000000 4.777507 5.772973 5.582437 4.339160 3.705489 6.502921 4.116226 6.542268 2.407711 1.391587 2.794904 0.000000 3.773318 4.361978 3.884979 2.739449 2.641537 4.666140 2.487164 6.408147 2.160382 1.091669 3.411075 2.159619 0.000000 4.425082 5.683245 5.902926 4.818985 3.720102 6.949854 4.940980 4.932858 2.399924 2.784640 1.392098 2.411268 3.875865 0.000000 2.940467 4.168571 4.660615 3.916428 2.692385 5.703596 4.405122 2.875648 2.158429 3.411888 1.090123 3.884996 4.309816 2.161043 0.000000 5.121203 6.291967 6.308800 5.102538 4.209468 7.305898 5.008948 6.185643 2.777599 2.413020 2.418821 1.393513 3.404420 1.392740 3.408710 0.000000 5.674759 6.571971 6.261113 5.020816 4.577921 7.099701 4.653866 7.610363 3.396533 2.151545 3.886552 1.091670 2.482749 3.403166 4.976649 2.160673 0.000000 5.139556 6.431114 6.765646 5.749040 4.598883 7.819274 5.915168 4.992734 3.386362 3.875771 2.146736 3.402603 4.966880 1.091172 2.478182 2.159206 4.308284 0.000000 6.188597 7.375704 7.392886 6.172576 5.300622 8.381018 6.018669 7.058794 3.868937 3.401996 3.406628 2.157724 4.306019 2.157681 4.308921 1.091423 2.490589 2.490023 0.000000 2.470797 1.436850 2.491137 3.579635 3.547810 2.778024 4.617135 4.196723 4.885010 5.798820 5.546811 7.097349 5.679748 6.888550 5.229320 7.568843 7.887266 7.550096 8.636727 0.000000 3.402487 2.431173 3.197003 4.313421 4.387867 3.258428 5.281069 5.361070 5.661303 6.352208 6.463504 7.646043 6.059941 7.731070 6.285331 8.255647 8.314884 8.455503 9.299916 1.393060 0.000000 3.234032 2.450046 3.485603 4.523083 4.385412 3.694447 5.544011 3.797220 5.665368 6.759004 6.065728 8.003684 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0 0 0 0 0 481.95116999999965 AuxInfo=1/0/N:39,46,16,27,12,14,23,25,10,11,21,22,4,3,9,20,31,32,36,43,1,35,8,5,2,38,45,37,44/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.4,26.1,27.1/rA:49nC3NC3C3NHHIC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHCCHHB4C3OO1CHHHC3OO1CHHH/rB:s1;s2;s3;s1s4;s3;s4;;s5;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;;s31;s31;s32;s1s8s31s32;s31;s36;s36;s37;s39;s39;s39;s32;s43;s43;s44;s46;s46;s46;/rC:.4023,-.9091,.6749;-.3823,-1.9528,1.0164;.3602,-2.9326,1.6421;1.6376,-2.4821,1.6879;1.6484,-1.2365,1.087;-.0931,-3.8477,2.0098;2.534,-2.9218,2.113;-.7724,1.9179,1.4827;2.8493,-.5068,.8085;3.9457,-1.2055,.3012;2.9135,.8678,1.0179;5.1145,-.5162,-.0077;3.8737,-2.2793,.1184;4.082,1.5488,.6881;2.0562,1.4031,1.4264;5.1809,.8636,.1755;5.9695,-1.0595,-.4144;4.1265,2.6294,.8333;6.0905,1.4065,-.0872;-1.7743,-2.0783,.683;-2.1322,-2.9294,-.3601;-2.7266,-1.3361,1.3726;-3.4709,-3.0269,-.7261;-1.3585,-3.481,-.8982;-4.0623,-1.4366,.9929;-2.4169,-.6641,2.1738;-4.4337,-2.2765,-.054;-3.7595,-3.675,-1.5553;-4.8142,-.8401,1.5119;-5.4797,-2.3356,-.3595;.4701,.9039,-1.4445;-.8922,.2147,-1.4246;.4582,1.9802,-1.6216;-.9116,-.8097,-1.802;-.1208,.4083,-.0487;1.6153,.2494,-2.1014;1.5193,-1.1071,-2.0933;2.5654,.809,-2.5884;2.5429,-1.8026,-2.7731;3.5357,-1.5055,-2.406;2.3701,-2.8701,-2.5874;2.5027,-1.6027,-3.8546;-2.1524,.922,-1.7249;-2.0069,2.2528,-1.8111;-3.2236,.3759,-1.8481;-3.1947,3.0068,-1.9351;-3.8511,2.8461,-1.0668;-2.8892,4.0583,-1.983;-3.7473,2.7298,-2.845; 0.1902679 0.1222202 0.1088659 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= 1350 1349 1349 1350 1350 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1544.80403321538 -1545.11686217296 -0.312828957589 -1545.43968446251 -0.322822289550 -1545.44003421728 -0.000349754761 -1545.44010894501 -0.000074727736 -1545.44014059331 -0.000031648300 -1545.44014178990 -0.000001196587 -1545.44014205201 -0.000000262113 -1545.44014207943 -0.000000027415 -1545.44014208317 -0.000000003740 -1545.44014208373 -0.000000000560 -1545.44014208385 -0.000000000119 -1545.44014208 12 1.354789901847e+03 -9.983238173262e+03 3.861411893017e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569097562 LenY= 1567227506 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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0.51632 0.52143 0.52724 0.52931 0.53209 0.53418 0.53888 0.54210 0.54498 0.54679 0.54895 0.55426 0.55693 0.55989 0.56254 0.56704 0.56886 0.57249 0.57445 0.57696 0.58291 0.58566 0.58957 0.60056 0.60303 0.60920 0.60976 0.61509 0.61567 0.62255 0.62370 0.62482 0.62961 0.63672 0.64123 0.64333 0.65027 0.65504 0.65781 0.66665 0.67183 0.67697 0.68439 0.68628 0.69164 0.69592 0.69870 0.70295 0.71188 0.71460 0.71692 0.72306 0.73082 0.73369 0.73471 0.74236 0.74824 0.75367 0.75799 0.76295 0.76465 0.76660 0.77255 0.77656 0.77761 0.78362 0.78598 0.78904 0.79038 0.80470 0.80785 0.81141 0.81345 0.81803 0.82562 0.82833 0.83328 0.83702 0.84246 0.84860 0.85362 0.85813 0.86271 0.87155 0.87702 0.88234 0.88569 0.89204 0.89465 0.90182 0.90462 0.91224 0.91352 0.91908 0.92347 0.93105 0.93545 0.94112 0.94186 0.94549 0.94875 0.95041 0.95806 0.96402 0.96913 0.97070 0.97548 0.98034 0.98271 0.98834 0.99411 0.99874 1.00087 1.00369 1.00978 1.01581 1.02190 1.02961 1.03606 1.03797 1.04098 1.04623 1.04800 1.05587 1.05742 1.06215 1.06790 1.07227 1.07658 1.08382 1.08965 1.09092 1.09466 1.09683 1.10070 1.10738 1.11069 1.11424 1.11676 1.12851 1.12963 1.13655 1.13916 1.14389 1.15015 1.15039 1.15280 1.15694 1.16453 1.16898 1.17354 1.17521 1.17788 1.18696 1.19011 1.19310 1.19793 1.20346 1.20492 1.20998 1.21921 1.22330 1.22535 1.22630 1.23488 1.23809 1.24459 1.24678 1.25273 1.25617 1.26471 1.26790 1.27547 1.27612 1.28324 1.28706 1.29461 1.29922 1.30459 1.30749 1.31292 1.31974 1.32304 1.32550 1.33055 1.33343 1.34009 1.34816 1.35209 1.35550 1.35918 1.36290 1.36607 1.36792 1.37888 1.38578 1.39018 1.39568 1.39785 1.40014 1.40441 1.40852 1.41002 1.41689 1.42025 1.42383 1.43030 1.43780 1.44239 1.44524 1.44743 1.45276 1.45621 1.45942 1.46556 1.46939 1.47210 1.47628 1.48246 1.48905 1.49795 1.49862 1.50362 1.50519 1.50790 1.51658 1.51787 1.52466 1.52664 1.53556 1.53691 1.54165 1.54592 1.54972 1.55896 1.56100 1.56607 1.57851 1.58158 1.58473 1.59109 1.59535 1.59820 1.60410 1.60658 1.61478 1.61772 1.62415 1.63279 1.63828 1.64239 1.64784 1.64989 1.66188 1.67007 1.67891 1.68105 1.68454 1.69050 1.69125 1.69954 1.70122 1.70887 1.71413 1.71805 1.72362 1.72994 1.73318 1.73540 1.74681 1.74980 1.75824 1.75961 1.76326 1.76902 1.77526 1.78502 1.78920 1.79151 1.79429 1.80060 1.80861 1.81534 1.82471 1.82726 1.83236 1.84005 1.84656 1.85152 1.85989 1.86433 1.87305 1.88546 1.88976 1.89222 1.90068 1.91245 1.91977 1.92032 1.92610 1.93066 1.93474 1.94578 1.95207 1.96233 1.97071 1.97806 1.98297 1.98881 2.00430 2.01637 2.01820 2.02072 2.03050 2.03967 2.04588 2.05259 2.06117 2.06625 2.06970 2.07493 2.08103 2.08868 2.09773 2.10933 2.11596 2.12232 2.12569 2.12843 2.13424 2.14598 2.15336 2.15924 2.16705 2.17572 2.18173 2.19140 2.19530 2.20089 2.20879 2.22225 2.23855 2.23943 2.26181 2.26418 2.26929 2.27354 2.29035 2.30090 2.31199 2.32302 2.32809 2.33857 2.34604 2.34710 2.35559 2.35865 2.36608 2.37464 2.37996 2.38676 2.39226 2.40252 2.40678 2.41478 2.42013 2.42767 2.43835 2.44597 2.45155 2.45390 2.45649 2.46068 2.46356 2.47820 2.48551 2.49183 2.49828 2.50444 2.50819 2.51411 2.52925 2.53618 2.54177 2.55121 2.56202 2.57946 2.59793 2.60603 2.61353 2.62147 2.62533 2.63572 2.65087 2.65555 2.66091 2.66934 2.67707 2.68626 2.69823 2.70007 2.70632 2.72269 2.72928 2.73146 2.73435 2.75132 2.76835 2.77125 2.77554 2.78561 2.79459 2.79695 2.80241 2.80974 2.81377 2.81720 2.82245 2.82959 2.83403 2.84035 2.84881 2.85621 2.85794 2.86073 2.86414 2.87227 2.88066 2.88190 2.88700 2.88910 2.88947 2.89505 2.90163 2.90334 2.91053 2.91261 2.91752 2.92339 2.92560 2.93622 2.94777 2.95282 2.95812 2.96909 2.97075 2.98211 2.98521 2.98979 2.99798 3.00514 3.00981 3.02020 3.02478 3.03143 3.03344 3.03812 3.04522 3.04769 3.05868 3.05963 3.06027 3.06243 3.07123 3.07638 3.08616 3.08752 3.09458 3.09567 3.09996 3.10852 3.11288 3.11556 3.11927 3.12180 3.12542 3.12894 3.13277 3.13560 3.13860 3.14330 3.14787 3.14955 3.15396 3.16510 3.16863 3.17000 3.17248 3.17472 3.17734 3.18492 3.18703 3.19007 3.19307 3.20463 3.21120 3.21447 3.21775 3.22257 3.22497 3.22784 3.23543 3.23934 3.24325 3.24551 3.25109 3.25757 3.25951 3.26461 3.26650 3.26880 3.27333 3.28118 3.28722 3.29219 3.29548 3.29875 3.30730 3.31021 3.31249 3.31392 3.32128 3.32303 3.32905 3.33327 3.33602 3.33803 3.34568 3.34928 3.35291 3.35894 3.36310 3.37038 3.37194 3.38082 3.38292 3.38820 3.39019 3.39100 3.39627 3.40727 3.41019 3.41096 3.41624 3.42089 3.42305 3.42515 3.43143 3.43808 3.44246 3.44453 3.44995 3.45321 3.45612 3.46093 3.46974 3.47263 3.47888 3.48212 3.48605 3.48767 3.49056 3.49444 3.50424 3.50887 3.51259 3.52269 3.53032 3.53326 3.53456 3.53848 3.54402 3.54578 3.55156 3.55775 3.55820 3.56429 3.56718 3.57017 3.57759 3.58523 3.58739 3.58839 3.59344 3.59855 3.60614 3.61082 3.61137 3.61651 3.62034 3.63291 3.63611 3.64040 3.64446 3.65020 3.65183 3.65673 3.66114 3.66683 3.67879 3.68638 3.69525 3.69789 3.70710 3.71479 3.72012 3.73110 3.73543 3.74234 3.74706 3.75531 3.75704 3.76195 3.77012 3.77692 3.77773 3.78293 3.79294 3.79562 3.79971 3.80732 3.81034 3.81833 3.83481 3.84012 3.84521 3.84701 3.84922 3.85473 3.85876 3.86034 3.86820 3.87213 3.87840 3.87995 3.88322 3.89456 3.89703 3.89859 3.90383 3.91174 3.91319 3.91789 3.92096 3.92730 3.92963 3.93393 3.94379 3.95266 3.95343 3.95785 3.96265 3.96901 3.97252 3.98119 3.98548 3.99876 4.00390 4.01020 4.01630 4.02256 4.02676 4.03117 4.04203 4.05033 4.05529 4.06059 4.06168 4.06849 4.07204 4.08527 4.08929 4.09841 4.10696 4.11693 4.12073 4.13314 4.13699 4.14023 4.14524 4.15485 4.16082 4.16774 4.16920 4.17629 4.17951 4.19326 4.19469 4.19843 4.20943 4.21471 4.22433 4.23170 4.23529 4.23911 4.25832 4.26739 4.26856 4.27547 4.28131 4.28681 4.29011 4.29694 4.30166 4.30397 4.31174 4.31924 4.32489 4.32521 4.33091 4.33182 4.34282 4.34470 4.34928 4.35273 4.35566 4.36049 4.36590 4.36657 4.37837 4.38302 4.38343 4.39392 4.39788 4.39948 4.40375 4.40922 4.41215 4.41938 4.43075 4.43637 4.44426 4.46175 4.46819 4.47144 4.48910 4.49266 4.50225 4.50654 4.52407 4.53174 4.55136 4.55687 4.57124 4.57463 4.59210 4.59751 4.61279 4.62330 4.62811 4.63335 4.64510 4.65546 4.66429 4.67052 4.67439 4.68048 4.68407 4.69580 4.70732 4.71672 4.72674 4.73407 4.73686 4.74267 4.75529 4.76240 4.76973 4.78739 4.78888 4.78953 4.80131 4.80400 4.81026 4.81660 4.81770 4.82361 4.83012 4.83717 4.86018 4.86580 4.87299 4.87625 4.90034 4.91184 4.94125 4.94137 4.95276 4.96784 4.97098 4.98000 4.99670 5.00554 5.01983 5.02763 5.03453 5.03870 5.04205 5.05195 5.05407 5.06264 5.06888 5.07639 5.07952 5.08761 5.11146 5.12545 5.12898 5.14474 5.15751 5.16192 5.16364 5.18020 5.18782 5.18922 5.20360 5.21547 5.22737 5.23839 5.24678 5.26041 5.26414 5.26907 5.27980 5.28614 5.29856 5.30216 5.30722 5.30779 5.31903 5.32082 5.32178 5.34059 5.34754 5.34977 5.35211 5.36659 5.37490 5.37992 5.38894 5.40965 5.41486 5.42139 5.42854 5.43887 5.45391 5.46127 5.46611 5.47244 5.48712 5.49209 5.50516 5.51170 5.52211 5.53096 5.53827 5.54578 5.55425 5.57774 5.60011 5.60769 5.61725 5.63078 5.63290 5.64341 5.64429 5.64928 5.65090 5.68832 5.69846 5.70355 5.70690 5.72686 5.73562 5.74628 5.75612 5.77546 5.79018 5.82185 5.82646 5.82886 5.83646 5.84673 5.88319 5.89898 5.92739 5.96126 5.96477 5.97771 6.02953 6.07226 6.09469 6.10234 6.11496 6.13002 6.16291 6.17297 6.19224 6.22265 6.23635 6.25205 6.28812 6.31740 6.32319 6.36708 6.38964 6.41579 6.42758 6.45671 6.48807 6.51032 6.53308 6.57962 6.59550 6.63328 6.69280 6.70633 6.80110 6.85122 6.85385 6.86998 6.88746 6.90645 6.96883 6.98748 7.06957 7.07983 7.08808 7.11116 7.21057 7.22410 7.30827 7.32968 7.52913 7.53514 7.59333 7.60271 15.23558 22.96536 22.96958 23.02613 23.18957 23.21271 23.26186 23.27885 23.28678 23.30507 23.31714 23.37243 23.38802 23.51849 23.55656 23.62244 23.62319 23.70572 23.73837 23.74909 24.11139 24.12135 33.33623 33.49138 34.92851 34.98208 35.13174 43.16704 44.15500 44.20034 44.41960 44.48504 119.82355 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 49 C N C C N H H I C C C C H C H C H H H C C C C H C H C H H H C C H H B C O O C H H H C O O C H H H 0.013381 0.075951 -0.057671 -0.088853 0.071097 0.164895 0.166001 -0.162250 0.189922 -0.278135 -0.194189 -0.081836 0.134213 -0.060905 0.150252 -0.107200 0.125572 0.124362 0.121612 0.095077 -0.223350 -0.166981 -0.067484 0.127318 -0.094059 0.137990 -0.061251 0.118403 0.118564 0.116109 -0.131140 -0.116516 0.111440 0.119615 -0.163468 0.355539 -0.298981 -0.368517 -0.135276 0.103378 0.097832 0.117635 0.398089 -0.284732 -0.401950 -0.120447 0.099063 0.108400 0.103483 -0.00000 2.3543 -6.3109 2.5593 7.2056 -170.6881 -169.0351 -193.8908 -7.2329 2.8269 -0.7474 7.1832 8.8363 -16.0195 -7.2329 2.8269 -0.7474 -1.4370 73.2842 44.5582 -7.3874 19.2227 29.7215 -30.3193 4.1063 5.7368 12.5958 -7372.4973 -3551.2379 -2614.0958 -91.4920 -158.7725 -197.6373 79.5099 -43.8012 153.8052 -1785.5076 -1890.9384 -983.5419 110.5952 102.7899 -130.0235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2025-06-27T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1545.4401421 RMSD=6.447e-09 Dipole=-2.0900586,0.8270466,-1.7275247 Quadrupole=4.5996757,4.6747967,-9.2744724,-3.9829844,5.4423314,-5.5147797 PG=C01 [X(C21H20B1I1N2O4)] 0 -1.009816869 0.0641246742 0.6982146623 0 -1.967670773 -0.7414175032 0.1929639296 0 -2.7148092359 -0.0710371117 -0.7531237018 0 -2.20504747 1.182095967 -0.834020785 0 -1.1576740802 1.2510551897 0.0664847621 0 -3.5253540191 -0.553623286 -1.290016059 0 -2.4752958223 2.0224740744 -1.4652256421 0 1.8680513741 -1.2510745326 0.8089204021 0 -0.4660579275 2.466134943 0.3785116579 0 -1.2167219681 3.6303164391 0.5477675874 0 0.9175020423 2.480385069 0.5307360594 0 -0.5734657852 4.8181001899 0.8822916244 0 -2.3035772309 3.6000083063 0.4499462016 0 1.5473577463 3.6707892825 0.8830928882 0 1.4969589877 1.5687237845 0.3842069062 0 0.8084517137 4.8379397863 1.060583857 0 -1.1603097733 5.7274538793 1.0252363299 0 2.6296279257 3.6786317275 1.0219642374 0 1.3095140031 5.7652179848 1.3439480107 0 -2.2436714447 -2.0759581572 0.6483350433 0 -3.3517566176 -2.2812593343 1.4672459699 0 -1.3967739047 -3.1216868473 0.2984229643 0 -3.6065217103 -3.5591990035 1.9546780606 0 -3.9844945251 -1.435318926 1.7437516138 0 -1.6578250661 -4.3947858393 0.7979263916 0 -0.5263658207 -2.9298543211 -0.3299829094 0 -2.7567398403 -4.6131863908 1.625025001 0 -4.4601090834 -3.7268660847 2.6136607856 0 -0.9856001408 -5.2174220012 0.5487711343 0 -2.94440691 -5.6094665514 2.0290387661 0 0.1960886204 0.3781460864 3.1943357504 0 -0.5312735527 -0.9638699185 3.1600854014 0 1.1883196038 0.3721380995 3.6475374285 0 -1.617979589 -0.9175730747 3.2551342394 0 0.0486741188 -0.3814205679 1.7999829948 0 -0.5482069938 1.6094920526 3.5125239613 0 -1.8596860293 1.5350963151 3.1606790991 0 -0.0868439322 2.6058142028 4.0100092326 0 -2.6555481324 2.6495169249 3.5047365103 0 -2.225015423 3.5811155908 3.1106542406 0 -3.6462010524 2.4712138686 3.068057461 0 -2.7436322421 2.747221156 4.5974083241 0 0.0113507201 -2.1854228137 3.7861531993 0 1.2803059342 -2.0513384046 4.1998990991 0 -0.600488418 -3.2225442929 3.8910229726 0 1.9169966615 -3.2249039609 4.6607039859 0 1.9534593417 -3.9860745901 3.8670536218 0 2.93439966 -2.93263298 4.9450929768 0 1.3876515997 -3.6497345705 5.5262862118