Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 28-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 86 87 435 (5D, 7F) def2SVP 120 120 C1[X(C19H17BN3O2)] C1[X(C19H17BN3O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 313.03319999999985 0 2 AuxInfo=1/0/N:2,3,20,23,17,19,33,1,31,16,18,4,38,14,15,35,12,13,5,28,30,29,11,37,36,10/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.5,14.3,15.3,16.3,17.3,18.3,20.4,21.2,24.1,25.5,26.3/rA:42nC3C3C3C3CHHHHH3NC3C3C3C3C3C3C3C3C3HHC3HHHHB4NN2CHC3HC3O5O1C5HHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;s31;s31;s33;s33;s5s10s29s35;s35;s10s36;s38;s38;s38;s31;/rC:-9.8983,.7044,3.9511;-10.8194,-.3129,3.6564;-10.3311,-1.6223,3.5252;-8.9922,-1.8881,3.6823;-8.5635,.416,4.1041;-10.2217,1.7402,4.0642;-11.8803,-.093,3.5335;-11.0016,-2.4521,3.2967;-8.5527,-2.8847,3.5925;-7.7997,1.1631,4.3335;-8.0906,-.8785,3.973;-5.9749,-2.5609,4.0251;-5.5293,-.1656,4.4636;-4.5903,-2.3461,4.264;-4.3245,-.9172,4.5255;-5.6329,-4.8019,3.7277;-3.719,-3.4257,4.2254;-4.4098,1.7724,4.9312;-3.1311,-.2656,4.8039;-4.2595,-4.6842,3.9496;-6.0677,-5.7836,3.5103;-2.647,-3.3051,4.4031;-3.1806,1.1152,5.0113;-4.4606,2.8548,5.0917;-2.1819,-.8051,4.8608;-3.6239,-5.5705,3.9059;-2.2747,1.682,5.2336;-6.6873,-1.1694,4.1356;-5.5631,1.1579,4.6646;-6.4804,-3.7727,3.762;-6.5187,-.9042,2.5158;-7.257,-1.5038,2.0256;-6.6092,.3317,1.99;-6.4935,.5119,.9188;-6.9184,1.5417,2.7593;-7.1009,1.3002,4.0748;-7.012,2.6571,2.294;-7.5033,2.399,4.8571;-8.4674,2.7984,4.5072;-7.6075,2.0267,5.8835;-6.7604,3.2113,4.8215;-5.5601,-1.2895,2.2374; /usr/local/CompChem/Gaussian/g16/g16 Output=23_COOMe_p.log chk=23_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12 1 12 1 12 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 0 1 0 1 0 0 0 0 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 31 31 31 33 33 35 35 36 38 38 38 2 5 6 3 7 4 8 9 11 10 11 36 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 36 32 33 42 34 35 36 37 38 39 40 41 1.4036 1.3741 1.091 1.4036 1.0905 1.3741 1.091 1.0929 1.3844 1.0929 1.3844 0.7576 1.4423 1.4214 1.5673 1.3391 1.4214 1.5673 1.3391 1.4768 1.3879 1.3879 1.3962 1.0954 1.3336 1.3972 1.0932 1.3962 1.0954 1.3336 1.3972 1.0932 1.0915 1.0915 1.65 1.6532 1.07 1.3462 1.07 1.0923 1.4668 1.3499 1.2121 1.4075 1.1007 1.0969 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 13 18 12 28 28 28 32 32 33 31 31 34 33 33 36 10 10 10 29 29 35 36 36 36 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 30 31 31 31 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 36 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 36 36 16 32 33 42 33 42 42 34 35 35 36 37 37 29 35 38 35 38 38 39 40 41 40 41 41 120.5761 121.0197 118.4042 117.8732 121.0635 121.0634 120.5761 121.0198 118.4041 123.9732 121.165 114.8619 123.9732 121.165 114.8618 134.1614 118.6447 120.6776 120.6777 107.2648 122.5131 130.2221 107.2648 122.5131 130.2221 110.5699 119.2971 130.133 110.5699 119.2972 130.1329 119.8333 123.7736 116.3931 117.5992 121.687 120.7138 119.8333 123.7735 116.3932 117.5991 121.687 120.7138 119.1994 119.8671 120.9335 119.1995 119.8671 120.9335 127.8347 127.8347 87.497 104.3306 91.5481 91.5481 117.6176 93.1535 146.7236 117.6176 106.8079 121.6108 106.8079 106.8079 107.2854 106.8079 121.8305 124.5176 113.6092 113.0787 125.0324 121.8886 136.1029 119.3258 71.8067 103.7304 97.7496 116.1403 110.9239 106.3968 111.4098 109.7155 108.2295 110.1622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 5 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 11 11 11 12 12 12 13 13 13 13 13 13 18 18 18 28 28 32 32 42 42 31 31 34 34 33 33 33 37 37 37 10 10 10 29 29 29 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 36 36 36 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 33 33 33 33 33 33 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 36 36 4 28 4 28 29 35 38 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 36 18 36 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 36 13 36 18 27 18 27 32 33 42 32 33 42 32 33 42 10 35 38 10 35 38 34 35 34 35 34 35 36 37 36 37 10 29 38 10 29 38 39 40 41 39 40 41 39 40 41 -0.0003 179.9903 179.996 -0.0134 179.9973 -0.0002 0.0009 -179.9966 0.0003 -179.996 -179.9903 0.0135 -179.9973 0.0002 -0.0009 179.9966 -0.0007 -179.9942 179.997 0.0035 -136.3727 43.6249 0.0007 179.9942 -179.997 -0.0035 -109.2732 58.2703 168.5922 -0.0198 -179.9865 89.9969 179.9869 0.0202 -89.9965 0.0057 -179.9963 -179.9882 0.0099 -179.9816 -0.0087 91.9855 0.0116 179.9845 -88.0213 -0.0129 179.9948 -0.0058 179.9963 179.9881 -0.0099 179.9816 0.0088 -91.9855 -0.0116 -179.9845 88.0213 0.0129 166.8669 -179.9948 -13.1408 0.0 179.9977 -179.9977 0.0 0.0024 179.9928 180.0 -0.0097 -0.0023 -179.9929 -179.9999 0.0096 179.9826 -0.0141 0.008 -179.9888 0.004 -179.9715 -0.0107 179.986 179.9988 -0.0045 -179.9825 0.0141 -0.008 179.9887 -0.0039 -155.555 179.9714 24.4203 0.0106 -179.986 -179.9987 0.0047 -51.348 71.377 -165.8981 76.4598 -160.8153 -38.0903 -179.1557 -56.4308 66.2942 78.0043 -90.8334 149.7627 -123.5437 67.6186 -51.7853 179.7108 -2.8184 -57.5642 119.9066 56.9858 -125.5434 0.3687 -179.4196 178.0237 -1.7646 -92.3068 78.8369 -175.2287 87.4891 -101.3673 4.5672 -53.9444 65.3294 -174.5847 169.9374 -70.7888 49.2971 60.4487 179.7225 -60.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 460 A 435 A 744 460 2277.0554550548 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 233 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00100 0.00290 0.00473 0.00513 0.00605 0.01089 0.01235 0.01350 0.01461 0.01617 0.01665 0.01688 0.01771 0.01843 0.01958 0.02036 0.02052 0.02110 0.02134 0.02144 0.02162 0.02183 0.02197 0.02199 0.02220 0.02249 0.02282 0.02321 0.02410 0.02445 0.02537 0.02754 0.03030 0.03462 0.03641 0.04965 0.05435 0.05722 0.06379 0.06733 0.07117 0.08202 0.08487 0.08886 0.10372 0.10540 0.12808 0.14591 0.15543 0.15655 0.15798 0.15974 0.15999 0.16000 0.16007 0.16013 0.16051 0.16056 0.16088 0.16190 0.16269 0.16632 0.16770 0.17965 0.19373 0.20794 0.21969 0.22140 0.22233 0.22296 0.23015 0.23484 0.24169 0.25066 0.25443 0.27667 0.29403 0.30306 0.32349 0.33439 0.33607 0.33786 0.34155 0.34199 0.34240 0.34417 0.34441 0.34494 0.34599 0.34638 0.34656 0.34670 0.34702 0.34710 0.34763 0.36916 0.37302 0.38175 0.39639 0.41385 0.42535 0.43218 0.44462 0.44725 0.45432 0.45613 0.46729 0.47211 0.47495 0.47877 0.48526 0.50783 0.51606 0.53106 0.54628 0.56137 0.57254 0.58644 0.86745 -2.89157499e-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 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 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 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2.10581 2.09580 2.15616 2.03123 2.05428 2.12330 2.10555 2.07711 2.09398 2.11207 2.07614 2.09463 2.11232 1.99390 1.98197 1.87034 1.73212 1.91885 1.96665 2.06165 1.48236 1.79752 2.05890 1.86647 1.96161 1.85663 1.94337 1.89594 1.93583 2.11269 2.17605 1.98713 1.96928 2.17556 2.13832 0.56585 0.87617 2.06672 1.41921 1.73413 2.02434 1.93342 1.85750 1.94290 1.91737 1.88999 1.92282 0.00024 -3.13928 3.13882 -0.00070 -3.12949 -0.00351 0.01505 3.14103 -0.00234 -3.14051 3.13719 -0.00099 -3.14023 0.00784 -0.00198 -3.13710 -0.01123 -3.06226 3.13633 0.08530 -2.46718 0.68924 0.00902 3.06039 3.13619 -0.09563 -2.15209 1.32222 3.09199 -0.60286 -2.57268 1.52720 2.62822 0.65840 -1.52490 0.11606 -3.04924 -3.09344 0.02445 -2.28097 -0.16638 1.89896 0.93377 3.04837 -1.16948 -0.00984 3.05010 -0.11272 3.05296 3.07248 -0.04502 2.28840 0.16515 -1.86406 -0.90036 -3.02361 1.23036 0.02811 1.80893 -3.06092 -1.28010 -0.00214 3.11210 -3.11679 -0.00254 -0.01572 3.13372 3.09688 -0.03686 0.02325 -3.12884 -3.08892 0.04218 -3.12418 0.00950 0.02092 -3.12859 -0.01304 3.13195 -0.00542 -3.13902 3.12841 -0.00519 3.11371 -0.01263 -0.02966 3.12718 0.00943 -1.58189 -3.13388 1.55799 0.01164 3.13783 -3.11957 0.00662 -1.08295 1.05479 -3.10665 1.09337 -3.05207 -0.93033 3.00771 -1.13773 0.98401 1.55755 1.81421 -2.46028 -2.67097 -2.41432 -0.40562 -1.49067 1.51314 0.60302 -2.67636 2.71661 -0.56277 0.18381 -2.96500 -3.08681 0.04757 -1.19601 -1.37409 -3.05363 1.95262 1.77454 0.09500 0.03459 2.11820 -2.06949 -0.45283 1.63078 -2.55691 1.02791 3.11152 -1.07617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000014 0.001502 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.501627e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 31 31 31 33 33 35 35 36 38 38 38 2 5 6 3 7 4 8 9 11 10 11 36 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 36 32 33 42 34 35 36 37 38 39 40 41 1.3922 1.3876 1.0901 1.3938 1.092 1.3863 1.0902 1.0959 1.3446 1.0958 1.3448 4.0511 1.5921 1.4152 1.619 1.3354 1.4144 1.6194 1.3348 1.475 1.3898 1.3897 1.3935 1.0955 1.3372 1.3966 1.0935 1.3936 1.0955 1.3363 1.3965 1.0935 1.0916 1.0916 1.6671 3.0696 1.1032 1.4673 1.0999 1.0933 1.4506 1.3494 1.2151 1.4097 1.1007 1.0965 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 13 18 12 28 28 28 32 32 33 31 31 34 33 33 36 10 10 10 29 29 35 36 36 36 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 30 31 31 31 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 36 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 36 36 16 32 33 42 33 42 42 34 35 35 36 37 37 29 35 38 35 38 38 39 40 41 40 41 41 119.1572 121.5824 119.2602 119.0387 120.4928 120.4684 119.1196 121.5015 119.3787 123.5911 121.0765 115.3314 123.4788 121.0107 115.5049 123.2674 120.5946 119.7949 119.4087 109.3338 122.2585 128.2731 109.3527 122.1283 128.4635 110.5114 119.4693 130.0021 110.5327 119.5004 129.9492 119.96 123.6018 116.4379 117.676 121.6682 120.6543 120.0794 123.5392 116.3814 117.702 121.6554 120.6398 119.0093 119.9767 121.0124 118.9532 120.0134 121.0274 114.2489 113.5578 107.1619 99.2421 109.9395 112.6792 118.124 84.9213 102.9843 117.966 106.9415 112.3907 106.3751 111.3489 108.6283 110.9162 121.0501 124.6773 113.854 112.8323 124.6488 122.5175 32.4196 50.1976 118.4212 81.3081 99.3609 115.9875 110.7766 106.4262 111.3192 109.8588 108.2889 110.1704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 5 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 11 11 11 12 12 12 13 13 13 13 13 13 18 18 18 28 28 32 32 42 42 31 31 34 34 33 33 33 37 37 37 10 10 10 29 29 29 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 35 35 35 35 35 35 36 36 36 36 36 36 36 36 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 36 36 36 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 33 33 33 33 33 33 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 38 38 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 36 36 4 28 4 28 29 35 38 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 36 18 36 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 36 13 36 18 27 18 27 32 33 42 32 33 42 32 33 42 10 35 38 10 35 38 34 35 34 35 34 35 36 37 36 37 10 29 38 10 29 38 39 40 41 39 40 41 39 40 0.0131 -179.8677 179.8405 -0.0403 -179.3051 -0.2008 0.8634 179.9677 -0.1337 -179.9381 179.7471 -0.0573 -179.9186 0.4501 -0.1101 -179.7413 -0.6449 -175.4531 179.6949 4.8868 -141.3653 39.4853 0.5181 175.3462 179.6903 -5.4816 -123.3016 75.7766 177.1722 -34.5339 -147.399 87.5098 150.5961 37.7309 -87.3602 6.6517 -174.7054 -177.2424 1.4006 -130.6929 -9.5341 108.7981 53.5022 174.6609 -67.0069 -0.563 174.7549 -6.4576 174.9228 176.0391 -2.5804 131.1231 9.4627 -106.7986 -51.5774 -173.2378 70.5009 1.612 103.6328 -175.3791 -73.3583 -0.1245 178.3082 -178.582 -0.1493 -0.9014 179.5481 177.4393 -2.1112 1.332 -179.2697 -176.9816 2.4167 -179.0031 0.5443 1.1988 -179.2539 -0.748 179.4473 -0.3101 -179.8525 179.2452 -0.2972 178.4024 -0.7237 -1.6992 179.1747 0.5394 -90.62 -179.5587 89.2819 0.6673 179.7842 -178.7375 0.3795 -62.0409 60.4448 -177.9882 62.6595 -174.8548 -53.2879 172.3393 -65.175 56.3919 89.2418 103.9578 -140.9519 -153.0374 -138.3214 -23.231 -85.4114 86.6977 34.5492 -153.3416 155.6497 -32.2412 10.5251 -169.8876 -176.8637 2.7237 -68.5189 -78.7297 -174.9602 111.8836 101.6728 5.4423 1.9668 121.3495 -118.5876 -25.9568 93.4259 -146.5112 58.8778 178.2605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0419030791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.03319999999985 AuxInfo=1/0/N:2,3,20,23,17,19,33,1,31,16,18,4,38,14,15,35,12,13,5,28,30,29,11,37,36,10/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.5,14.3,15.3,16.3,17.3,18.3,20.4,21.2,24.1,25.5,26.3/rA:42nC3C3C3C3CHHHHH3NC3C3C3C3C3C3C3C3C3HHC3HHHHB4NN2CHC3HC3O5O1C5HHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;s31;s31;s33;s33;s5s10s29s35;s35;s10s36;s38;s38;s38;s31;/rC:-9.8983,.7044,3.9511;-10.8194,-.3129,3.6564;-10.3311,-1.6223,3.5252;-8.9922,-1.8881,3.6823;-8.5635,.416,4.1041;-10.2217,1.7402,4.0642;-11.8803,-.093,3.5335;-11.0016,-2.4521,3.2967;-8.5527,-2.8847,3.5925;-7.7997,1.1631,4.3335;-8.0906,-.8785,3.973;-5.9749,-2.5609,4.0251;-5.5293,-.1656,4.4636;-4.5903,-2.3461,4.264;-4.3245,-.9172,4.5255;-5.6329,-4.8019,3.7277;-3.719,-3.4257,4.2254;-4.4099,1.7724,4.9312;-3.1311,-.2656,4.8039;-4.2595,-4.6842,3.9496;-6.0676,-5.7836,3.5103;-2.647,-3.3051,4.4031;-3.1806,1.1152,5.0113;-4.4606,2.8548,5.0917;-2.1819,-.8051,4.8608;-3.6239,-5.5705,3.9059;-2.2747,1.682,5.2336;-6.6873,-1.1694,4.1356;-5.5631,1.1579,4.6646;-6.4804,-3.7727,3.762;-6.5187,-.9042,2.5158;-7.257,-1.5038,2.0256;-6.6092,.3317,1.99;-6.4935,.5119,.9188;-6.9184,1.5417,2.7593;-7.1009,1.3002,4.0748;-7.012,2.6571,2.294;-7.5033,2.399,4.857;-8.4675,2.7984,4.5073;-7.6075,2.0267,5.8835;-6.7604,3.2113,4.8215;-5.5601,-1.2895,2.2374; 0.000000 1.403595 0.000000 2.404630 1.403595 0.000000 2.759397 2.412576 1.374130 0.000000 1.374129 2.412576 2.759397 2.381256 0.000000 1.090983 2.176828 3.407158 3.849928 2.122435 0.000000 2.176876 1.090489 2.176875 3.403832 3.403831 2.528493 0.000000 3.407159 2.176829 1.090984 2.122436 3.849928 4.332677 2.528493 0.000000 3.849753 3.428670 2.181966 1.092873 3.340092 4.939367 4.343963 2.504368 0.000000 2.181965 3.428669 3.849753 3.340092 1.092873 2.504367 4.343963 4.939368 4.183440 0.000000 2.402833 2.804631 2.402833 1.384368 1.384369 3.377461 3.895120 3.377462 2.093567 2.093567 0.000000 5.104980 5.353352 4.484191 3.110329 3.945775 6.044543 6.419245 5.080414 2.633852 4.158560 2.703643 0.000000 4.484192 5.353353 5.104980 3.945774 3.110331 5.080416 6.419246 6.044543 4.158559 2.633855 2.703643 2.475578 0.000000 6.130109 6.580593 5.833276 4.463687 4.841603 6.960639 7.665172 6.484757 4.054837 4.756023 3.806704 1.421368 2.382473 0.000000 5.833276 6.580593 6.130108 4.841601 4.463688 6.484757 7.665172 6.960639 4.756020 4.054839 3.806704 2.382473 1.421368 1.476783 0.000000 6.968704 6.859698 5.676648 4.447129 5.996386 7.998087 7.825715 5.876274 3.495606 6.375270 4.636149 2.286389 4.695544 2.721365 4.176119 0.000000 7.437532 7.773590 6.889376 5.519576 6.184074 8.306499 8.842715 7.405921 4.904934 6.141763 5.065914 2.424278 3.736603 1.387880 2.597940 2.409370 0.000000 5.676650 6.859699 6.968705 5.996386 4.447131 5.876277 7.825718 7.998089 6.375269 3.495609 4.636149 4.695544 2.286389 4.176120 2.721365 6.794598 5.291105 0.000000 6.889378 7.773591 7.437532 6.184073 5.519579 7.405924 8.842716 8.306500 6.141761 4.904938 5.065915 3.736603 2.424279 2.597939 1.387880 5.291104 3.265936 2.409370 0.000000 7.799582 7.888371 6.813274 5.503461 6.675386 8.765527 8.906739 7.132000 4.668803 6.846334 5.400185 2.730716 4.721740 2.382261 3.811385 1.396227 1.397210 6.532583 4.639766 0.000000 7.547314 7.247644 5.957676 4.874137 6.709440 8.612203 8.134524 5.957247 3.819152 7.206582 5.326018 3.264859 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2.645495 1.100690 0.000000 7.666796 8.724755 8.669117 7.546557 6.404116 7.937299 9.719181 9.619712 7.690232 5.568326 6.356300 5.890622 4.275971 5.494624 4.515431 7.694867 6.388081 3.781986 4.377049 7.458912 8.666791 6.477277 3.991929 4.022788 4.985766 8.283362 4.358061 5.132392 3.947651 7.013686 4.622450 5.614554 4.345885 5.298768 3.235519 2.015847 3.703920 1.096506 1.798284 0.000000 7.509715 8.605040 8.718413 7.766938 6.422126 7.639577 9.505675 9.682052 8.055219 5.586932 6.592063 6.740542 5.086448 6.671592 5.729456 8.672743 7.725530 4.657160 5.820676 8.680626 9.577848 7.980512 5.294904 4.635063 6.581087 9.583402 5.718352 5.658458 4.553701 7.796651 4.819052 5.717953 4.030397 4.737223 2.666037 2.080086 2.623508 1.100661 1.784186 1.801687 0.000000 5.559063 6.093652 5.548462 4.294138 4.307337 6.297983 7.143834 6.283096 4.124138 4.155996 3.553081 2.812011 2.892911 3.339042 3.381145 4.460136 4.368870 4.617652 4.441543 4.846900 5.249065 5.100300 4.970796 5.427924 5.148480 5.821871 5.951304 2.241212 3.675950 3.526732 1.099910 1.789437 2.124912 3.092202 2.759748 2.473296 3.968288 3.809351 4.421620 3.992966 4.439009 0.000000 C19H17BN3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.03319999999985 AuxInfo=1/0/N:38,2,1,3,20,23,17,19,33,31,16,18,5,4,14,15,35,12,13,28,30,29,11,37,36/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.2,22.2,24.1/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2CHC3HC3OO1CHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;s31;s31;s33;s33;s35;s35;s36;s38;s38;s38;s31;/rC:-.2912,-3.6517,-1.4363;-1.5154,-4.2301,-1.1125;-2.4315,-3.4979,-.3591;-2.0975,-2.2158,.049;-.0159,-2.3633,-1.0008;.4565,-4.1877,-2.0211;-1.754,-5.2434,-1.442;-3.4012,-3.9118,-.082;-2.7602,-1.5768,.6437;.9188,-1.8366,-1.2239;-.913,-1.6698,-.2779;-1.7628,.7802,.4629;.4,.6331,-.7146;-1.4335,2.0235,-.1275;-.1412,1.9345,-.8329;-3.7621,1.6099,1.2118;-2.3143,3.0918,-.008;2.1708,1.1963,-2.0549;.5412,2.895,-1.5698;-3.5077,2.8743,.6842;-4.7005,1.4175,1.7433;-2.0929,4.07,-.4436;1.7326,2.5123,-2.1898;3.089,.8693,-2.555;.1611,3.915,-1.6745;-4.2396,3.6745,.8085;2.3105,3.222,-2.7846;-.5159,-.2391,.2967;1.528,.2746,-1.3318;-2.9114,.5827,1.1147;.2158,-.488,1.7739;-.5346,-.963,2.4283;1.4271,-1.309,1.6664;1.3709,-2.4008,1.6745;2.7519,-.792,1.3804;2.8129,.5546,1.4419;3.7197,-1.4784,1.1189;4.0419,1.135,1.0677;4.3036,.8626,.0338;3.9082,2.2206,1.1444;4.8578,.8054,1.7288;.4513,.5087,2.1752; 0.2598023 0.2351971 0.1616373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 459 458 458 458 459 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 42 MxSgA2= 42. 1 0.7782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N C H C H C O O C H H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 1 13 1 13 17 17 13 1 1 1 1 0.02036 0.02285 -0.00385 0.02407 0.42447 0.00393 0.00127 0.00039 0.00010 -0.00881 0.01050 -0.00160 -0.00881 -0.00073 0.00927 0.00034 0.00030 0.01633 -0.00240 -0.00019 -0.00003 -0.00001 0.01381 0.00213 0.00022 0.00003 0.00080 -0.00005 0.39026 0.00052 -0.01605 0.00909 0.03963 -0.00357 -0.02763 0.13805 -0.02082 -0.00817 -0.00057 0.00022 -0.00093 0.01012 22.89231 25.69298 -4.33148 27.06398 477.18563 17.56975 5.68964 1.72292 0.45110 -39.38299 3.39403 -1.79494 -9.90447 -0.81653 10.42184 0.37760 0.34062 18.35596 -2.70027 -0.21091 -0.12839 -0.06285 15.52334 9.53096 0.99236 0.15317 3.56422 -0.06951 126.09393 0.16802 -18.04069 40.61592 44.54887 -15.95617 -31.06062 -83.68513 12.62235 -9.18623 -2.54508 0.96146 -4.13767 45.22356 8.16854 9.16790 -1.54558 9.65710 170.27170 6.26932 2.03020 0.61478 0.16096 -14.05283 1.21107 -0.64048 -3.53416 -0.29136 3.71877 0.13474 0.12154 6.54986 -0.96352 -0.07526 -0.04581 -0.02243 5.53911 3.40088 0.35410 0.05466 1.27180 -0.02480 44.99345 0.05995 -6.43737 14.49277 15.89614 -5.69356 -11.08320 -29.86093 4.50397 -3.27788 -0.90815 0.34307 -1.47642 16.13689 7.63605 8.57026 -1.44483 9.02757 159.17199 5.86064 1.89786 0.57470 0.15047 -13.13675 1.13213 -0.59873 -3.30378 -0.27236 3.47635 0.12595 0.11362 6.12289 -0.90071 -0.07035 -0.04283 -0.02096 5.17803 3.17919 0.33102 0.05109 1.18890 -0.02319 42.06041 0.05605 -6.01773 13.54801 14.85990 -5.32240 -10.36071 -27.91435 4.21036 -3.06420 -0.84895 0.32071 -1.38018 15.08496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.036155 -0.013275 0.003950 -0.016308 -0.251676 0.012728 0.001311 -0.000334 0.000542 -0.125417 -0.002962 0.001080 0.014576 0.003094 0.011229 -0.000351 0.000501 -0.008973 0.006352 0.001592 0.000325 0.001173 0.012010 -0.004136 0.001151 0.000558 -0.000173 0.005187 0.328486 0.002645 0.005838 -0.001932 0.012724 -0.012282 -0.026663 -0.047836 -0.015818 0.005645 0.010848 -0.006003 0.001201 0.005686 0.005102 0.026319 0.012492 0.022975 0.424716 -0.005303 0.001605 0.001768 0.002080 0.149986 0.019278 -0.000982 -0.001317 0.000142 -0.007435 -0.001133 -0.001727 0.038533 0.002063 0.000416 0.000128 -0.000586 -0.006976 0.009450 -0.000156 -0.000176 0.002116 0.004076 -0.181811 0.000891 0.005558 0.003220 0.111794 -0.008426 -0.040081 0.802621 -0.082370 -0.000863 -0.001065 0.000635 0.007092 -0.003477 -0.041257 -0.013044 -0.016442 -0.006667 -0.173039 -0.007425 -0.002915 -0.001434 -0.002622 -0.024569 -0.016317 -0.000098 -0.013259 -0.003236 -0.003794 0.001484 0.001226 -0.029560 -0.008414 -0.002007 -0.000453 -0.000587 -0.005034 -0.005314 -0.000995 -0.000381 -0.001942 -0.009262 -0.146675 -0.003537 -0.011396 -0.001289 -0.124519 0.020708 0.066744 -0.754785 0.098188 -0.004782 -0.009783 0.005369 -0.008293 -0.002209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.036206 -0.000865 -0.000585 0.002531 -0.038741 -0.004270 -0.003368 -0.000244 0.003688 -0.123575 0.013183 0.001717 0.003803 0.000456 -0.003162 0.000861 0.000386 -0.019201 -0.001805 0.000536 0.000725 -0.000134 -0.007767 -0.000019 -0.000769 0.000267 -0.002320 -0.000252 -0.139183 0.001570 -0.002278 0.003939 -0.195401 -0.008497 0.057895 -1.059276 0.147228 0.005654 0.008680 0.001235 0.009025 0.002119 0.018635 0.000149 -0.004258 0.000091 0.013783 0.000626 -0.000013 -0.000292 -0.000297 -0.101534 -0.022358 0.001705 -0.013611 0.000776 0.000461 -0.000098 0.000739 -0.012166 -0.000121 -0.000080 0.000005 0.000087 -0.000060 0.000550 -0.000301 0.000014 -0.000026 -0.000785 -0.101786 -0.000409 -0.002882 -0.001052 -0.007927 0.003516 -0.005863 -0.063736 -0.004165 -0.021979 -0.003366 -0.007373 -0.002402 -0.002781 -0.020561 0.010565 0.000229 -0.008953 -0.154819 0.000755 0.000221 -0.000541 -0.000049 0.197014 -0.062497 0.000549 -0.002822 -0.001302 -0.000520 0.000199 0.000406 0.017357 -0.002772 0.000056 0.000004 -0.000047 0.000351 0.000145 -0.000099 0.000006 -0.000259 -0.000562 0.031636 -0.000087 0.005141 -0.002612 0.004341 0.001563 0.005939 0.103627 0.020434 -0.005179 -0.001229 -0.008134 -0.003617 0.000137 -0.0768 0.3068 0.9487 0.5964 0.7766 -0.2029 0.799 -0.5502 0.2426 -0.0494 -0.0173 0.0667 -6.631 -2.326 8.957 -2.366 -0.83 3.196 -2.212 -0.776 2.988 1 C 13 -0.143 -0.2438 0.9592 0.9895 -0.0166 0.1433 -0.019 0.9697 0.2436 -0.0158 -0.0132 0.029 -2.114 -1.777 3.89 -0.754 -0.634 1.388 -0.705 -0.593 1.298 2 C 13 0.1964 -0.0037 0.9805 0.9775 0.0796 -0.1955 -0.0774 0.9968 0.0193 -0.0173 0.0048 0.0125 -2.321 0.638 1.683 -0.828 0.228 0.601 -0.774 0.213 0.561 3 C 13 0.993 -0.0827 -0.0843 0.1031 0.26 0.9601 0.0575 0.9621 -0.2667 -0.0165 -0.0091 0.0256 -2.218 -1.219 3.436 -0.791 -0.435 1.226 -0.74 -0.407 1.146 4 C 13 0.9938 0.0323 -0.1068 0.0959 0.2413 0.9657 -0.057 0.9699 -0.2367 -0.2544 -0.2104 0.4648 -34.14 -28.227 62.368 -12.182 -10.072 22.254 -11.388 -9.416 20.804 5 C 13 -0.121 -0.4553 0.8821 0.1831 0.8631 0.4706 0.9756 -0.2184 0.0211 -0.0079 -0.0058 0.0137 -4.216 -3.093 7.309 -1.504 -1.104 2.608 -1.406 -1.032 2.438 6 H 1 -0.0849 -0.111 0.9902 0.7178 0.6824 0.138 -0.691 0.7225 0.0218 -0.0029 -0.0019 0.0048 -1.568 -1.01 2.578 -0.56 -0.36 0.92 -0.523 -0.337 0.86 7 H 1 0.251 0.1709 0.9528 0.9639 0.0457 -0.2621 -0.0884 0.9842 -0.1533 -0.0016 -3.0E-4 0.0019 -0.858 -0.142 1.0 -0.306 -0.051 0.357 -0.286 -0.047 0.334 8 H 1 0.441 -0.3276 0.8356 0.6381 -0.5402 -0.5486 0.6311 0.7751 -0.0292 -0.0028 -0.0023 0.0051 -1.473 -1.24 2.713 -0.525 -0.443 0.968 -0.491 -0.414 0.905 9 H 1 0.8564 0.0123 0.5161 -0.3988 -0.619 0.6766 -0.3278 0.7853 0.5252 -0.1884 -0.145 0.3333 -100.508 -77.348 177.856 -35.864 -27.6 63.463 -33.526 -25.801 59.326 10 H 1 0.1686 0.5691 0.8048 0.9389 -0.3413 0.0446 0.3 0.7481 -0.5919 -0.0652 -0.0088 0.074 -2.514 -0.34 2.854 -0.897 -0.121 1.019 -0.839 -0.113 0.952 11 N 14 -0.5738 0.7684 0.2834 -0.2644 -0.5013 0.8239 0.7751 0.3978 0.4908 -0.0021 -0.001 0.003 -0.277 -0.131 0.408 -0.099 -0.047 0.146 -0.092 -0.044 0.136 12 C 13 0.3691 0.069 0.9268 -0.2122 0.9771 0.0118 0.9048 0.2011 -0.3753 -0.0189 -0.0022 0.0211 -2.535 -0.292 2.827 -0.904 -0.104 1.009 -0.846 -0.097 0.943 13 C 13 -0.1272 0.3248 0.9372 -0.067 0.9399 -0.3348 0.9896 0.1054 0.0978 -0.0038 6.0E-4 0.0032 -0.509 0.077 0.432 -0.182 0.027 0.154 -0.17 0.026 0.144 14 C 13 0.1589 0.9818 0.104 -0.051 -0.097 0.994 0.986 -0.1633 0.0347 -0.008 -0.0038 0.0118 -1.074 -0.505 1.579 -0.383 -0.18 0.564 -0.358 -0.169 0.527 15 C 13 -0.5394 0.8392 -0.0689 0.8418 0.5395 -0.0194 -0.0209 0.0685 0.9974 -0.0017 2.0E-4 0.0015 -0.228 0.027 0.201 -0.082 0.01 0.072 -0.076 0.009 0.067 16 C 13 -0.1326 0.9862 -0.0993 0.8369 0.0577 -0.5443 0.5311 0.1553 0.833 -0.0018 0.0 0.0018 -0.244 0.006 0.238 -0.087 0.002 0.085 -0.081 0.002 0.079 17 C 13 0.3232 -0.1344 0.9367 0.882 0.4015 -0.2467 -0.3429 0.9059 0.2483 -0.0362 -0.0143 0.0506 -4.864 -1.92 6.785 -1.736 -0.685 2.421 -1.623 -0.641 2.263 18 C 13 0.0362 0.2459 0.9686 0.3706 0.8968 -0.2415 0.9281 -0.3678 0.0586 -0.0091 0.0021 0.0071 -1.224 0.277 0.947 -0.437 0.099 0.338 -0.408 0.092 0.316 19 C 13 0.0264 -0.0288 0.9992 -0.3597 0.9323 0.0364 0.9327 0.3604 -0.0142 -0.002 2.0E-4 0.0018 -0.27 0.028 0.242 -0.096 0.01 0.086 -0.09 0.009 0.081 20 C 13 -0.6579 0.753 0.013 0.0052 -0.0128 0.9999 0.7531 0.6579 0.0045 -5.0E-4 -5.0E-4 0.001 -0.269 -0.242 0.511 -0.096 -0.086 0.182 -0.09 -0.081 0.17 21 H 1 0.0209 0.7254 0.6881 -0.0896 -0.6841 0.7239 0.9958 -0.0768 0.0507 -6.0E-4 -6.0E-4 0.0012 -0.338 -0.295 0.634 -0.121 -0.105 0.226 -0.113 -0.099 0.211 22 H 1 0.335 0.9399 -0.0654 0.0303 0.0587 0.9978 0.9417 -0.3363 -0.0088 -0.0098 -0.005 0.0148 -1.311 -0.673 1.984 -0.468 -0.24 0.708 -0.437 -0.225 0.662 23 C 13 -0.3665 -0.0095 0.9304 0.9304 -0.0026 0.3665 -0.001 1.0 0.0098 -0.0055 -0.0039 0.0095 -2.952 -2.091 5.043 -1.053 -0.746 1.799 -0.985 -0.698 1.682 24 H 1 0.2209 0.2796 0.9344 0.3565 0.8686 -0.3442 0.9078 -0.4091 -0.0922 -0.0011 -4.0E-4 0.0015 -0.585 -0.231 0.815 -0.209 -0.082 0.291 -0.195 -0.077 0.272 25 H 1 -0.01 -0.0168 0.9998 -0.3097 0.9507 0.0129 0.9508 0.3095 0.0147 -4.0E-4 -3.0E-4 6.0E-4 -0.203 -0.141 0.344 -0.073 -0.05 0.123 -0.068 -0.047 0.115 26 H 1 0.297 0.2252 0.928 0.7965 0.4776 -0.3708 -0.5267 0.8492 -0.0375 -0.002 -0.0016 0.0036 -1.074 -0.828 1.903 -0.383 -0.296 0.679 -0.358 -0.276 0.635 27 H 1 0.0547 0.0429 0.9976 0.1831 0.9817 -0.0522 0.9816 -0.1856 -0.0458 -0.0093 0.0041 0.0053 -1.597 0.695 0.903 -0.57 0.248 0.322 -0.533 0.232 0.301 28 B 11 0.2269 0.9682 -0.1057 0.2158 0.0559 0.9748 0.9497 -0.244 -0.1962 -0.2179 -0.1674 0.3853 -8.404 -6.456 14.859 -2.999 -2.304 5.302 -2.803 -2.153 4.957 29 N 14 0.0667 -0.0039 0.9978 -0.5023 0.8639 0.037 0.8621 0.5037 -0.0556 -0.0036 -0.0 0.0036 -0.137 -0.001 0.138 -0.049 -0.0 0.049 -0.046 -0.0 0.046 30 N 14 0.1162 -0.2508 0.961 0.753 0.6532 0.0795 -0.6477 0.7144 0.2647 -0.0131 0.0036 0.0095 -1.756 0.477 1.279 -0.627 0.17 0.456 -0.586 0.159 0.427 31 C 13 0.8457 -0.5101 -0.1567 0.3054 0.2219 0.926 0.4376 0.831 -0.3434 -0.0041 -0.0023 0.0064 -2.194 -1.207 3.401 -0.783 -0.431 1.213 -0.732 -0.402 1.134 32 H 1 0.7716 0.5945 0.2261 -0.1657 -0.1553 0.9739 -0.6141 0.7889 0.0213 -0.1402 -0.1239 0.264 -18.808 -16.621 35.429 -6.711 -5.931 12.642 -6.274 -5.544 11.818 33 C 13 0.7812 0.6174 -0.0925 -0.6164 0.7863 0.0419 0.0986 0.0243 0.9948 -0.0194 -0.0017 0.0211 -10.358 -0.897 11.255 -3.696 -0.32 4.016 -3.455 -0.299 3.754 34 H 1 -0.6644 0.7455 -0.0524 0.7462 0.6657 0.0101 -0.0424 0.0324 0.9986 -0.0921 0.0249 0.0672 -12.358 3.342 9.016 -4.41 1.193 3.217 -4.122 1.115 3.007 35 C 13 0.6386 0.4708 -0.6087 0.5286 0.3064 0.7916 -0.5592 0.8273 0.0532 -0.7681 -0.7572 1.5253 55.577 54.793 -110.37 19.831 19.552 -39.383 18.539 18.277 -36.816 36 O 17 -0.6216 0.7809 -0.0619 -0.5447 -0.3741 0.7505 0.5629 0.5003 0.6579 -0.2012 0.091 0.1102 14.558 -6.587 -7.971 5.195 -2.35 -2.844 4.856 -2.197 -2.659 37 O 17 0.6162 0.0278 0.7871 -0.2378 0.9593 0.1523 0.7508 0.281 -0.5978 -0.0222 -0.0031 0.0253 -2.975 -0.414 3.39 -1.062 -0.148 1.21 -0.993 -0.138 1.131 38 C 13 0.1674 -0.0261 0.9855 -0.4486 0.8881 0.0998 0.8779 0.4588 -0.137 -0.0103 -0.0056 0.0159 -5.508 -2.981 8.489 -1.965 -1.064 3.029 -1.837 -0.994 2.832 39 H 1 0.7965 0.2983 0.526 -0.5088 0.8007 0.3163 -0.3268 -0.5195 0.7895 -0.0104 -0.0034 0.0138 -5.554 -1.794 7.349 -1.982 -0.64 2.622 -1.853 -0.599 2.451 40 H 1 0.0719 0.1788 0.9813 0.8146 -0.5782 0.0457 0.5755 0.7961 -0.1872 -0.0091 -0.0053 0.0145 -4.87 -2.849 7.719 -1.738 -1.016 2.754 -1.625 -0.95 2.575 41 H 1 2.77925164e-01 -8.17567473e-02 -1.75921098e+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 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 6 1 6 1 6 8 8 6 1 1 1 1 -0.028541849 -0.015338647 -0.016729509 0.012754458 0.008335382 -0.000891495 -0.007644893 0.002014620 -0.002771713 0.017585110 0.020726923 0.005061390 -0.239356110 -0.199657176 -0.002055705 -0.003865661 0.000134907 0.001149284 -0.001393091 -0.000479189 0.001317575 0.000071595 0.000264378 0.000592491 0.001427702 -0.000990023 0.001144820 -0.485325507 -0.135437686 0.179073342 -0.097241392 0.016938326 0.051104862 0.000847136 -0.020468522 0.037764954 0.016672037 -0.012427894 0.045274633 0.001546694 0.002859486 0.003591345 -0.002248226 -0.003127769 -0.000663833 0.004911380 -0.000040754 -0.002500345 -0.000945523 0.000328860 -0.002145750 0.019123087 -0.000971361 -0.000793726 -0.001256061 0.001980377 -0.002473380 -0.000886932 -0.001712660 -0.000455918 -0.000029759 -0.000077436 -0.000030859 0.000081240 -0.000011847 0.000228108 -0.000053118 0.004849632 -0.001267173 0.000251406 0.000713623 0.000709947 -0.000480795 0.000015983 0.000224750 -0.000116816 -0.000008829 0.000372931 0.000058283 0.000148742 0.000252009 0.038677682 0.000659657 -0.051446900 0.214506747 -0.032430564 0.082657934 -0.001065066 0.007395827 0.001795028 0.033715443 -0.077880123 -0.006648718 -0.010695566 -0.026624966 -0.011933434 -0.029441576 0.162589346 0.010484037 -0.002249675 0.003170506 0.001725828 0.034485819 -0.056767705 -0.175067540 0.485211241 0.232308690 -0.196213490 -0.009324988 0.038354105 0.018344200 0.012264846 0.111304458 0.053967153 0.007650640 -0.003016150 -0.003672661 0.003077534 -0.003375948 -0.003704187 -0.003346188 -0.008619877 -0.004397830 0.020588711 -0.015628700 -0.010972453 0.485325507 0.083464346 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7831 0.7598 0.7628 0.7605 0.7585 0.7586 0.7593 0.7596 0.7595 0.7592 0.7589 0.7588 0.7587 0.7587 0.7587 0.7586 0.7585 0.7581 0.7577 0.7582 0.7576 0.7586 0.7582 0.7584 0.7585 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7590 0.7580 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7589 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7579 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7578 0.7588 0.7576 0.7575 0.7576 0.7578 0.7579 0.7582 0.7580 0.7583 0.7581 0.7581 0.7581 0.7581 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7581 0.7581 0.7582 0.7582 0.7582 0.7581 0.7581 0.7582 0.7582 0.7581 0.7579 0.7576 0.7582 0.7583 0.7580 0.7579 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7581 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 open 1 1 1 -1072.70058739369 -1072.70058793189 -0.000000538197 -1072.70058796656 -0.000000034669 -1072.70058797014 -0.000000003583 -1072.70058797124 -0.000000001101 -1072.70058797134 -0.000000000096 -1072.70058797133 0.000000000003 -1072.70058797 7 0.7582 1.061609913830e+03 -6.748605331761e+03 2.486104196886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429450 LenY= 1572217390 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7582 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N C H C H C O O C H H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 1 13 1 13 17 17 13 1 1 1 1 -0.00056 0.00135 -0.00070 0.00105 0.00394 0.00001 -0.00012 -0.00000 -0.00010 0.00032 -0.00740 0.00100 -0.00551 0.00155 0.00030 -0.00077 -0.00071 -0.00042 -0.00055 0.00107 0.00003 0.00007 0.00067 0.00002 0.00001 -0.00009 -0.00004 0.04992 0.00241 0.00159 -0.03031 0.00775 0.14723 -0.01131 -0.05068 -0.00169 0.06041 -0.00185 0.00094 0.00002 0.00092 0.00665 -0.63460 1.51736 -0.78132 1.18179 4.42479 0.02756 -0.53459 -0.00555 -0.46543 1.43953 -2.38993 1.12571 -6.19269 1.74406 0.33510 -0.87023 -0.79809 -0.47161 -0.61332 1.20478 0.15238 0.29790 0.75485 0.10316 0.03294 -0.39625 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2.64334 2.65802 2.66561 2.66969 2.68275 2.70063 2.73123 2.73874 2.74887 2.75086 2.76009 2.76783 2.77200 2.77809 2.78284 2.79285 2.80571 2.81166 2.82892 2.84468 2.85464 2.86021 2.91642 2.92323 2.93279 2.94720 2.94963 2.96638 2.98239 2.99598 3.01922 3.02973 3.05724 3.07511 3.08522 3.09698 3.10367 3.11224 3.14121 3.15012 3.18244 3.18639 3.19562 3.22108 3.22962 3.26971 3.31037 3.33695 3.38785 3.45512 3.50703 3.57402 3.64105 3.73228 3.75450 3.76260 3.78902 -19.27128 -19.20786 -14.52917 -14.43284 -14.43126 -10.39260 -10.37442 -10.37296 -10.35871 -10.34573 -10.34477 -10.33125 -10.32654 -10.32548 -10.31363 -10.31281 -10.30325 -10.30231 -10.30179 -10.30129 -10.30071 -10.30019 -10.29384 -10.26793 -6.82304 -1.16941 -1.10403 -1.07001 -1.02907 -1.02250 -0.94334 -0.91614 -0.89882 -0.87924 -0.87003 -0.84876 -0.81379 -0.78909 -0.76912 -0.76203 -0.74093 -0.72835 -0.69889 -0.68620 -0.67425 -0.67179 -0.62734 -0.61661 -0.61510 -0.59207 -0.58455 -0.58097 -0.57779 -0.56844 -0.55255 -0.55179 -0.54690 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0.71850 0.72170 0.72581 0.73397 0.73887 0.74853 0.74975 0.75342 0.75608 0.75827 0.76312 0.76652 0.76894 0.76970 0.78319 0.78709 0.78887 0.79674 0.80109 0.80595 0.81258 0.81816 0.82026 0.82526 0.82963 0.83390 0.84637 0.85402 0.85518 0.86705 0.87284 0.87629 0.87733 0.88826 0.89497 0.90223 0.91578 0.93493 0.94165 0.95905 0.96506 0.98299 0.98887 1.01479 1.02215 1.02464 1.03689 1.04344 1.05377 1.08682 1.10898 1.11498 1.12780 1.13226 1.14575 1.15711 1.17195 1.17485 1.19140 1.20051 1.20976 1.21195 1.23815 1.25674 1.26413 1.27100 1.28686 1.29358 1.30185 1.30472 1.30725 1.31260 1.33019 1.33384 1.33904 1.34637 1.34871 1.35223 1.36353 1.36997 1.37640 1.39048 1.40263 1.41334 1.41618 1.43102 1.43750 1.44718 1.45998 1.48095 1.49317 1.52039 1.54602 1.55632 1.57590 1.58416 1.60157 1.60664 1.60811 1.62344 1.64813 1.65980 1.67987 1.68245 1.71053 1.71359 1.72822 1.74412 1.75566 1.77141 1.77869 1.78057 1.78933 1.80152 1.80635 1.81052 1.81594 1.81979 1.82277 1.82805 1.83293 1.84104 1.84854 1.84927 1.85984 1.86677 1.87302 1.87834 1.88507 1.89350 1.90175 1.91138 1.92506 1.94031 1.94405 1.94631 1.96255 1.97316 1.97543 1.98726 1.99647 2.00411 2.00903 2.02032 2.02365 2.02911 2.03572 2.04154 2.04436 2.04933 2.04993 2.05506 2.07096 2.07256 2.10252 2.10761 2.11341 2.11527 2.12403 2.13292 2.14765 2.17488 2.18647 2.18824 2.19899 2.20835 2.22912 2.24350 2.24460 2.25745 2.27273 2.27536 2.28274 2.30030 2.31854 2.33390 2.33595 2.34075 2.34977 2.36397 2.39433 2.39754 2.40385 2.41117 2.42157 2.43154 2.45474 2.46279 2.47028 2.47695 2.47903 2.50072 2.50142 2.51578 2.52868 2.54252 2.55783 2.56216 2.59539 2.62884 2.64404 2.66043 2.66745 2.67008 2.68342 2.70707 2.73154 2.74273 2.74987 2.75486 2.76730 2.77075 2.77389 2.77835 2.78382 2.79788 2.80582 2.81349 2.83654 2.84659 2.85525 2.86246 2.91774 2.92372 2.93297 2.94755 2.95296 2.96689 2.98304 3.00019 3.02227 3.03038 3.05751 3.07752 3.08653 3.09740 3.10671 3.11400 3.14231 3.15018 3.18260 3.18655 3.19587 3.22122 3.23347 3.26981 3.31390 3.34405 3.38791 3.45524 3.50709 3.57663 3.64109 3.73235 3.75593 3.76268 3.79295 2-A. -1.52048054e+00 -4.84180827e-01 -1.14898628e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8647 -1.2307 -2.9204 4.9979 -144.4461 -113.0689 -144.2242 15.7523 -5.2609 4.8110 -10.5330 20.8442 -10.3111 15.7523 -5.2609 4.8110 -27.6827 -55.8286 2.8319 -48.4575 42.1650 -7.4768 22.3391 -5.7978 -43.3643 -1.0792 -4342.9426 -3462.2398 -1462.9126 203.7939 -84.9258 119.3664 104.1597 4.1136 4.1974 -1283.6791 -958.8902 -866.3618 63.3283 -13.6095 23.2967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1072.700588 0.758178 0. 0.750047 5.519E-9 2.962E-5 18.100943,-9.982948,-8.1179951,8.4965195,-0.8894939,5.0787343 C01 [X(C19H17B1N3O2)] -0.7466085 -1.4486801 1.1001652 0.000014963 -0.000005637 -0.000009227 -0.000015845 -0.000007398 -0.000000674 -0.000006502 -0.000016162 -0.000004438 0.000030697 0.000023592 0.000001640 0.000067185 -0.000055275 -0.000000384 -0.000003029 -0.000000021 0.000003309 -0.000000945 0.000005013 0.000004155 -0.000000416 0.000002813 -0.000000903 0.000010222 -0.000004570 0.000005999 0.000007000 0.000058047 -0.000025080 -0.000061443 0.000025006 0.000008591 -0.000022643 0.000031612 0.000000859 -0.000070236 0.000074720 -0.000048097 0.000010194 -0.000002793 0.000006074 0.000021737 -0.000016000 0.000002616 -0.000014586 0.000009363 -0.000015901 -0.000005188 0.000009464 -0.000000715 0.000019944 0.000009759 -0.000014385 0.000006947 -0.000005090 -0.000005648 0.000009472 -0.000007934 0.000009602 -0.000004087 -0.000002115 0.000004507 0.000000034 -0.000002390 -0.000000584 -0.000021334 0.000006463 -0.000004559 0.000003975 0.000003948 -0.000000236 -0.000001039 0.000000390 0.000003050 -0.000001373 -0.000001619 0.000000607 0.000001979 -0.000000183 -0.000001051 0.000036070 -0.000058287 0.000029226 -0.000009561 -0.000081371 0.000153185 0.000004033 -0.000021208 -0.000004059 -0.000048992 -0.000021173 -0.000053813 -0.000008856 0.000007078 0.000030654 0.000001051 -0.000019953 -0.000077840 0.000003278 -0.000005772 0.000007924 -0.000028496 0.000062576 0.000052908 0.000038755 0.000064741 -0.000070358 -0.000017054 -0.000023700 -0.000001389 0.000061902 -0.000023339 0.000008848 -0.000012983 0.000006095 -0.000007469 -0.000004125 -0.000014755 -0.000004044 0.000002532 -0.000004202 -0.000004999 0.000006764 0.000000266 0.000022099 313.03319999999985 AuxInfo=1/0/N:38,2,1,3,20,23,17,19,33,31,16,18,5,4,14,15,35,12,13,28,30,29,11,37,36/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.2,22.2,24.1/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2CHC3HC3OO1CHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;s31;s31;s33;s33;s35;s35;s36;s38;s38;s38;s31;/rC:-10.3532,-.4531,4.99;-11.0289,-1.6111,4.6149;-10.335,-2.6076,3.9306;-8.993,-2.4173,3.64;-9.0087,-.322,4.6727;-10.8557,.3534,5.5242;-12.0875,-1.7362,4.8516;-10.8246,-3.5299,3.6169;-8.3784,-3.1504,3.1053;-8.4064,.5528,4.9427;-8.354,-1.2952,4.0151;-5.9533,-2.4103,3.4984;-5.9714,-.2332,4.6584;-4.7399,-2.211,4.1988;-4.7519,-.91,4.8936;-5.2803,-4.4942,2.827;-3.7664,-3.2026,4.176;-5.3432,1.4794,6.0445;-3.7935,-.3278,5.7144;-4.0484,-4.3722,3.4667;-5.5242,-5.4115,2.28;-2.8132,-3.0834,4.6982;-4.0996,.9036,6.2976;-5.6128,2.4321,6.5133;-2.834,-.8143,5.9107;-3.3239,-5.187,3.415;-3.388,1.4076,6.9543;-6.8429,-1.0596,3.5722;-6.2602,.9326,5.2409;-6.2143,-3.5373,2.8312;-6.8778,-.3195,2.0788;-7.3703,-1.0207,1.3839;-7.5697,.974,2.112;-8.656,1.0354,2.0053;-6.9405,2.2382,2.4438;-5.5951,2.1536,2.5043;-7.5393,3.2767,2.6425;-4.9216,3.3166,2.9297;-5.2559,3.6158,3.9348;-3.8542,3.0663,2.9513;-5.1005,4.1569,2.2417;-5.8295,-.1963,1.7692; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 120 C1[X(C19H17BN3O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.03319999999985 AuxInfo=1/0/N:38,2,1,3,20,23,17,19,33,31,16,18,5,4,14,15,35,12,13,28,30,29,11,37,36/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.2,22.2,24.1/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2CHC3HC3OO1CHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;s31;s31;s33;s33;s35;s35;s36;s38;s38;s38;s31;/rC:-10.3532,-.4531,4.99;-11.0289,-1.6111,4.6149;-10.335,-2.6076,3.9306;-8.993,-2.4173,3.64;-9.0087,-.322,4.6727;-10.8557,.3534,5.5242;-12.0875,-1.7362,4.8516;-10.8246,-3.5299,3.6169;-8.3784,-3.1504,3.1053;-8.4064,.5528,4.9427;-8.354,-1.2952,4.0151;-5.9533,-2.4103,3.4984;-5.9714,-.2332,4.6584;-4.7399,-2.211,4.1988;-4.7519,-.91,4.8936;-5.2803,-4.4942,2.827;-3.7664,-3.2026,4.176;-5.3432,1.4794,6.0445;-3.7935,-.3278,5.7144;-4.0484,-4.3722,3.4667;-5.5242,-5.4115,2.28;-2.8132,-3.0834,4.6982;-4.0996,.9036,6.2976;-5.6128,2.4322,6.5133;-2.834,-.8143,5.9107;-3.3239,-5.187,3.415;-3.388,1.4076,6.9543;-6.8429,-1.0596,3.5722;-6.2602,.9326,5.2409;-6.2143,-3.5373,2.8312;-6.8778,-.3195,2.0788;-7.3703,-1.0207,1.3839;-7.5697,.974,2.112;-8.656,1.0354,2.0053;-6.9405,2.2382,2.4438;-5.5951,2.1536,2.5043;-7.5393,3.2767,2.6425;-4.9216,3.3166,2.9297;-5.2559,3.6158,3.9348;-3.8542,3.0663,2.9513;-5.1005,4.1569,2.2417;-5.8296,-.1963,1.7692; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12 1 12 1 12 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 0 1 0 1 0 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_COOMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 31 31 31 33 33 35 35 36 38 38 38 2 5 6 3 7 4 8 9 11 10 11 36 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 36 32 33 42 34 35 36 37 38 39 40 41 1.3922 1.3876 1.0901 1.3938 1.092 1.3863 1.0902 1.0959 1.3446 1.0958 1.3448 4.0511 1.5921 1.4152 1.619 1.3354 1.4144 1.6194 1.3348 1.475 1.3898 1.3897 1.3935 1.0955 1.3372 1.3966 1.0935 1.3936 1.0955 1.3363 1.3965 1.0935 1.0916 1.0916 1.6671 3.0696 1.1032 1.4673 1.0999 1.0933 1.4506 1.3494 1.2151 1.4097 1.1007 1.0965 1.1007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 13 18 12 28 28 28 32 32 33 31 31 34 33 33 36 10 10 10 29 29 35 36 36 36 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 30 31 31 31 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 36 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 36 36 16 32 33 42 33 42 42 34 35 35 36 37 37 29 35 38 35 38 38 39 40 41 40 41 41 119.1572 121.5824 119.2602 119.0387 120.4928 120.4684 119.1196 121.5015 119.3787 123.5911 121.0765 115.3314 123.4788 121.0107 115.5049 123.2674 120.5946 119.7949 119.4087 109.3338 122.2585 128.2731 109.3527 122.1283 128.4635 110.5114 119.4693 130.0021 110.5327 119.5004 129.9492 119.96 123.6018 116.4379 117.676 121.6682 120.6543 120.0794 123.5392 116.3814 117.702 121.6554 120.6398 119.0093 119.9767 121.0124 118.9532 120.0134 121.0274 114.2489 113.5578 107.1619 99.2421 109.9395 112.6792 118.124 84.9213 102.9843 117.966 106.9415 112.3907 106.3751 111.3489 108.6283 110.9162 121.0501 124.6773 113.854 112.8323 124.6488 122.5175 32.4196 50.1976 118.4212 81.3081 99.3609 115.9875 110.7766 106.4262 111.3192 109.8588 108.2889 110.1704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 5 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 11 11 11 12 12 12 13 13 13 13 13 13 18 18 18 28 28 32 32 42 42 31 31 34 34 33 33 33 37 37 37 10 10 10 29 29 29 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 36 36 36 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 33 33 33 33 33 33 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 36 36 4 28 4 28 29 35 38 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 36 18 36 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 36 13 36 18 27 18 27 32 33 42 32 33 42 32 33 42 10 35 38 10 35 38 34 35 34 35 34 35 36 37 36 37 10 29 38 10 29 38 39 40 41 39 40 41 39 40 41 0.0131 -179.8677 179.8405 -0.0403 -179.3051 -0.2008 0.8634 179.9677 -0.1337 -179.9381 179.7471 -0.0573 -179.9186 0.4501 -0.1101 -179.7413 -0.6449 -175.4531 179.6949 4.8868 -141.3653 39.4853 0.5181 175.3462 179.6903 -5.4816 -123.3016 75.7766 177.1722 -34.5339 -147.399 87.5098 150.5961 37.7309 -87.3602 6.6517 -174.7054 -177.2424 1.4006 -130.6929 -9.5341 108.7981 53.5022 174.6609 -67.0069 -0.563 174.7549 -6.4576 174.9228 176.0391 -2.5804 131.1231 9.4627 -106.7986 -51.5774 -173.2378 70.5009 1.612 103.6328 -175.3791 -73.3583 -0.1245 178.3082 -178.582 -0.1493 -0.9014 179.5481 177.4393 -2.1112 1.332 -179.2697 -176.9816 2.4167 -179.0031 0.5443 1.1988 -179.2539 -0.748 179.4473 -0.3101 -179.8525 179.2452 -0.2972 178.4024 -0.7237 -1.6992 179.1747 0.5394 -90.62 -179.5587 89.2819 0.6673 179.7842 -178.7375 0.3795 -62.0409 60.4448 -177.9882 62.6595 -174.8548 -53.2879 172.3393 -65.175 56.3919 89.2418 103.9578 -140.9519 -153.0374 -138.3214 -23.231 -85.4114 86.6977 34.5492 -153.3416 155.6497 -32.2412 10.5251 -169.8876 -176.8637 2.7237 -68.5189 -78.7297 -174.9602 111.8836 101.6728 5.4423 1.9668 121.3495 -118.5876 -25.9568 93.4259 -146.5112 58.8778 178.2605 -61.6766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00089 0.00276 0.00453 0.00528 0.00545 0.00853 0.00898 0.00963 0.01197 0.01326 0.01467 0.01493 0.01678 0.01757 0.01764 0.01771 0.01900 0.02094 0.02137 0.02241 0.02332 0.02401 0.02477 0.02484 0.02547 0.02661 0.02672 0.02853 0.02909 0.02996 0.03046 0.03110 0.03210 0.03306 0.03692 0.03813 0.03999 0.04091 0.04686 0.04928 0.05474 0.05832 0.06017 0.07015 0.07297 0.08405 0.10323 0.10718 0.10835 0.10947 0.11364 0.11560 0.11629 0.11780 0.11982 0.12144 0.12997 0.13117 0.13296 0.13485 0.13750 0.14691 0.15980 0.17740 0.18088 0.18323 0.18479 0.18623 0.19204 0.19392 0.19643 0.20090 0.20455 0.20706 0.21927 0.22540 0.24348 0.24639 0.26755 0.27457 0.28530 0.30961 0.31612 0.32435 0.33455 0.33802 0.34136 0.34226 0.34672 0.35091 0.35318 0.35322 0.35446 0.35700 0.36087 0.36141 0.36440 0.36611 0.36644 0.36693 0.37022 0.37104 0.40063 0.40232 0.42290 0.42809 0.43315 0.45170 0.45491 0.46679 0.47463 0.49849 0.51252 0.51911 0.52576 0.55512 0.56042 0.56951 0.86531 Angle between quadratic step and forces= 70.75 degrees. 1 2 3 0.00672414 0.00002257 0.00000000 0.00000990 0.00000263 0.00000263 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.63083 2.62226 2.06002 2.63398 2.06351 2.61974 2.06021 2.07104 2.54094 2.07080 2.54123 7.65556 3.00868 2.67427 3.05953 2.52353 2.67280 3.06016 2.52249 2.78732 2.62632 2.62617 2.63325 2.07021 2.52700 2.63915 2.06634 2.63349 2.07027 2.52522 2.63898 2.06639 2.06275 2.06274 3.15041 5.80068 2.08477 2.77287 2.07853 2.06602 2.74114 2.55003 2.29612 2.66386 2.08000 2.07210 2.07995 2.07968 2.12201 2.08148 2.07762 2.10300 2.10257 2.07903 2.12060 2.08355 2.15707 2.11318 2.01291 2.15511 2.11204 2.01594 2.15142 2.10477 2.09082 2.08407 1.90823 2.13381 2.23879 1.90856 2.13154 2.24211 1.92879 2.08513 2.26897 1.92916 2.08568 2.26804 2.09370 2.15726 2.03222 2.05383 2.12351 2.10581 2.09578 2.15617 2.03124 2.05429 2.12329 2.10556 2.07710 2.09399 2.11207 2.07613 2.09463 2.11233 1.99402 1.98196 1.87033 1.73210 1.91881 1.96662 2.06165 1.48216 1.79742 2.05889 1.86648 1.96159 1.85660 1.94341 1.89592 1.93585 2.11272 2.17603 1.98713 1.96930 2.17553 2.13833 0.56583 0.87611 2.06684 1.41909 1.73417 2.02436 1.93342 1.85749 1.94289 1.91740 1.89000 1.92284 0.00023 -3.13928 3.13881 -0.00070 -3.12946 -0.00351 0.01507 3.14103 -0.00233 -3.14051 3.13718 -0.00100 -3.14017 0.00786 -0.00192 -3.13708 -0.01126 -3.06223 3.13627 0.08529 -2.46729 0.68915 0.00904 3.06037 3.13619 -0.09567 -2.15202 1.32255 3.09224 -0.60273 -2.57260 1.52733 2.62840 0.65853 -1.52472 0.11609 -3.04918 -3.09346 0.02444 -2.28102 -0.16640 1.89888 0.93379 3.04841 -1.16949 -0.00983 3.05005 -0.11271 3.05298 3.07246 -0.04504 2.28853 0.16516 -1.86399 -0.90020 -3.02357 1.23047 0.02813 1.80873 -3.06094 -1.28034 -0.00217 3.11207 -3.11684 -0.00261 -0.01573 3.13371 3.09690 -0.03685 0.02325 -3.12885 -3.08891 0.04218 -3.12419 0.00950 0.02092 -3.12857 -0.01306 3.13195 -0.00541 -3.13902 3.12842 -0.00519 3.11371 -0.01263 -0.02966 3.12719 0.00941 -1.58162 -3.13389 1.55826 0.01165 3.13783 -3.11956 0.00662 -1.08282 1.05496 -3.10648 1.09361 -3.05179 -0.93005 3.00789 -1.13752 0.98422 1.55756 1.81441 -2.46007 -2.67101 -2.41416 -0.40546 -1.49071 1.51316 0.60300 -2.67632 2.71660 -0.56272 0.18370 -2.96510 -3.08685 0.04754 -1.19588 -1.37409 -3.05363 1.95274 1.77453 0.09499 0.03433 2.11795 -2.06974 -0.45303 1.63059 -2.55710 1.02761 3.11123 -1.07646 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00004 -0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00009 -0.00002 -0.00000 0.00000 -0.00000 0.00005 0.00007 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00004 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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4.307337 6.297983 7.143834 6.283096 4.124138 4.155996 3.553081 2.812011 2.892911 3.339042 3.381145 4.460136 4.368870 4.617652 4.441543 4.846900 5.249065 5.100300 4.970796 5.427924 5.148480 5.821871 5.951304 2.241212 3.675950 3.526732 1.099910 1.789437 2.124912 3.092202 2.759748 2.473296 3.968288 3.809351 4.421620 3.992966 4.439009 0.000000 C19H17BN3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.03319999999985 AuxInfo=1/0/N:38,2,1,3,20,23,17,19,33,31,16,18,5,4,14,15,35,12,13,28,30,29,11,37,36/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.2,22.2,24.1/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2CHC3HC3OO1CHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;s31;s31;s33;s33;s35;s35;s36;s38;s38;s38;s31;/rC:-.2912,-3.6517,-1.4363;-1.5154,-4.2301,-1.1125;-2.4315,-3.4979,-.3591;-2.0975,-2.2158,.049;-.0159,-2.3633,-1.0008;.4565,-4.1877,-2.0211;-1.754,-5.2434,-1.442;-3.4012,-3.9118,-.082;-2.7602,-1.5768,.6437;.9188,-1.8366,-1.2239;-.913,-1.6698,-.2779;-1.7628,.7802,.4629;.4,.6331,-.7146;-1.4335,2.0235,-.1275;-.1412,1.9345,-.8329;-3.7621,1.6099,1.2118;-2.3143,3.0918,-.008;2.1708,1.1963,-2.0549;.5412,2.895,-1.5698;-3.5077,2.8743,.6842;-4.7005,1.4175,1.7433;-2.0929,4.07,-.4436;1.7326,2.5123,-2.1898;3.089,.8693,-2.555;.1611,3.915,-1.6745;-4.2396,3.6745,.8085;2.3105,3.222,-2.7846;-.5159,-.2391,.2967;1.528,.2746,-1.3318;-2.9114,.5827,1.1147;.2158,-.488,1.7739;-.5346,-.963,2.4283;1.4271,-1.309,1.6664;1.3709,-2.4008,1.6745;2.7519,-.792,1.3804;2.8129,.5546,1.4419;3.7197,-1.4784,1.1189;4.0419,1.135,1.0677;4.3036,.8626,.0338;3.9082,2.2206,1.1444;4.8578,.8054,1.7288;.4513,.5087,2.1752; 0.2598023 0.2351971 0.1616373 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1072.70058797135 -1072.70058797 1 0.7582 1.061609913114e+03 -6.748605337784e+03 2.486104203623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429450 LenY= 1572217390 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7582 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12657 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.03D-14 1.00D-09 XBig12= 2.98D+02 6.27D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.03D-14 1.00D-09 XBig12= 3.98D+01 8.90D-01. 126 vectors produced by pass 2 Test12= 6.03D-14 1.00D-09 XBig12= 1.21D+00 1.87D-01. 126 vectors produced by pass 3 Test12= 6.03D-14 1.00D-09 XBig12= 2.50D-02 1.98D-02. 126 vectors produced by pass 4 Test12= 6.03D-14 1.00D-09 XBig12= 3.04D-04 1.72D-03. 126 vectors produced by pass 5 Test12= 6.03D-14 1.00D-09 XBig12= 3.39D-06 2.59D-04. 126 vectors produced by pass 6 Test12= 6.03D-14 1.00D-09 XBig12= 3.66D-08 1.69D-05. 90 vectors produced by pass 7 Test12= 6.03D-14 1.00D-09 XBig12= 2.84D-10 1.03D-06. 19 vectors produced by pass 8 Test12= 6.03D-14 1.00D-09 XBig12= 2.58D-12 8.41D-08. 3 vectors produced by pass 9 Test12= 6.03D-14 1.00D-09 XBig12= 2.79D-14 1.19D-08. 2 vectors produced by pass 10 Test12= 6.03D-14 1.00D-09 XBig12= 4.36D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 996 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.004 -2.671 266.361 -44.713 -2.064 165.899 302.833 -9.586 295.568 -60.375 -4.070 201.512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N C H C H C O O C H H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 1 13 1 13 17 17 13 1 1 1 1 -0.00056 0.00135 -0.00069 0.00105 0.00394 0.00001 -0.00012 -0.00000 -0.00010 0.00032 -0.00740 0.00100 -0.00551 0.00155 0.00030 -0.00077 -0.00071 -0.00042 -0.00055 0.00107 0.00003 0.00007 0.00067 0.00002 0.00001 -0.00009 -0.00004 0.04992 0.00241 0.00159 -0.03031 0.00775 0.14723 -0.01131 -0.05067 -0.00169 0.06041 -0.00185 0.00094 0.00002 0.00092 0.00665 -0.63461 1.51738 -0.78131 1.18180 4.42482 0.02755 -0.53460 -0.00556 -0.46544 1.43953 -2.38994 1.12575 -6.19269 1.74403 0.33511 -0.87020 -0.79806 -0.47163 -0.61332 1.20475 0.15237 0.29789 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AuxInfo=1/0/N:38,2,1,3,20,23,17,19,33,31,16,18,5,4,14,15,35,12,13,28,30,29,11,37,36/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.2,22.2,24.1/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2CHC3HC3OO1CHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;s31;s31;s33;s33;s35;s35;s36;s38;s38;s38;s31;/rC:-10.3532,-.4531,4.99;-11.0289,-1.6111,4.6149;-10.335,-2.6076,3.9306;-8.993,-2.4173,3.64;-9.0087,-.322,4.6727;-10.8557,.3534,5.5242;-12.0875,-1.7362,4.8516;-10.8246,-3.5299,3.6169;-8.3784,-3.1504,3.1053;-8.4064,.5528,4.9427;-8.354,-1.2952,4.0151;-5.9533,-2.4103,3.4984;-5.9714,-.2332,4.6584;-4.7399,-2.211,4.1988;-4.7519,-.91,4.8936;-5.2803,-4.4942,2.827;-3.7664,-3.2026,4.176;-5.3432,1.4794,6.0445;-3.7935,-.3278,5.7144;-4.0484,-4.3722,3.4667;-5.5242,-5.4115,2.28;-2.8132,-3.0834,4.6982;-4.0996,.9036,6.2976;-5.6128,2.4321,6.5133;-2.834,-.8143,5.9107;-3.3239,-5.187,3.415;-3.388,1.4076,6.9543;-6.8429,-1.0596,3.5722;-6.2602,.9326,5.2409;-6.2143,-3.5373,2.8312;-6.8778,-.3195,2.0788;-7.3703,-1.0207,1.3839;-7.5697,.974,2.112;-8.656,1.0354,2.0053;-6.9405,2.2382,2.4438;-5.5951,2.1536,2.5043;-7.5393,3.2767,2.6425;-4.9216,3.3166,2.9297;-5.2559,3.6158,3.9348;-3.8542,3.0663,2.9513;-5.1005,4.1569,2.2417;-5.8295,-.1963,1.7692; Gaussian 16 29-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C19H17BN3O2)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.03319999999985 AuxInfo=1/0/N:38,2,1,3,20,23,17,19,33,31,16,18,5,4,14,15,35,12,13,28,30,29,11,37,36/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.2,22.2,24.1/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2CHC3HC3OO1CHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;s31;s31;s33;s33;s35;s35;s36;s38;s38;s38;s31;/rC:-10.3532,-.4531,4.99;-11.0289,-1.6111,4.6149;-10.335,-2.6076,3.9306;-8.993,-2.4173,3.64;-9.0087,-.322,4.6727;-10.8557,.3534,5.5242;-12.0875,-1.7362,4.8516;-10.8246,-3.5299,3.6169;-8.3784,-3.1504,3.1053;-8.4064,.5528,4.9427;-8.354,-1.2952,4.0151;-5.9533,-2.4103,3.4984;-5.9714,-.2332,4.6584;-4.7399,-2.211,4.1988;-4.7519,-.91,4.8936;-5.2803,-4.4942,2.827;-3.7664,-3.2026,4.176;-5.3432,1.4794,6.0445;-3.7935,-.3278,5.7144;-4.0484,-4.3722,3.4667;-5.5242,-5.4115,2.28;-2.8132,-3.0834,4.6982;-4.0996,.9036,6.2976;-5.6128,2.4322,6.5133;-2.834,-.8143,5.9107;-3.3239,-5.187,3.415;-3.388,1.4076,6.9543;-6.8429,-1.0596,3.5722;-6.2602,.9326,5.2409;-6.2143,-3.5373,2.8312;-6.8778,-.3195,2.0788;-7.3703,-1.0207,1.3839;-7.5697,.974,2.112;-8.656,1.0354,2.0053;-6.9405,2.2382,2.4438;-5.5951,2.1536,2.5043;-7.5393,3.2767,2.6425;-4.9216,3.3166,2.9297;-5.2559,3.6158,3.9348;-3.8542,3.0663,2.9513;-5.1005,4.1569,2.2417;-5.8296,-.1963,1.7692; chk=23_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12 1 12 1 12 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 0 1 0 1 0 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1155 A 1013 A 1013 1564 1155 87 86 2128.2274421735 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0368090987 0.000000 1.392174 0.000000 2.400988 1.393840 0.000000 2.744232 2.396928 1.386305 0.000000 1.387640 2.397103 2.744820 2.336011 0.000000 1.090116 2.171668 3.402738 3.833649 2.143042 0.000000 2.161786 1.091960 2.163027 3.392326 3.392777 2.517218 0.000000 3.402072 2.172418 1.090218 2.143203 3.834398 4.326510 2.517220 0.000000 3.837658 3.416632 2.191827 1.095947 3.294564 4.925971 4.336675 2.527763 0.000000 2.191799 3.415677 3.838222 3.295765 1.095821 2.525259 4.335672 4.926768 4.134049 0.000000 2.378382 2.759464 2.377852 1.344609 1.344763 3.354745 3.851424 3.355023 2.066413 2.068395 0.000000 5.041308 5.257988 4.407389 3.042943 3.882750 5.981290 6.317716 4.999666 2.565799 4.108976 2.696937 0.000000 4.399816 5.241945 5.020813 3.864821 3.038631 4.995008 6.300998 5.958670 4.088493 2.574458 2.686657 2.466936 0.000000 5.935116 6.331194 5.615585 4.294575 4.692114 6.762865 7.391796 6.253119 3.913707 4.651370 3.732794 1.415162 2.374764 0.000000 5.620738 6.322131 5.914454 4.672259 4.302913 6.265017 7.382094 6.735823 4.622686 3.936688 3.727582 2.375090 1.414386 1.474985 0.000000 6.836946 6.674952 5.507040 4.331124 5.891981 7.865112 7.618614 5.682710 3.388456 6.302450 4.592653 2.290479 4.689111 2.717886 4.170950 0.000000 7.183897 7.447715 6.600059 5.312321 6.002224 8.044964 8.476248 7.087823 4.734928 6.018350 4.970856 2.422671 3.729904 1.389788 2.596639 2.404088 0.000000 5.472413 6.627382 6.789069 5.855498 4.308520 5.650402 7.566346 7.812312 6.267946 3.384731 4.569688 4.688827 2.291095 4.170091 2.717214 6.785310 5.281951 0.000000 6.600826 7.430124 7.153455 5.975277 5.318298 7.097600 8.456903 8.005597 5.983023 4.759253 4.962021 3.729966 2.422314 2.596009 1.389710 5.282685 3.260709 2.403430 0.000000 7.578308 7.594013 6.546055 5.319843 6.516428 8.538429 8.572826 6.830011 4.513606 6.739915 5.320378 2.734730 4.716932 2.384317 3.810261 1.393454 1.396578 6.524019 4.634042 0.000000 7.432972 7.084899 5.807747 4.779873 6.615894 8.496124 7.949650 5.781152 3.733632 7.139292 5.287873 3.267357 5.715891 3.813158 5.262242 1.095508 3.400532 7.854231 6.374538 2.160219 0.000000 7.990995 8.346980 7.575884 6.305033 6.783157 8.785036 9.372905 8.096377 5.789119 6.675793 5.862122 3.428284 4.254387 2.173205 2.919049 3.402706 1.093458 5.388199 3.096302 2.168705 4.314800 0.000000 6.531348 7.561094 7.537412 6.483545 5.314343 6.822498 8.536195 8.489267 6.703323 4.528572 5.305134 4.717430 2.735541 3.809957 2.384501 6.524999 4.633956 1.393585 1.396488 5.987549 7.619145 4.484337 0.000000 5.754767 7.020415 7.373612 6.572585 4.744045 5.726118 7.877778 8.431985 7.101331 3.715346 5.258217 5.714505 3.267056 5.260972 3.812393 7.853289 6.373619 1.095540 3.400794 7.617641 8.913581 6.446227 2.161637 0.000000 7.583968 8.334837 7.962567 6.757107 6.316819 8.115468 9.359419 8.745594 6.638411 5.818737 5.856139 4.254029 3.427710 2.917861 2.173024 5.388464 3.095654 3.402135 1.093486 4.484059 6.446233 2.572877 2.168496 4.315513 0.000000 8.619888 8.578683 7.488353 6.313539 7.587371 9.585108 9.527470 7.684246 5.458210 7.817386 6.388101 3.825037 5.752899 3.387662 4.745413 2.157124 2.170897 7.445356 5.396305 1.091559 2.485960 2.516492 6.782860 8.537610 5.058645 0.000000 7.472248 8.542098 8.574710 7.551771 6.307886 7.676141 9.486086 9.529895 7.777792 5.473732 6.372155 5.753275 3.825856 4.744912 3.387853 7.446204 5.395931 2.157630 2.170971 6.782685 8.538841 5.058573 1.091556 2.488699 2.516427 7.484615 0.000000 3.834086 4.348947 3.836596 2.543686 2.538879 4.680766 5.440589 4.685900 2.635723 2.631083 1.592127 1.619032 1.619367 2.478113 2.478072 3.846237 3.797619 3.848175 3.797887 4.335187 4.727320 4.647866 4.336845 4.728245 4.647611 5.426218 5.427888 0.000000 4.328532 5.440833 5.554702 4.610062 3.074320 4.640568 6.421214 6.586723 5.071378 2.199932 3.293903 3.782288 1.334844 3.644086 2.406330 6.019747 4.944988 1.336288 2.810221 6.015035 7.039615 5.320206 2.405314 2.070477 3.903654 7.028910 3.377921 2.663317 0.000000 5.594934 5.483771 4.365006 3.103145 4.640917 6.628174 6.466841 4.676770 2.215431 5.098260 3.317602 1.335396 3.783451 2.409003 3.646220 1.337229 2.812937 6.020923 4.947149 2.406728 2.071904 3.906355 6.017447 7.039478 5.322102 3.378923 7.031306 2.661380 5.078252 0.000000 4.535632 5.033065 4.540622 3.363313 3.356991 5.305463 6.069329 5.315040 3.364447 3.361497 2.623086 2.691008 2.735597 3.555665 3.576456 4.532107 4.731930 4.617184 4.767691 5.133839 5.272668 5.569716 5.197407 5.370049 5.592894 6.173184 6.239527 1.667124 3.456664 3.370484 0.000000 4.714234 4.916607 4.218227 3.110181 3.740149 5.583760 5.898187 4.818132 2.918044 4.026687 2.822445 2.900013 3.646833 4.032308 4.380187 4.303039 5.054157 5.664027 5.659252 5.158109 4.846682 6.000588 6.208471 6.428243 6.411899 6.152808 7.265260 2.251276 4.463679 3.124738 1.103211 0.000000 4.250609 4.991320 4.876730 3.982602 3.210526 4.777676 5.938126 5.757101 4.318732 2.981655 3.063726 3.998577 3.239757 4.744125 4.384778 5.971118 6.014084 4.547250 5.378826 6.543480 6.707250 6.765780 5.437446 5.032636 6.328863 7.594934 6.412620 2.606922 3.392158 4.765071 1.467341 2.132790 0.000000 3.742260 4.409554 4.449385 3.834862 3.013575 4.205507 5.249572 5.304836 4.336765 2.987196 3.092289 4.626745 3.981875 5.539519 5.231482 6.530469 6.824995 5.242858 6.265786 7.253136 7.172570 7.639050 6.261185 5.615600 7.250444 8.314860 7.237585 3.182987 4.027409 5.249080 2.236795 2.503309 1.093289 0.000000 5.037125 6.020396 6.100418 5.226520 3.974885 5.326324 6.934310 7.052144 5.616234 3.351686 4.117272 4.867825 3.457099 5.264804 4.549968 6.944700 6.532850 4.011533 5.213928 7.287567 7.781454 7.101916 4.970293 4.285035 6.180630 8.316092 5.801237 3.486901 3.160913 5.833822 2.584409 3.453781 1.450550 2.140573 0.000000 5.967670 6.939237 6.868048 5.807546 4.741621 6.327263 7.924095 7.803004 6.019975 4.051146 4.667771 4.684655 3.237088 4.759453 3.975543 6.663080 5.901514 3.612655 4.439374 6.775313 7.568756 6.322892 4.264787 4.018753 5.294849 7.737731 5.022962 3.608630 3.069587 5.733758 2.818241 3.805598 2.333262 3.296738 1.349419 0.000000 5.228792 6.321228 6.640809 5.960613 4.385324 5.277144 7.120085 7.620489 6.498121 3.669101 4.842528 5.965721 4.340650 6.353968 5.510380 8.094676 7.652920 4.430190 6.038171 8.448139 8.926162 8.186123 5.551794 4.405426 7.039592 9.486846 6.270356 4.489173 3.725927 6.944118 3.699727 4.481080 2.363172 2.583936 1.215056 2.249460 0.000000 6.925178 8.026253 8.087227 7.068046 5.742977 7.122204 8.976349 9.065950 7.334992 4.882105 5.850476 5.846822 4.085550 5.674293 4.663590 7.819688 6.737035 3.640766 4.723202 7.756818 8.772942 6.966563 4.223864 3.755334 5.505272 8.665974 4.710984 4.822395 3.580099 6.975365 4.215660 5.215117 3.628843 4.472628 2.339886 1.409656 2.633682 0.000000 6.606993 7.817310 8.032984 7.102844 5.489483 6.672899 8.726728 9.064886 7.497986 4.508218 5.807136 6.082042 3.981295 5.855562 4.653575 8.185366 6.983400 3.003818 4.567027 8.092319 9.181648 7.171432 3.778375 2.859617 5.421730 9.027330 4.181222 4.950747 3.148705 7.300882 4.643490 5.698665 3.956651 4.684276 2.637933 2.073506 2.645495 1.100690 0.000000 7.666796 8.724755 8.669117 7.546557 6.404116 7.937299 9.719181 9.619712 7.690232 5.568326 6.356300 5.890622 4.275971 5.494624 4.515431 7.694867 6.388081 3.781986 4.377049 7.458912 8.666791 6.477277 3.991929 4.022788 4.985766 8.283362 4.358061 5.132392 3.947651 7.013686 4.622450 5.614554 4.345885 5.298768 3.235519 2.015847 3.703920 1.096506 1.798284 0.000000 7.509715 8.605040 8.718413 7.766938 6.422126 7.639577 9.505675 9.682052 8.055219 5.586932 6.592063 6.740542 5.086448 6.671592 5.729456 8.672743 7.725530 4.657160 5.820676 8.680626 9.577848 7.980512 5.294904 4.635063 6.581087 9.583402 5.718352 5.658458 4.553701 7.796651 4.819052 5.717953 4.030397 4.737223 2.666037 2.080086 2.623508 1.100661 1.784186 1.801687 0.000000 5.559063 6.093652 5.548462 4.294138 4.307337 6.297983 7.143834 6.283096 4.124138 4.155996 3.553081 2.812011 2.892911 3.339042 3.381145 4.460136 4.368870 4.617652 4.441543 4.846900 5.249065 5.100300 4.970796 5.427924 5.148480 5.821871 5.951304 2.241212 3.675950 3.526732 1.099910 1.789437 2.124912 3.092202 2.759748 2.473296 3.968288 3.809351 4.421620 3.992966 4.439009 0.000000 C19H17BN3O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.03319999999985 AuxInfo=1/0/N:38,2,1,3,20,23,17,19,33,31,16,18,5,4,14,15,35,12,13,28,30,29,11,37,36/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.2,22.2,24.1/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2CHC3HC3OO1CHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;s31;s31;s33;s33;s35;s35;s36;s38;s38;s38;s31;/rC:-.2912,-3.6517,-1.4363;-1.5154,-4.2301,-1.1125;-2.4315,-3.4979,-.3591;-2.0975,-2.2158,.049;-.0159,-2.3633,-1.0008;.4565,-4.1877,-2.0211;-1.754,-5.2434,-1.442;-3.4012,-3.9118,-.082;-2.7602,-1.5768,.6437;.9188,-1.8366,-1.2239;-.913,-1.6698,-.2779;-1.7628,.7802,.4629;.4,.6331,-.7146;-1.4335,2.0235,-.1275;-.1412,1.9345,-.8329;-3.7621,1.6099,1.2118;-2.3143,3.0918,-.008;2.1708,1.1963,-2.0549;.5412,2.895,-1.5698;-3.5077,2.8743,.6842;-4.7005,1.4175,1.7433;-2.0929,4.07,-.4436;1.7326,2.5123,-2.1898;3.089,.8693,-2.555;.1611,3.915,-1.6745;-4.2396,3.6745,.8085;2.3105,3.222,-2.7846;-.5159,-.2391,.2967;1.528,.2746,-1.3318;-2.9114,.5827,1.1147;.2158,-.488,1.7739;-.5346,-.963,2.4283;1.4271,-1.309,1.6664;1.3709,-2.4008,1.6745;2.7519,-.792,1.3804;2.8129,.5546,1.4419;3.7197,-1.4784,1.1189;4.0419,1.135,1.0677;4.3036,.8626,.0338;3.9082,2.2206,1.1444;4.8578,.8054,1.7288;.4513,.5087,2.1752; 0.2598023 0.2351971 0.1616373 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1144 1144 1144 1144 1144 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1073.31004466528 -1073.57668016910 -0.266635503819 -1073.85162998698 -0.274949817886 -1073.85191775231 -0.000287765325 -1073.85196584947 -0.000048097164 -1073.85198773772 -0.000021888246 -1073.85198871792 -0.000000980202 -1073.85198903204 -0.000000314115 -1073.85198912090 -0.000000088868 -1073.85198915148 -0.000000030577 -1073.85198916278 -0.000000011304 -1073.85198916508 -0.000000002298 -1073.85198916567 -0.000000000586 -1073.85198916579 -0.000000000122 -1073.85198916586 -0.000000000070 -1073.85198917 15 0.7580 1.068256431662e+03 -6.757441629788e+03 2.487142575885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570171336 LenY= 1568836156 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N C H C H C O O C H H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 1 13 1 13 17 17 13 1 1 1 1 -0.00031 0.00041 -0.00048 0.00026 0.00269 -0.00000 -0.00011 -0.00000 -0.00010 0.00033 -0.00560 0.00179 -0.00413 0.00087 0.00001 -0.00032 -0.00028 -0.00020 -0.00031 0.00037 0.00003 0.00008 0.00029 0.00002 0.00001 -0.00008 -0.00004 0.03676 0.00147 0.00090 -0.02273 0.00846 0.04845 -0.01124 -0.03686 -0.00434 0.01971 -0.00145 0.00106 0.00001 0.00103 0.00736 -0.34527 0.46195 -0.53607 0.29454 3.02341 -0.00002 -0.49677 -0.01486 -0.43932 1.48365 -1.80972 2.00878 -4.64046 0.97325 0.01622 -0.35626 -0.31465 -0.22634 -0.35185 0.41951 0.13754 0.33585 0.32372 0.08906 0.02738 -0.37842 -0.16845 52.72449 0.47481 0.28972 -25.55351 37.79464 54.46715 -50.22874 -41.44089 2.63137 -11.94869 -1.62533 4.71885 0.03771 4.60120 32.87848 -0.12320 0.16483 -0.19128 0.10510 1.07883 -0.00001 -0.17726 -0.00530 -0.15676 0.52940 -0.64575 0.71678 -1.65583 0.34728 0.00579 -0.12712 -0.11227 -0.08077 -0.12555 0.14969 0.04908 0.11984 0.11551 0.03178 0.00977 -0.13503 -0.06011 18.81341 0.16942 0.10338 -9.11813 13.48607 19.43523 -17.92286 -14.78714 0.93894 -4.26359 -0.57996 1.68380 0.01345 1.64182 11.73186 -0.11517 0.15409 -0.17881 0.09825 1.00850 -0.00001 -0.16571 -0.00496 -0.14654 0.49489 -0.60366 0.67006 -1.54789 0.32464 0.00541 -0.11884 -0.10495 -0.07550 -0.11736 0.13993 0.04588 0.11203 0.10798 0.02971 0.00913 -0.12623 -0.05619 17.58700 0.15838 0.09664 -8.52373 12.60693 18.16829 -16.75450 -13.82319 0.87773 -3.98565 -0.54215 1.57404 0.01258 1.53480 10.96708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.000820 -0.001463 0.000919 0.000212 -0.004280 -0.000803 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-06-29T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1073.8519892 S2=0.758008 S2-1=0. 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