Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 9-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 75 76 399 (5D, 7F) def2SVP 120 120 C1[X(C16H21BN3O)] C1[X(C16H21BN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 261.00169999999986 0 2 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.9165,1.4821,-.2571;-.226,2.8113,-.4256;-.8805,3.6021,-.0385;-2.3625,-.0469,-.0852;-2.1771,1.2562,-.4265;-.9736,-1.8847,1.2107;.1275,-2.0525,1.6772;-1.8475,-2.6865,1.4229;-1.21,-.6279,.4107;-.2556,.3569,.1586;-.0486,3.0087,-1.5013;.9873,2.8477,.2869;2.2019,-.553,.1379;3.4189,.1572,.1342;4.6105,-.4896,-.1667;4.581,-1.8499,-.4858;3.371,-2.5416,-.5169;2.1697,-1.8989,-.2028;1.1298,.4303,.5656;1.7269,1.711,-.036;3.1825,1.6314,.4005;5.5543,.061,-.1747;5.5099,-2.3699,-.7302;3.3577,-3.5991,-.7885;1.2269,-2.4451,-.2244;3.2743,1.8816,1.4713;1.1538,.5068,1.6703;-3.7286,-.6175,-.1207;-3.6872,-1.9676,-.8467;-3.0427,-2.6892,-.331;-4.7026,-2.3868,-.8979;-3.3144,-1.8376,-1.8737;-4.6381,.336,-.9007;-5.6374,-.1177,-.9687;-4.727,1.311,-.4056;-4.2609,.5058,-1.9187;-4.2525,-.7629,1.3146;-5.2792,-1.1573,1.2993;-3.6267,-1.4461,1.9028;-4.2658,.2173,1.8142;3.8484,2.2937,-.1685;1.739,1.8835,1.0199; /usr/local/CompChem/Gaussian/g16/g16 Output=e9_rad.log chk=e9_rad.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 1 14 14 11 1 1 12 14 1 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 2 2 3 1 1 0 2 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 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 1 1 1 2 2 2 4 4 4 6 6 6 9 10 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 28 28 28 29 29 29 33 33 33 37 37 37 2 5 10 3 11 12 5 9 28 7 8 9 10 19 20 14 18 19 15 21 16 22 17 23 18 24 25 20 27 21 42 26 41 29 33 37 30 31 32 34 35 36 38 39 40 1.5073 1.2918 1.3695 1.0971 1.1079 1.4076 1.3597 1.3827 1.4809 1.2075 1.2048 1.5085 1.3944 1.4458 1.394 1.4091 1.3888 1.5163 1.3888 1.5166 1.3975 1.0927 1.394 1.0922 1.3982 1.092 1.0897 1.5358 1.1076 1.5217 1.07 1.1035 1.0981 1.5335 1.5312 1.5348 1.0963 1.0997 1.1003 1.0996 1.0971 1.0988 1.1 1.0975 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 3 3 11 5 5 9 1 7 7 8 4 4 6 1 1 9 2 14 14 18 13 13 15 14 14 16 15 15 17 16 16 18 13 13 17 10 10 10 13 13 20 12 12 12 19 19 21 14 14 14 20 20 26 4 4 4 29 29 33 28 28 28 30 30 31 28 28 28 34 34 35 28 28 28 38 38 39 1 1 1 2 2 2 2 2 2 4 4 4 5 6 6 6 9 9 9 10 10 10 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 28 28 28 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 5 10 10 3 11 12 11 12 12 9 28 28 4 8 9 9 6 10 10 9 19 19 20 18 19 19 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 13 20 27 20 27 27 19 21 42 21 42 42 20 26 41 26 41 41 29 33 37 33 37 37 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 125.9123 122.5056 111.5341 108.8393 109.817 111.1652 108.0445 108.4817 110.4142 112.2748 119.2755 127.9992 105.5295 120.0582 117.6167 122.2895 132.1385 102.0598 125.2435 107.7469 120.4089 129.854 108.604 120.5238 106.5323 132.9422 120.4529 110.7823 128.6493 118.9939 120.5259 120.4677 120.4179 119.767 119.8057 120.8489 119.7765 119.3746 118.7238 120.7096 120.5666 124.4176 107.7367 107.7551 98.9402 108.1057 108.947 112.5158 118.9261 69.2661 102.471 75.6562 73.4122 98.6026 112.1964 113.6224 110.2506 113.5689 108.4026 109.0071 108.6762 109.2041 108.8542 111.6239 109.4248 111.8789 109.433 110.3028 108.2916 108.5236 108.3219 108.3217 111.8203 111.3599 108.7227 108.563 107.9742 109.8524 111.4405 110.1454 108.4478 108.3305 108.5479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 2 10 2 2 5 5 1 3 11 9 28 5 5 28 28 5 5 5 9 9 9 7 7 8 8 4 4 6 6 1 1 1 9 9 9 2 2 2 18 18 19 19 14 14 19 19 14 14 14 18 18 18 13 13 21 21 13 13 13 15 15 15 14 14 22 22 15 15 23 23 16 16 24 24 10 10 10 13 13 13 27 27 27 12 12 12 19 19 19 42 42 42 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 4 4 4 29 29 29 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 10 10 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 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 5 5 10 10 10 10 12 12 12 5 5 9 9 9 9 28 28 28 28 28 28 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 19 19 15 15 15 15 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 3 11 12 3 11 12 4 4 9 19 9 19 20 20 20 1 1 6 10 6 10 29 33 37 29 33 37 4 10 4 10 1 19 1 19 13 20 27 13 20 27 19 21 42 15 21 15 21 17 25 17 25 10 20 27 10 20 27 16 22 16 22 20 26 41 20 26 41 17 23 17 23 18 24 18 24 13 25 13 25 12 21 42 12 21 42 12 21 42 14 26 41 14 26 41 14 26 41 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 38.5824 -79.5066 158.0069 -138.6813 103.2297 -19.2568 -176.1626 1.3568 170.7596 5.2903 -6.8582 -172.3275 50.2361 169.8738 -71.9045 4.822 177.7298 162.9124 -8.6065 -9.2325 179.2486 132.9505 14.4458 -104.8605 -55.386 -173.8907 66.803 -169.477 0.3513 8.35 178.1784 8.9578 172.5862 -163.3468 0.2816 -134.9125 -20.2714 97.1391 63.2236 177.8646 -64.7249 -71.3062 168.9471 -134.9676 -2.1799 174.2402 177.4044 -6.1755 1.5607 -178.5045 -177.8949 2.04 150.9873 32.196 -81.2101 -29.502 -148.2932 98.3006 0.9873 179.7061 -174.7259 3.9929 -22.8139 93.2778 -143.3146 153.2341 -90.6742 32.7333 0.7669 179.6472 -177.9526 0.9277 -1.3774 178.6802 179.7428 -0.1997 0.198 -179.737 -179.8593 0.2057 53.8959 -177.2068 113.7918 -175.4837 -46.5865 -115.5879 -62.7394 66.1578 -2.8435 167.1228 49.5376 -72.3368 42.3506 -75.2346 162.891 113.0439 -4.5413 -126.4157 61.2968 -178.682 -59.607 179.6899 -60.2889 58.7861 -59.4197 60.6015 179.6765 177.0816 -63.1294 57.7683 58.4806 178.2696 -60.8327 -63.7502 56.0388 176.9365 178.2727 -61.5128 59.0234 -61.1259 59.0886 179.6247 59.4313 179.6458 -59.8181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 420 A 399 A 672 420 1697.8744099578 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 20 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00306 0.00323 0.00349 0.00642 0.00722 0.01000 0.01174 0.01212 0.01321 0.01467 0.01548 0.01600 0.01717 0.02132 0.02145 0.02147 0.02173 0.02181 0.02187 0.02252 0.02619 0.03282 0.03872 0.04414 0.04801 0.05006 0.05430 0.05445 0.05473 0.05483 0.05666 0.05679 0.05770 0.05797 0.05865 0.05959 0.06320 0.06600 0.06727 0.07233 0.07769 0.08134 0.08825 0.11027 0.11551 0.12955 0.15495 0.15802 0.15930 0.15975 0.15992 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16026 0.16031 0.16154 0.17342 0.18420 0.19317 0.21508 0.22013 0.22589 0.23099 0.23547 0.24148 0.24319 0.24627 0.25044 0.25823 0.27781 0.28982 0.29051 0.29233 0.29348 0.29763 0.30739 0.31141 0.31557 0.32845 0.32953 0.33506 0.33588 0.33654 0.33671 0.33690 0.33718 0.33751 0.33867 0.33905 0.34009 0.34018 0.34354 0.34505 0.34560 0.34582 0.34917 0.35347 0.37006 0.38125 0.38862 0.40160 0.41282 0.42319 0.43101 0.44846 0.45063 0.46380 0.46889 0.46999 0.47632 0.51526 0.52258 0.66408 -4.32595835e-08 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 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 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2.72800 2.66573 2.63454 2.63218 2.86084 2.63412 2.84557 2.63602 2.06488 2.64226 2.06412 2.63493 2.06353 2.06503 2.97361 2.07773 2.92354 2.07365 2.08286 2.07959 2.89974 2.89218 2.89929 2.07336 2.07845 2.07934 2.07803 2.07471 2.07465 2.07847 2.07308 2.07907 2.28103 2.04787 1.95224 1.92552 1.93055 1.87661 1.89219 1.88636 1.95233 1.96769 2.08853 2.22690 1.83218 2.09320 2.04919 2.14075 2.32883 1.77586 2.17837 1.89654 2.11799 2.26370 2.03248 2.11686 1.93980 2.22642 2.09573 1.93728 2.25016 2.07663 2.10518 2.10136 2.10596 2.08899 2.08823 2.10214 2.09053 2.09051 2.06904 2.10008 2.11406 1.96887 1.93898 1.87656 1.82104 1.93646 1.92248 1.98967 1.96508 1.81915 1.83688 1.91503 1.94020 1.83929 1.93185 1.98214 1.92797 1.91872 1.86476 1.90228 1.89972 1.90293 1.90604 1.94654 1.90578 1.94767 1.91458 1.92386 1.89116 1.89459 1.89076 1.88915 1.94785 1.94846 1.89698 1.89706 1.88322 1.91405 1.94834 1.92394 1.89128 1.89099 1.89401 0.31308 -1.78041 2.36639 -2.75334 1.43635 -0.70004 -3.08778 -0.01813 3.10359 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001394 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.111558e-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 1 1 1 2 2 2 4 4 4 6 6 6 9 10 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 28 28 28 29 29 29 33 33 33 37 37 37 2 5 10 3 11 12 5 9 28 7 8 9 10 19 20 14 18 19 15 21 16 22 17 23 18 24 25 20 27 21 42 26 41 29 33 37 30 31 32 34 35 36 38 39 40 1.4907 1.2925 1.3569 1.0963 1.1076 1.4067 1.3627 1.3827 1.4811 1.2118 1.2049 1.5093 1.3895 1.4436 1.4107 1.3941 1.3929 1.5139 1.3939 1.5058 1.3949 1.0927 1.3982 1.0923 1.3943 1.092 1.0928 1.5736 1.0995 1.5471 1.0973 1.1022 1.1005 1.5345 1.5305 1.5342 1.0972 1.0999 1.1003 1.0996 1.0979 1.0979 1.0999 1.097 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 5 1 1 1 3 3 11 5 5 9 1 7 7 8 4 4 6 1 1 9 2 14 14 18 13 13 15 14 14 16 15 15 17 16 16 18 13 13 17 10 10 10 13 13 20 12 12 12 19 19 21 14 14 14 20 20 26 4 4 4 29 29 33 28 28 28 30 30 31 28 28 28 34 34 35 28 28 28 38 38 39 1 1 1 2 2 2 2 2 2 4 4 4 5 6 6 6 9 9 9 10 10 10 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 28 28 28 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 5 10 10 3 11 12 11 12 12 9 28 28 4 8 9 9 6 10 10 9 19 19 20 18 19 19 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 13 20 27 20 27 27 19 21 42 21 42 42 20 26 41 26 41 41 29 33 37 33 37 37 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 130.6926 117.3358 111.8534 110.3214 110.6148 107.5204 108.4154 108.0822 111.8598 112.7364 119.6653 127.5945 104.9798 119.9326 117.408 122.6565 133.4333 101.7514 124.8079 108.664 121.3512 129.7043 116.4521 121.2869 111.1437 127.5637 120.0764 110.9982 128.9244 118.982 120.6184 120.3984 120.663 119.6901 119.6466 120.444 119.778 119.778 118.5474 120.3251 121.1272 112.8102 111.0967 107.5191 104.3356 110.9505 110.1496 113.999 112.5902 104.2307 105.2476 109.7222 111.1636 105.3818 110.6867 113.568 110.4647 109.9367 106.8433 108.9955 108.8472 109.0327 109.2046 111.529 109.1896 111.5932 109.6977 110.2294 108.3551 108.5523 108.3321 108.2403 111.6036 111.638 108.689 108.6935 107.9012 109.6681 111.6314 110.2331 108.3626 108.3454 108.5188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 10 2 10 2 2 5 5 1 3 11 9 28 5 5 28 28 5 5 5 9 9 9 7 7 8 8 4 4 6 6 1 1 1 9 9 9 2 2 2 18 18 19 19 14 14 19 19 14 14 14 18 18 18 13 13 21 21 13 13 13 15 15 15 14 14 22 22 15 15 23 23 16 16 24 24 10 10 10 13 13 13 27 27 27 12 12 12 19 19 19 42 42 42 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 4 4 4 29 29 29 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 10 10 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 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 5 5 10 10 10 10 12 12 12 5 5 9 9 9 9 28 28 28 28 28 28 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 19 19 15 15 15 15 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 3 11 12 3 11 12 4 4 9 19 9 19 20 20 20 1 1 6 10 6 10 29 33 37 29 33 37 4 10 4 10 1 19 1 19 13 20 27 13 20 27 19 21 42 15 21 15 21 17 25 17 25 10 20 27 10 20 27 16 22 16 22 20 26 41 20 26 41 17 23 17 23 18 24 18 24 13 25 13 25 12 21 42 12 21 42 12 21 42 14 26 41 14 26 41 14 26 41 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 17.9182 -102.0307 135.5634 -157.7615 82.2897 -40.1163 -176.9006 -1.0353 177.8042 -7.7212 1.3325 175.807 61.686 -179.2244 -59.9462 0.38 -178.9701 -178.6278 0.3825 0.6595 179.6698 118.2782 -0.7409 -119.7636 -60.9653 -179.9844 60.9929 177.0227 -1.7971 -2.3577 178.8225 -0.9782 -174.8427 178.1465 4.282 -81.9085 34.8456 155.4403 91.2818 -151.9642 -31.3694 -34.4985 85.3054 -154.1021 -0.1814 -179.8526 -179.3782 0.9506 0.028 -179.7766 179.0829 -0.7217 130.3158 9.6179 -108.9734 -48.8183 -169.5162 71.8925 0.2119 179.8209 179.8173 -0.5736 -11.3332 108.1054 -131.7205 169.0325 -71.5289 48.6452 -0.0947 179.7123 -179.7047 0.1024 -0.0576 179.9253 -179.8647 0.1182 0.0908 179.8938 -179.8921 -0.0892 -13.8787 -137.7401 102.574 107.9567 -15.9048 -135.5906 -132.9073 103.2312 -16.4546 -108.2023 132.2119 14.5437 16.5482 -103.0376 139.2942 135.2729 15.6871 -101.9811 61.1382 -178.7679 -59.561 179.9341 -59.972 59.2349 -59.2965 60.7974 -179.9958 -179.8972 -60.334 60.5134 61.2147 -179.2222 -58.3748 -60.9727 58.5905 179.4379 178.9574 -60.9344 59.7504 -60.6297 59.4785 -179.8367 60.1484 -179.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0368784202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.00169999999986 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.9165,1.4821,-.2571;-.226,2.8113,-.4256;-.8805,3.6021,-.0385;-2.3625,-.0469,-.0852;-2.1771,1.2562,-.4265;-.9736,-1.8847,1.2107;.1275,-2.0525,1.6772;-1.8475,-2.6865,1.4229;-1.21,-.6279,.4107;-.2556,.3569,.1586;-.0486,3.0087,-1.5013;.9873,2.8477,.2869;2.2019,-.553,.1379;3.4189,.1572,.1342;4.6105,-.4897,-.1667;4.581,-1.85,-.4858;3.3711,-2.5416,-.5169;2.1697,-1.8989,-.2028;1.1298,.4303,.5656;1.727,1.711,-.036;3.1825,1.6314,.4005;5.5543,.061,-.1747;5.5099,-2.3699,-.7302;3.3577,-3.5991,-.7886;1.2269,-2.4451,-.2244;3.2743,1.8816,1.4713;1.1537,.5068,1.6703;-3.7286,-.6175,-.1207;-3.6872,-1.9676,-.8467;-3.0427,-2.6892,-.331;-4.7026,-2.3868,-.8979;-3.3144,-1.8376,-1.8737;-4.6381,.336,-.9007;-5.6374,-.1177,-.9687;-4.727,1.311,-.4056;-4.2609,.5058,-1.9187;-4.2525,-.7629,1.3146;-5.2792,-1.1573,1.2993;-3.6267,-1.4461,1.9028;-4.2658,.2173,1.8142;3.8484,2.2937,-.1685;1.739,1.8835,1.0199; 0.000000 1.507320 0.000000 2.131589 1.097110 0.000000 2.111459 3.584659 3.938743 0.000000 1.291835 2.495017 2.708351 1.359724 0.000000 3.673267 5.028818 5.627999 2.643100 3.740856 0.000000 4.162270 5.310692 5.994525 3.650812 4.547953 1.207520 0.000000 4.589804 6.022655 6.528218 3.083368 4.367351 1.204846 2.089782 0.000000 2.232484 3.673646 4.266528 1.382652 2.277240 1.508489 2.328605 2.380965 0.000000 1.369505 2.523128 3.310687 2.159084 2.200716 2.578253 2.873704 3.659950 1.394381 0.000000 2.152128 1.107872 1.784382 4.086060 2.959175 5.670569 5.979026 6.649946 4.269514 3.135222 0.000000 2.405294 1.407592 2.040599 4.442814 3.613254 5.205214 5.165667 6.320944 4.113790 2.786613 2.072816 0.000000 3.744627 4.187040 5.176667 4.597839 4.771533 3.606679 2.986802 4.754033 3.423622 2.620653 4.520774 3.614160 0.000000 4.550206 4.543508 5.512052 5.789217 5.730411 4.962119 4.254093 6.122334 4.703173 3.680033 4.778000 3.629682 1.409097 0.000000 5.868888 5.861373 6.849150 6.987560 7.013345 5.918260 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2.408789 1.516629 2.619177 3.855076 4.276799 3.721996 2.383991 1.521668 0.000000 6.625534 6.406231 7.346134 7.918065 7.827286 6.951134 6.111168 8.055281 6.824430 5.826968 6.468495 5.369920 3.422443 2.159735 1.092685 2.166952 3.414199 3.911230 4.501166 4.170194 2.902202 0.000000 7.507364 7.735561 8.773910 8.233344 8.504749 6.785174 5.904817 7.672544 7.035164 6.439470 7.773075 6.979347 3.872672 3.391997 2.159089 1.092208 2.156347 3.414292 5.357755 5.607716 4.765086 2.493894 0.000000 6.661088 7.353152 8.389492 6.770102 7.371498 5.069171 4.348129 5.728667 5.579458 5.440916 7.468198 6.952468 3.387202 3.868519 3.409561 2.155871 1.092010 2.155298 4.799340 5.605653 5.366895 4.312561 2.479232 0.000000 4.474127 5.457213 6.406602 4.319108 5.032614 2.686221 2.231338 3.496273 3.105476 3.193083 5.744609 5.322802 2.159143 3.421339 3.908435 3.416517 2.166144 1.089744 2.983520 4.190297 4.564302 5.000906 4.313447 2.488058 0.000000 4.550814 4.088435 4.743688 6.157556 5.806100 5.683085 5.042012 6.863148 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6.453455 7.302746 7.100712 8.334111 7.387276 7.209441 8.240791 6.927147 7.322418 6.733916 7.831686 6.492020 6.402024 2.816441 0.000000 C16H21BN3O(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 0 261.00169999999986 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.4904,1.1473,-.6018;.5751,2.0433,-1.1349;.1349,2.8253,-1.7647;-2.2363,.0842,-.0925;-1.7096,.9643,-.9897;-1.4049,-1.231,2.0612;-.3972,-1.3841,2.7167;-2.4088,-1.8298,2.3532;-1.332,-.288,.8851;-.2066,.442,.5222;1.2987,1.4684,-1.7453;1.1946,2.6651,-.0356;2.0379,-.5662,.3959;3.2481,.0279,.0408;4.2256,-.7171,-.6168;3.9694,-2.0557,-.9139;2.7526,-2.645,-.5573;1.7748,-1.9024,.1034;1.1235,.4256,1.0829;1.8376,1.8141,.8875;3.2871,1.4709,.4696;5.1762,-.2596,-.9018;4.7254,-2.6489,-1.4331;2.5668,-3.6937,-.798;.8193,-2.3512,.3858;3.9755,1.606,1.3196;1.0284,.1961,2.154;-3.6363,-.3731,-.2495;-3.6445,-1.8927,-.4624;-3.214,-2.423,.3963;-4.678,-2.2419,-.6025;-3.066,-2.1541,-1.3611;-4.245,.3103,-1.4762;-5.2838,-.0345,-1.5823;-4.246,1.4032,-1.3712;-3.6957,.06,-2.3933;-4.4356,.025,.998;-5.4823,-.2934,.8843;-4.0292,-.4407,1.9044;-4.4182,1.1173,1.1286;3.6213,2.1567,-.3236;1.8196,2.3757,1.83; 0.6154035 0.2153218 0.1869765 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= 418 418 418 418 418 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= 418 418 418 418 418 MxSgAt= 42 MxSgA2= 42. 1 0.7573 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 H N N B H H C N H O C C C C C C C C C H H H H H H C C H H H C H H H C H H H H H 13 13 1 14 14 11 1 1 13 14 1 17 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.00790 -0.00004 -0.00006 0.08130 0.00878 0.04815 -0.00636 -0.00643 -0.01766 0.04936 -0.00029 -0.00007 0.00411 0.00025 0.00002 0.00033 0.00130 0.00967 -0.00322 0.00062 0.00005 0.00001 0.00004 0.00000 -0.00006 0.00005 0.00252 -0.00967 0.00332 -0.00012 -0.00025 -0.00016 0.00081 -0.00013 -0.00001 -0.00002 0.00558 -0.00021 -0.00020 -0.00022 0.00003 0.00026 -8.88403 -0.04170 -0.27269 26.26827 2.83634 69.06860 -28.44528 -28.72539 -19.85488 15.94980 -1.30829 0.04081 4.62253 0.28097 0.02399 0.36754 1.45713 10.86851 -3.62438 0.69322 0.05278 0.05935 0.19893 0.01514 -0.26321 0.22194 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42 6 6 1 7 7 5 1 1 6 7 1 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 1 1 0.002148481 -0.000573804 -0.000402779 -0.004686023 0.005579409 -0.007626350 -0.000742466 0.000181736 0.000780915 0.000282423 -0.000372693 0.000061228 0.000249388 0.000449778 0.000549966 -0.000077911 0.000003067 -0.000025932 0.000039869 0.000008244 0.000034185 0.000034405 -0.000001450 0.000033659 -0.000559648 0.000289320 0.000505587 -0.001543852 -0.002118676 0.001080080 0.002173502 -0.001457442 0.001158932 -0.052428518 0.061004145 -0.032347917 0.001645160 0.001439776 0.002492375 -0.003027072 -0.000590182 0.001708471 0.000307477 0.001861371 0.001464065 -0.000748540 -0.000481259 -0.000354804 0.000727759 0.000547029 -0.000257915 -0.000945400 0.000674932 0.001102475 -0.017035265 -0.017063907 -0.019222299 0.013288982 -0.020935010 0.024560189 0.031336462 0.005160326 -0.030019418 -0.000092550 -0.000095067 0.000083034 -0.000022271 0.000184349 -0.000086259 -0.000078139 0.000070774 -0.000049654 0.000081748 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-885.735473799154 -0.000000000802 -885.735473799286 -0.000000000133 -885.735473799310 -0.000000000024 -885.735473799 7 0.7575 8.761399109411e+02 -5.491417349716e+03 2.009989323528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572500618 LenY= 1572323777 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. 0.7575 (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 H N N B H H C N H O C C C C C C C C C H H H H H H C C H H H C H H H C H H H H H 13 13 1 14 14 11 1 1 13 14 1 17 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.01083 -0.00005 -0.00024 0.07861 0.01277 0.04876 -0.00659 -0.00666 -0.02255 0.04771 -0.00033 -0.00184 0.00889 0.00051 -0.00021 0.00051 0.00098 0.00682 -0.00638 0.00202 -0.00027 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00097 -0.00964 0.00464 -0.00017 -0.00023 -0.00020 0.00010 -0.00013 0.00001 -0.00000 0.00460 -0.00022 -0.00017 -0.00019 0.00005 -0.00005 -12.17703 -0.05873 -1.09334 25.39955 4.12600 69.93599 -29.46377 -29.74990 -25.35385 15.41450 -1.48964 1.11450 9.99561 0.57104 -0.23523 0.56869 1.10450 7.66522 -7.17473 2.27121 -0.30031 0.21758 -0.02357 0.03494 0.07335 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2.53723 2.55999 2.57419 2.59816 2.62393 2.62806 2.63880 2.65772 2.67826 2.69182 2.69887 2.70928 2.71719 2.72638 2.72961 2.73784 2.77173 2.78211 2.80413 2.81288 2.83215 2.83736 2.84097 2.88945 2.89417 2.90787 2.91586 2.93211 2.94609 2.95453 2.96246 2.97385 2.98950 2.99867 3.01626 3.02689 3.03755 3.04702 3.05283 3.05845 3.07689 3.11526 3.12156 3.14814 3.16439 3.17542 3.18436 3.20461 3.28200 3.29269 3.33145 3.42993 3.45935 3.47354 3.59143 3.63130 3.69275 2-A. 7.82939432e-01 2.94573416e-01 -7.83631826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9900 0.7487 -1.9918 2.9134 -112.0230 -127.4434 -130.6104 1.4475 1.9079 5.9925 11.3359 -4.0845 -7.2515 1.4475 1.9079 5.9925 2.7239 1.3034 -28.5321 10.5763 6.0540 -20.4344 18.1016 27.5245 -21.4247 2.2157 -5601.2328 -1721.7917 -916.5122 51.8116 -29.9078 -58.9116 40.4767 61.3045 46.8672 -1259.1200 -1162.5692 -429.1064 70.1651 -6.2636 7.4484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -885.7354738 0.757518 0. 0.750037 7.297E-9 5.611E-6 8.1774075,-4.4089792,-3.7684283,2.1923937,0.8760737,4.6744024 C01 [X(C16H21B1N3O1)] 0.7207187 0.5079448 -0.7323954 -0.000020337 -0.000005496 -0.000002099 0.000011918 -0.000000446 0.000009362 0.000003075 0.000001437 0.000003595 0.000017858 -0.000000438 0.000001375 -0.000007660 0.000009574 -0.000015204 0.000000139 -0.000003800 -0.000006016 0.000000876 0.000000320 0.000001729 -0.000003435 0.000001383 0.000001253 0.000003022 -0.000007465 0.000001419 -0.000009099 -0.000001368 0.000028505 0.000000825 0.000001685 -0.000002781 -0.000009209 -0.000000912 -0.000009832 -0.000001755 -0.000002893 -0.000001247 0.000000408 -0.000002780 -0.000003025 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AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.6335,1.192,-.3169;.3208,2.2716,-.6987;-.2154,3.1062,-1.1655;-2.2499,-.115,.025;-1.8439,.9606,-.7065;-1.2151,-1.7067,1.8839;-.173,-1.8735,2.4794;-2.1458,-2.4459,2.0819;-1.2773,-.5647,.8991;-.2411,.3278,.6529;1.0716,1.8917,-1.4188;.9204,2.7442,.4828;2.0824,-.4109,.2979;3.2162,.3558,.0328;4.234,-.1567,-.77;4.0946,-1.4387,-1.3019;2.9538,-2.2016,-1.0342;1.9361,-1.6921,-.2287;1.1052,.3441,1.1737;1.6764,1.8096,1.2211;3.1347,1.6944,.7176;5.1251,.4376,-.9859;4.8829,-1.8498,-1.9364;2.8592,-3.2031,-1.4591;1.0391,-2.2779,-.0137;3.8394,1.7425,1.5637;1.0736,-.083,2.1863;-3.6052,-.6746,-.1843;-3.4773,-2.124,-.6715;-2.9658,-2.7545,.0665;-4.4777,-2.5441,-.8519;-2.9117,-2.1599,-1.6147;-4.3227,.1541,-1.2523;-5.3274,-.2683,-1.3983;-4.4234,1.2045,-.949;-3.7879,.1295,-2.2108;-4.39,-.59,1.1313;-5.4053,-.986,.9828;-3.9067,-1.1682,1.9285;-4.4713,.4571,1.4592;3.3716,2.5418,.0568;1.6414,2.1875,2.2507; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 120 C1[X(C16H21BN3O)] 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 0 261.00169999999986 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.6335,1.192,-.3169;.3208,2.2716,-.6987;-.2154,3.1062,-1.1655;-2.2499,-.115,.025;-1.8439,.9606,-.7065;-1.2151,-1.7067,1.8839;-.173,-1.8735,2.4794;-2.1458,-2.4459,2.0819;-1.2773,-.5647,.8991;-.2411,.3278,.6529;1.0716,1.8917,-1.4188;.9204,2.7442,.4828;2.0824,-.4109,.2979;3.2162,.3558,.0328;4.234,-.1567,-.77;4.0946,-1.4387,-1.3019;2.9538,-2.2016,-1.0342;1.9361,-1.6921,-.2287;1.1052,.3441,1.1737;1.6764,1.8096,1.2211;3.1347,1.6944,.7176;5.1251,.4376,-.9859;4.8829,-1.8498,-1.9364;2.8592,-3.2031,-1.4591;1.0391,-2.2779,-.0137;3.8394,1.7425,1.5637;1.0736,-.083,2.1863;-3.6052,-.6746,-.1843;-3.4773,-2.124,-.6715;-2.9658,-2.7545,.0665;-4.4777,-2.5441,-.8519;-2.9117,-2.1599,-1.6147;-4.3227,.1541,-1.2523;-5.3274,-.2683,-1.3983;-4.4234,1.2045,-.949;-3.7879,.1295,-2.2108;-4.39,-.59,1.1313;-5.4053,-.986,.9828;-3.9067,-1.1682,1.9285;-4.4713,.4571,1.4592;3.3716,2.5419,.0568;1.6414,2.1875,2.2507; 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 1 14 14 11 1 1 12 14 1 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 2 2 3 1 1 0 2 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e9_rad.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 1 1 1 2 2 2 4 4 4 6 6 6 9 10 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 28 28 28 29 29 29 33 33 33 37 37 37 2 5 10 3 11 12 5 9 28 7 8 9 10 19 20 14 18 19 15 21 16 22 17 23 18 24 25 20 27 21 42 26 41 29 33 37 30 31 32 34 35 36 38 39 40 1.4907 1.2925 1.3569 1.0963 1.1076 1.4067 1.3627 1.3827 1.4811 1.2118 1.2049 1.5093 1.3895 1.4436 1.4107 1.3941 1.3929 1.5139 1.3939 1.5058 1.3949 1.0927 1.3982 1.0923 1.3943 1.092 1.0928 1.5736 1.0995 1.5471 1.0973 1.1022 1.1005 1.5345 1.5305 1.5342 1.0972 1.0999 1.1003 1.0996 1.0979 1.0979 1.0999 1.097 1.1002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 3 3 11 5 5 9 1 7 7 8 4 4 6 1 1 9 2 14 14 18 13 13 15 14 14 16 15 15 17 16 16 18 13 13 17 10 10 10 13 13 20 12 12 12 19 19 21 14 14 14 20 20 26 4 4 4 29 29 33 28 28 28 30 30 31 28 28 28 34 34 35 28 28 28 38 38 39 1 1 1 2 2 2 2 2 2 4 4 4 5 6 6 6 9 9 9 10 10 10 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 28 28 28 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 5 10 10 3 11 12 11 12 12 9 28 28 4 8 9 9 6 10 10 9 19 19 20 18 19 19 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 13 20 27 20 27 27 19 21 42 21 42 42 20 26 41 26 41 41 29 33 37 33 37 37 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 130.6926 117.3358 111.8534 110.3214 110.6148 107.5204 108.4154 108.0822 111.8598 112.7364 119.6653 127.5945 104.9798 119.9326 117.408 122.6565 133.4333 101.7514 124.8079 108.664 121.3512 129.7043 116.4521 121.2869 111.1437 127.5637 120.0764 110.9982 128.9244 118.982 120.6184 120.3984 120.663 119.6901 119.6466 120.444 119.778 119.778 118.5474 120.3251 121.1272 112.8102 111.0967 107.5191 104.3356 110.9505 110.1496 113.999 112.5902 104.2307 105.2476 109.7222 111.1636 105.3818 110.6867 113.568 110.4647 109.9367 106.8433 108.9955 108.8472 109.0327 109.2046 111.529 109.1896 111.5932 109.6977 110.2294 108.3551 108.5523 108.3321 108.2403 111.6036 111.638 108.689 108.6935 107.9012 109.6681 111.6314 110.2331 108.3626 108.3454 108.5188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 10 2 10 2 2 5 5 1 3 11 9 28 5 5 28 28 5 5 5 9 9 9 7 7 8 8 4 4 6 6 1 1 1 9 9 9 2 2 2 18 18 19 19 14 14 19 19 14 14 14 18 18 18 13 13 21 21 13 13 13 15 15 15 14 14 22 22 15 15 23 23 16 16 24 24 10 10 10 13 13 13 27 27 27 12 12 12 19 19 19 42 42 42 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 4 4 4 29 29 29 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 10 10 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 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 5 5 10 10 10 10 12 12 12 5 5 9 9 9 9 28 28 28 28 28 28 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 19 19 15 15 15 15 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 3 11 12 3 11 12 4 4 9 19 9 19 20 20 20 1 1 6 10 6 10 29 33 37 29 33 37 4 10 4 10 1 19 1 19 13 20 27 13 20 27 19 21 42 15 21 15 21 17 25 17 25 10 20 27 10 20 27 16 22 16 22 20 26 41 20 26 41 17 23 17 23 18 24 18 24 13 25 13 25 12 21 42 12 21 42 12 21 42 14 26 41 14 26 41 14 26 41 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 17.9182 -102.0307 135.5634 -157.7615 82.2897 -40.1163 -176.9006 -1.0353 177.8042 -7.7212 1.3325 175.807 61.686 -179.2244 -59.9462 0.38 -178.9701 -178.6278 0.3825 0.6595 179.6698 118.2782 -0.7409 -119.7636 -60.9653 -179.9844 60.9929 177.0227 -1.7971 -2.3577 178.8225 -0.9782 -174.8427 178.1465 4.282 -81.9085 34.8456 155.4403 91.2818 -151.9642 -31.3694 -34.4985 85.3054 -154.1021 -0.1814 -179.8526 -179.3782 0.9506 0.028 -179.7766 179.0829 -0.7217 130.3158 9.6179 -108.9734 -48.8183 -169.5162 71.8925 0.2119 179.8209 179.8173 -0.5736 -11.3332 108.1054 -131.7205 169.0325 -71.5289 48.6452 -0.0947 179.7123 -179.7047 0.1024 -0.0576 179.9253 -179.8647 0.1182 0.0908 179.8938 -179.8921 -0.0892 -13.8787 -137.7401 102.574 107.9567 -15.9048 -135.5906 -132.9073 103.2312 -16.4546 -108.2023 132.2119 14.5437 16.5482 -103.0376 139.2942 135.2729 15.6871 -101.9811 61.1382 -178.7679 -59.561 179.9341 -59.972 59.2349 -59.2965 60.7974 -179.9958 -179.8972 -60.334 60.5134 61.2147 -179.2222 -58.3748 -60.9727 58.5905 179.4379 178.9574 -60.9344 59.7504 -60.6297 59.4785 -179.8367 60.1484 -179.7434 -59.0586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00207 0.00320 0.00382 0.00401 0.00610 0.00632 0.00703 0.01012 0.01036 0.01166 0.01497 0.01712 0.01832 0.02046 0.02270 0.02291 0.02555 0.02593 0.02956 0.03024 0.03166 0.03488 0.03688 0.04194 0.04320 0.04335 0.04404 0.04477 0.04525 0.04572 0.04666 0.04690 0.04857 0.04912 0.05040 0.05785 0.05900 0.05979 0.06050 0.06902 0.06948 0.07576 0.08310 0.08657 0.09649 0.10100 0.10330 0.11004 0.11329 0.11624 0.12138 0.12206 0.12226 0.12236 0.12768 0.13006 0.13581 0.14320 0.14825 0.15117 0.15260 0.15855 0.16755 0.17797 0.18511 0.18817 0.19034 0.19350 0.19433 0.20059 0.21028 0.22285 0.22779 0.23560 0.23912 0.24209 0.25452 0.27676 0.28367 0.28668 0.28853 0.29243 0.29777 0.30715 0.30893 0.31769 0.32709 0.32980 0.33754 0.33901 0.34386 0.34450 0.34511 0.34569 0.34608 0.34622 0.34750 0.34921 0.35090 0.35250 0.35298 0.35499 0.36157 0.36204 0.36306 0.36377 0.36573 0.37025 0.38574 0.40151 0.40523 0.43256 0.45987 0.47691 0.47805 0.49612 0.50014 0.52657 0.63563 Angle between quadratic step and forces= 78.46 degrees. 1 2 0.00073773 0.00000021 0.00000010 0.00000002 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 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 2.81699 2.44243 2.56425 2.07178 2.09297 2.65831 2.57508 2.61300 2.79890 2.29001 2.27695 2.85210 2.62585 2.72800 2.66575 2.63455 2.63219 2.86086 2.63413 2.84556 2.63600 2.06488 2.64226 2.06412 2.63493 2.06353 2.06503 2.97361 2.07775 2.92356 2.07365 2.08286 2.07959 2.89974 2.89216 2.89930 2.07335 2.07846 2.07934 2.07803 2.07470 2.07465 2.07848 2.07307 2.07907 2.28102 2.04790 1.95221 1.92547 1.93059 1.87658 1.89221 1.88639 1.95232 1.96762 2.08855 2.22694 1.83224 2.09322 2.04916 2.14076 2.32885 1.77590 2.17831 1.89654 2.11798 2.26377 2.03247 2.11686 1.93982 2.22641 2.09573 1.93728 2.25016 2.07663 2.10519 2.10135 2.10597 2.08899 2.08823 2.10214 2.09052 2.09052 2.06904 2.10007 2.11407 1.96891 1.93900 1.87656 1.82100 1.93645 1.92247 1.98966 1.96507 1.81917 1.83692 1.91501 1.94017 1.83926 1.93185 1.98214 1.92797 1.91876 1.86477 1.90233 1.89974 1.90298 1.90598 1.94655 1.90572 1.94767 1.91459 1.92387 1.89115 1.89459 1.89075 1.88915 1.94785 1.94845 1.89698 1.89706 1.88323 1.91407 1.94833 1.92393 1.89128 1.89098 1.89401 0.31273 -1.78077 2.36603 -2.75346 1.43623 -0.70016 -3.08750 -0.01807 3.10327 -0.13476 0.02326 3.06841 1.07662 -3.12806 -1.04626 0.00663 -3.12362 -3.11764 0.00668 0.01151 3.13583 2.06434 -0.01293 -2.09027 -1.06405 -3.14132 1.06453 3.08963 -0.03137 -0.04115 3.12104 -0.01707 -3.05158 3.10924 0.07473 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-0.24178 -2.40359 1.79067 1.88460 -0.27722 -2.36614 -2.31919 1.80218 -0.28674 -1.88886 2.30710 0.25347 0.28846 -1.79876 2.43080 2.36061 0.27339 -1.78024 1.06701 -3.12015 -1.03959 3.14038 -1.04677 1.03378 -1.03490 1.06113 -3.14150 -3.13980 -1.05304 1.05615 1.06842 -3.12800 -1.01882 -1.06420 1.02257 3.13175 3.12336 -1.06354 1.04281 -1.05830 1.03798 -3.13885 1.04975 -3.13715 -1.03080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.002553 0.000738 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.637804e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 420 A 399 A 399 672 420 76 75 1719.5910316037 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 -0.0383901564 0.000000 1.490689 0.000000 2.135239 1.096338 0.000000 2.106625 3.581681 3.991607 0.000000 1.292479 2.530821 2.732498 1.362676 0.000000 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5.718394 7.169845 5.870747 5.073459 4.499258 5.545878 2.768522 2.402717 1.394912 0.000000 4.990000 5.201467 6.183393 5.705638 5.755472 5.112792 4.714937 5.981289 4.931509 4.410416 4.521674 5.558486 2.395960 2.783443 2.426968 1.398224 0.000000 3.863733 4.305918 5.341351 4.480378 4.642575 3.793907 3.437382 4.750687 3.587345 3.097948 3.873856 4.606308 1.392894 2.429142 2.816122 2.423828 1.394345 0.000000 2.442049 2.799340 3.852896 3.575833 3.551385 3.177088 2.873463 4.379243 2.564698 1.443598 3.019424 2.504334 1.513900 2.399612 3.717268 4.271217 3.843551 2.608286 0.000000 2.842941 2.395138 3.309973 4.533230 4.102318 4.600423 4.309166 5.784361 3.803313 2.489050 2.709519 1.410652 2.438786 2.428325 3.791075 4.771225 4.775772 3.798819 1.573565 0.000000 3.939779 3.202676 4.094218 5.722513 5.230037 5.643395 5.174426 6.847352 4.960051 3.642500 2.976464 2.461721 2.390734 1.505806 2.616871 3.849140 4.275537 3.714848 2.479925 1.547080 0.000000 5.846252 5.150502 5.972865 7.464458 6.994248 7.282350 6.739474 8.401916 6.749020 5.611989 4.328090 5.015659 3.409766 2.165292 1.092689 2.163856 3.417931 3.908798 4.564271 4.318255 2.905763 0.000000 6.504348 6.271463 7.151905 7.598251 7.393357 7.197315 6.712872 8.118156 6.902178 6.140204 5.365876 6.531359 3.860784 3.394164 2.155972 1.092287 2.158481 3.409501 5.362565 5.800266 4.760407 2.488851 0.000000 5.728893 6.082272 7.024717 6.151509 6.326287 5.478581 5.145276 6.177493 5.443590 5.151618 5.399403 6.549767 3.389200 3.875378 3.412504 2.159629 1.091971 2.156144 4.752928 5.805956 5.366452 4.314260 2.480842 0.000000 3.863865 4.656532 5.647031 3.936554 4.390824 3.001430 2.801507 3.816135 3.022223 2.978701 4.400084 5.047947 2.161326 3.417366 3.908836 3.420531 2.171093 1.092765 2.879081 4.317218 4.550312 5.001515 4.319175 2.501588 0.000000 4.883310 4.216544 5.074461 6.549607 6.169747 6.127567 5.478441 7.323468 5.652054 4.413804 4.071639 3.269891 3.053889 2.157522 3.034619 4.289109 4.805111 4.316410 3.095727 2.191045 1.102201 3.139507 5.122911 5.878460 5.147178 0.000000 3.287189 3.799251 4.802838 3.964512 4.239011 2.822343 2.201305 3.994766 2.723169 2.061178 4.110500 3.304299 2.165900 3.069358 4.328223 4.809556 4.288991 3.027433 1.099496 2.208384 3.092628 5.171975 5.884669 5.119745 3.107828 3.371927 0.000000 3.511752 4.935392 5.171818 1.481112 2.459350 3.324887 4.506948 3.225352 2.569922 3.608652 5.475623 5.710877 5.714061 6.902185 7.878030 7.817887 6.787833 5.634082 5.006900 6.003392 7.200756 8.837287 8.746356 7.057361 4.916142 8.019930 5.278256 0.000000 4.382820 5.809349 6.183827 2.455163 3.490565 3.438318 4.572735 3.075368 3.120619 4.270655 6.113740 6.661265 5.897916 7.172823 7.958924 7.628990 6.441868 5.448674 5.522305 6.753959 7.760716 8.981278 8.459858 6.475830 4.566643 8.572096 5.748339 1.534476 0.000000 4.600122 6.053851 6.590158 2.735108 3.956983 2.732362 3.794483 2.197600 2.887772 4.155476 6.331986 6.746215 5.570488 6.920428 7.699684 7.311176 6.046448 5.024409 5.234496 6.611614 7.578398 8.761297 8.150625 6.038164 4.033924 8.293070 5.286453 2.190333 1.097169 0.000000 5.387241 6.800031 7.084598 3.410634 4.386408 4.339394 5.484327 3.748941 4.150448 5.334848 7.126920 7.673804 6.993402 8.269739 9.033259 8.655003 7.441672 6.500099 6.604024 7.818204 8.853043 10.055994 9.448794 7.391431 5.586422 9.663544 6.789983 2.168423 1.099873 1.781438 0.000000 4.255547 5.561183 5.933288 2.703333 3.420866 3.914574 4.933992 3.785888 3.396278 4.296792 5.685162 6.567719 5.626575 6.826025 7.469081 7.050295 5.894359 5.063701 5.493658 6.696932 7.540158 8.469554 7.807446 5.866514 4.264460 8.420709 5.885839 2.175550 1.100338 1.784026 1.783748 0.000000 3.944893 5.133447 5.058854 2.449607 2.663161 4.791182 5.937786 4.755638 3.797276 4.507676 5.669715 6.099953 6.614206 7.650323 8.575866 8.566813 7.651456 6.605190 5.948370 6.696780 7.865449 9.455814 9.446004 7.930512 6.016405 8.779103 6.403103 1.530467 2.498392 3.469920 2.732176 2.734384 0.000000 5.033347 6.232413 6.129763 3.394197 3.758092 5.454619 6.646934 5.193910 4.665719 5.516620 6.753801 7.186748 7.602820 8.685117 9.582638 9.494907 8.511701 7.493563 6.954728 7.760911 8.940703 10.484448 10.346080 8.696950 6.818164 9.841106 7.338677 2.145952 2.719321 3.728789 2.489937 3.075779 1.099649 0.000000 3.842205 4.869135 4.622801 2.722812 2.602229 5.176141 6.268440 5.262939 4.054933 4.563502 5.557704 5.742546 6.818283 7.749021 8.765494 8.925600 8.125969 7.025038 5.984168 6.502445 7.755083 9.579290 9.844308 8.527724 6.545174 8.653104 6.457818 2.187459 3.471418 4.339201 3.750198 3.747947 1.097885 1.785577 0.000000 3.829629 4.874085 4.766159 2.724743 2.594728 5.172750 6.251241 5.268442 4.056613 4.562866 5.229522 6.021688 6.406743 7.358190 8.155251 8.088219 7.229757 6.325414 5.953390 6.667750 7.677677 9.002073 8.898102 7.473625 5.824280 8.661678 6.558463 2.187866 2.746677 3.765527 3.077427 2.522778 1.097857 1.785604 1.775279 0.000000 4.402733 5.807731 6.030305 2.455543 3.502047 3.448693 4.609591 3.063463 3.121460 4.276054 6.518565 6.303834 6.528323 7.743145 8.841735 8.867343 7.824272 6.563866 5.574198 6.524349 7.874688 9.801884 9.848132 8.129555 5.799579 8.564518 5.587564 1.534246 2.537011 2.801284 2.785534 3.491466 2.497973 2.716835 2.747465 3.471289 0.000000 5.403983 6.799138 6.949578 3.410685 4.396176 4.346183 5.514073 3.736860 4.150295 5.338911 7.483317 7.360691 7.540952 8.776907 9.832409 9.781276 8.684562 7.474154 6.647741 7.617257 8.954698 10.807086 10.729208 8.898338 6.647712 9.656467 6.651311 2.167850 2.783673 3.149318 2.579527 3.787175 2.732701 2.488137 3.081232 3.749573 1.099883 0.000000 4.618010 6.050340 6.439660 2.734483 3.966096 2.745275 3.839473 2.181025 2.887487 4.159529 6.734345 6.379525 6.253128 7.526769 8.635728 8.633033 7.544029 6.250311 5.289232 6.366984 7.696871 9.625308 9.625969 7.835394 5.428069 8.282966 5.103651 2.190493 2.803159 2.620734 3.154240 3.811437 3.469733 3.727711 3.765119 4.339552 1.097021 1.781411 0.000000 4.292224 5.559992 5.658590 2.705354 3.441926 3.932524 4.994781 3.771343 3.399882 4.308281 6.408229 5.937603 6.712147 7.819391 9.007105 9.197402 8.271536 6.965826 5.584925 6.299184 7.741561 9.903056 10.215348 8.697653 6.325620 8.410172 5.618344 2.175287 3.491413 3.810517 3.787886 4.327756 2.732447 3.069965 2.521937 3.747448 1.100196 1.783791 1.783416 0.000000 4.242920 3.154508 3.831308 6.217771 5.503137 6.513505 6.158634 7.708414 5.654396 4.278895 2.808851 2.496082 3.230916 2.191718 2.951179 4.267709 4.885182 4.479731 3.348717 2.183014 1.100472 2.930877 5.054076 5.963585 5.354940 1.768840 4.087247 7.686239 8.319153 8.259137 9.396994 8.023706 8.161884 9.256687 7.972502 7.887926 8.438323 9.504587 8.381000 8.235508 0.000000 3.571937 3.232660 3.995279 5.039586 4.732656 4.843408 4.453794 5.986612 4.233257 3.091192 3.725238 1.988748 3.280161 3.279373 4.619691 5.638107 5.637141 4.613617 2.201279 1.097327 2.196224 5.066986 6.658770 6.656099 5.042822 2.345474 2.341341 6.453455 7.302746 7.100712 8.334111 7.387276 7.209441 8.240791 6.927147 7.322418 6.733916 7.831686 6.492020 6.402024 2.816441 0.000000 C16H21BN3O(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 0 261.00169999999986 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.4904,1.1473,-.6018;.5751,2.0433,-1.1349;.1349,2.8253,-1.7647;-2.2363,.0842,-.0925;-1.7096,.9643,-.9897;-1.4049,-1.231,2.0612;-.3972,-1.3841,2.7167;-2.4088,-1.8298,2.3532;-1.332,-.288,.8851;-.2066,.442,.5222;1.2987,1.4684,-1.7453;1.1946,2.6651,-.0356;2.0379,-.5662,.3959;3.2481,.0279,.0408;4.2256,-.7171,-.6168;3.9694,-2.0557,-.9139;2.7526,-2.645,-.5573;1.7748,-1.9024,.1034;1.1235,.4256,1.0829;1.8376,1.8141,.8875;3.2871,1.4709,.4696;5.1762,-.2596,-.9018;4.7254,-2.6489,-1.4331;2.5668,-3.6937,-.798;.8193,-2.3512,.3858;3.9755,1.606,1.3196;1.0284,.1961,2.154;-3.6363,-.3731,-.2495;-3.6445,-1.8927,-.4624;-3.214,-2.423,.3963;-4.678,-2.2419,-.6025;-3.066,-2.1541,-1.3611;-4.245,.3103,-1.4762;-5.2838,-.0345,-1.5823;-4.246,1.4032,-1.3712;-3.6957,.06,-2.3933;-4.4356,.025,.998;-5.4823,-.2934,.8843;-4.0292,-.4407,1.9044;-4.4182,1.1173,1.1286;3.6213,2.1567,-.3236;1.8196,2.3757,1.83; 0.6154035 0.2153218 0.1869765 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= 418 418 418 418 418 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -885.735473799330 -885.735473799 1 0.7575 8.761399096663e+02 -5.491417347760e+03 2.009989322847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572500618 LenY= 1572323777 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. 0.7575 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. 12678 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= 4.88D-14 1.00D-09 XBig12= 1.98D+02 3.77D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.88D-14 1.00D-09 XBig12= 1.92D+01 8.49D-01. 126 vectors produced by pass 2 Test12= 4.88D-14 1.00D-09 XBig12= 6.35D-01 1.22D-01. 126 vectors produced by pass 3 Test12= 4.88D-14 1.00D-09 XBig12= 1.03D-02 1.38D-02. 126 vectors produced by pass 4 Test12= 4.88D-14 1.00D-09 XBig12= 1.02D-04 1.04D-03. 126 vectors produced by pass 5 Test12= 4.88D-14 1.00D-09 XBig12= 8.59D-07 6.84D-05. 124 vectors produced by pass 6 Test12= 4.88D-14 1.00D-09 XBig12= 9.01D-09 7.71D-06. 70 vectors produced by pass 7 Test12= 4.88D-14 1.00D-09 XBig12= 8.35D-11 7.52D-07. 6 vectors produced by pass 8 Test12= 4.88D-14 1.00D-09 XBig12= 7.19D-13 5.41D-08. 3 vectors produced by pass 9 Test12= 4.88D-14 1.00D-09 XBig12= 6.92D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 959 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.367 7.681 194.944 -11.609 -6.381 167.928 237.043 12.350 225.041 -10.001 -6.430 199.976 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 H N N B H H C N H O C C C C C C C C C H H H H H H C C H H H C H H H C H H H H H 13 13 1 14 14 11 1 1 13 14 1 17 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.01083 -0.00005 -0.00024 0.07861 0.01277 0.04876 -0.00659 -0.00666 -0.02255 0.04771 -0.00033 -0.00184 0.00889 0.00051 -0.00021 0.00051 0.00098 0.00682 -0.00638 0.00202 -0.00027 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00097 -0.00964 0.00464 -0.00017 -0.00023 -0.00020 0.00010 -0.00013 0.00001 -0.00000 0.00460 -0.00022 -0.00017 -0.00019 0.00005 -0.00005 -12.17693 -0.05875 -1.09333 25.39963 4.12594 69.93579 -29.46368 -29.74981 -25.35363 15.41450 -1.48962 1.11450 9.99555 0.57110 -0.23530 0.56876 1.10443 7.66530 -7.17471 2.27120 -0.30031 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80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1416 36.7756 53.3702 88.2989 106.8492 146.5541 175.4317 192.4536 215.5558 235.0008 255.5468 273.8921 285.2394 299.2733 320.7294 327.6891 337.8921 371.0357 394.0370 411.6854 417.9510 436.6207 447.3061 467.8420 492.7229 504.0760 526.0225 568.9254 598.0126 609.2046 621.7924 649.0122 665.0863 719.9147 740.0679 748.6271 770.5806 773.3926 797.7321 831.6399 846.1819 848.5363 868.7034 890.7053 919.9949 943.2001 944.1837 947.9907 960.5479 968.2653 999.1607 1028.0020 1036.0220 1039.6146 1053.6869 1054.8244 1057.9297 1061.9778 1117.2608 1125.2765 1152.1153 1177.0268 1194.7778 1202.0710 1212.8966 1225.0352 1239.7481 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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) 0 2-A -885.7354738 0.757518 0. 0.750037 3.806E-9 5.611E-6 0.3548121 0.3728942 -885.3625796 -885.3616355 -885.4269562 8.1774215,-4.4089849,-3.7684366,2.1923884,0.8760732,4.6744017 C01 [X(C16H21B1N3O1)] 0.7207182 0.5079438 -0.7323979 0.4712792 0.1054455 0.019045 -0.2674562 0.2691071 -0.1943713 0.4706915 -0.0287074 0.1777182 0.504444 0.1101661 0.0824996 0.1938841 0.3795656 0.0928461 0.1762649 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Gaussian 16 9-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C16H21BN3O)] 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 0 261.00169999999986 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.6335,1.192,-.3169;.3208,2.2716,-.6987;-.2154,3.1062,-1.1655;-2.2499,-.115,.025;-1.8439,.9606,-.7065;-1.2151,-1.7067,1.8839;-.173,-1.8735,2.4794;-2.1458,-2.4459,2.0819;-1.2773,-.5647,.8991;-.2411,.3278,.6529;1.0716,1.8917,-1.4188;.9204,2.7442,.4828;2.0824,-.4109,.2979;3.2162,.3558,.0328;4.234,-.1567,-.77;4.0946,-1.4387,-1.3019;2.9538,-2.2016,-1.0342;1.9361,-1.6921,-.2287;1.1052,.3441,1.1737;1.6764,1.8096,1.2211;3.1347,1.6944,.7176;5.1251,.4376,-.9859;4.8829,-1.8498,-1.9364;2.8592,-3.2031,-1.4591;1.0391,-2.2779,-.0137;3.8394,1.7425,1.5637;1.0736,-.083,2.1863;-3.6052,-.6746,-.1843;-3.4773,-2.124,-.6715;-2.9658,-2.7545,.0665;-4.4777,-2.5441,-.8519;-2.9117,-2.1599,-1.6147;-4.3227,.1541,-1.2523;-5.3274,-.2683,-1.3983;-4.4234,1.2045,-.949;-3.7879,.1295,-2.2108;-4.39,-.59,1.1313;-5.4053,-.986,.9828;-3.9067,-1.1682,1.9285;-4.4713,.4571,1.4592;3.3716,2.5419,.0568;1.6414,2.1875,2.2507; chk=e9_rad.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 1 14 14 11 1 1 12 14 1 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 2 2 3 1 1 0 2 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e9_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1071 A 945 A 945 1428 1071 76 75 1719.5910316037 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 -0.0383901564 0.000000 1.490689 0.000000 2.135239 1.096338 0.000000 2.106625 3.581681 3.991607 0.000000 1.292479 2.530821 2.732498 1.362676 0.000000 3.685626 4.985553 5.784637 2.656955 3.770915 0.000000 4.174789 5.246607 6.171328 3.664677 4.579790 1.211819 0.000000 4.612510 6.005904 6.715494 3.110377 4.412525 1.204908 2.092239 0.000000 2.231348 3.626517 4.343458 1.382740 2.285898 1.509265 2.330282 2.385842 0.000000 1.356942 2.433349 3.320690 2.150679 2.194869 2.569621 2.861232 3.655543 1.389538 0.000000 2.147420 1.107550 1.787679 4.140551 3.142455 5.393077 5.560788 6.435943 4.113877 2.908800 0.000000 2.337430 1.406718 2.034251 4.293681 3.498220 5.131626 5.148337 6.236639 3.994007 2.686483 2.089434 0.000000 3.213017 3.360444 4.448800 4.350939 4.278562 3.881739 3.461950 5.020073 3.416547 2.463815 3.044796 3.367326 0.000000 3.955006 3.548124 4.558198 5.486349 5.149538 5.226557 4.737362 6.387412 4.667938 3.512620 3.010897 3.343293 1.394142 0.000000 5.071161 4.605944 5.531727 6.532542 6.180076 6.256069 5.738306 7.353577 5.772934 4.720789 3.823218 4.578659 2.415461 1.393921 0.000000 5.499618 5.326527 6.265068 6.615521 6.432520 6.197921 5.718394 7.169845 5.870747 5.073459 4.499258 5.545878 2.768522 2.402717 1.394912 0.000000 4.990000 5.201467 6.183393 5.705638 5.755472 5.112792 4.714937 5.981289 4.931509 4.410416 4.521674 5.558486 2.395960 2.783443 2.426968 1.398224 0.000000 3.863733 4.305918 5.341351 4.480378 4.642575 3.793907 3.437382 4.750687 3.587345 3.097948 3.873856 4.606308 1.392894 2.429142 2.816122 2.423828 1.394345 0.000000 2.442049 2.799340 3.852896 3.575833 3.551385 3.177088 2.873463 4.379243 2.564698 1.443598 3.019424 2.504334 1.513900 2.399612 3.717268 4.271217 3.843551 2.608286 0.000000 2.842941 2.395138 3.309973 4.533230 4.102318 4.600423 4.309166 5.784361 3.803313 2.489050 2.709519 1.410652 2.438786 2.428325 3.791075 4.771225 4.775772 3.798819 1.573565 0.000000 3.939779 3.202676 4.094218 5.722513 5.230037 5.643395 5.174426 6.847352 4.960051 3.642500 2.976464 2.461721 2.390734 1.505806 2.616871 3.849140 4.275537 3.714848 2.479925 1.547080 0.000000 5.846252 5.150502 5.972865 7.464458 6.994248 7.282350 6.739474 8.401916 6.749020 5.611989 4.328090 5.015659 3.409766 2.165292 1.092689 2.163856 3.417931 3.908798 4.564271 4.318255 2.905763 0.000000 6.504348 6.271463 7.151905 7.598251 7.393357 7.197315 6.712872 8.118156 6.902178 6.140204 5.365876 6.531359 3.860784 3.394164 2.155972 1.092287 2.158481 3.409501 5.362565 5.800266 4.760407 2.488851 0.000000 5.728893 6.082272 7.024717 6.151509 6.326287 5.478581 5.145276 6.177493 5.443590 5.151618 5.399403 6.549767 3.389200 3.875378 3.412504 2.159629 1.091971 2.156144 4.752928 5.805956 5.366452 4.314260 2.480842 0.000000 3.863865 4.656532 5.647031 3.936554 4.390824 3.001430 2.801507 3.816135 3.022223 2.978701 4.400084 5.047947 2.161326 3.417366 3.908836 3.420531 2.171093 1.092765 2.879081 4.317218 4.550312 5.001515 4.319175 2.501588 0.000000 4.883310 4.216544 5.074461 6.549607 6.169747 6.127567 5.478441 7.323468 5.652054 4.413804 4.071639 3.269891 3.053889 2.157522 3.034619 4.289109 4.805111 4.316410 3.095727 2.191045 1.102201 3.139507 5.122911 5.878460 5.147178 0.000000 3.287189 3.799251 4.802838 3.964512 4.239011 2.822343 2.201305 3.994766 2.723169 2.061178 4.110500 3.304299 2.165900 3.069358 4.328223 4.809556 4.288991 3.027433 1.099496 2.208384 3.092628 5.171975 5.884669 5.119745 3.107828 3.371927 0.000000 3.511752 4.935392 5.171818 1.481112 2.459350 3.324887 4.506948 3.225352 2.569922 3.608652 5.475623 5.710877 5.714061 6.902185 7.878030 7.817887 6.787833 5.634082 5.006900 6.003392 7.200756 8.837287 8.746356 7.057361 4.916142 8.019930 5.278256 0.000000 4.382820 5.809349 6.183827 2.455163 3.490565 3.438318 4.572735 3.075368 3.120619 4.270655 6.113740 6.661265 5.897916 7.172823 7.958924 7.628990 6.441868 5.448674 5.522305 6.753959 7.760716 8.981278 8.459858 6.475830 4.566643 8.572096 5.748339 1.534476 0.000000 4.600122 6.053851 6.590158 2.735108 3.956983 2.732362 3.794483 2.197600 2.887772 4.155476 6.331986 6.746215 5.570488 6.920428 7.699684 7.311176 6.046448 5.024409 5.234496 6.611614 7.578398 8.761297 8.150625 6.038164 4.033924 8.293070 5.286453 2.190333 1.097169 0.000000 5.387241 6.800031 7.084598 3.410634 4.386408 4.339394 5.484327 3.748941 4.150448 5.334848 7.126920 7.673804 6.993402 8.269739 9.033259 8.655003 7.441672 6.500099 6.604024 7.818204 8.853043 10.055994 9.448794 7.391431 5.586422 9.663544 6.789983 2.168423 1.099873 1.781438 0.000000 4.255547 5.561183 5.933288 2.703333 3.420866 3.914574 4.933992 3.785888 3.396278 4.296792 5.685162 6.567719 5.626575 6.826025 7.469081 7.050295 5.894359 5.063701 5.493658 6.696932 7.540158 8.469554 7.807446 5.866514 4.264460 8.420709 5.885839 2.175550 1.100338 1.784026 1.783748 0.000000 3.944893 5.133447 5.058854 2.449607 2.663161 4.791182 5.937786 4.755638 3.797276 4.507676 5.669715 6.099953 6.614206 7.650323 8.575866 8.566813 7.651456 6.605190 5.948370 6.696780 7.865449 9.455814 9.446004 7.930512 6.016405 8.779103 6.403103 1.530467 2.498392 3.469920 2.732176 2.734384 0.000000 5.033347 6.232413 6.129763 3.394197 3.758092 5.454619 6.646934 5.193910 4.665719 5.516620 6.753801 7.186748 7.602820 8.685117 9.582638 9.494907 8.511701 7.493563 6.954728 7.760911 8.940703 10.484448 10.346080 8.696950 6.818164 9.841106 7.338677 2.145952 2.719321 3.728789 2.489937 3.075779 1.099649 0.000000 3.842205 4.869135 4.622801 2.722812 2.602229 5.176141 6.268440 5.262939 4.054933 4.563502 5.557704 5.742546 6.818283 7.749021 8.765494 8.925600 8.125969 7.025038 5.984168 6.502445 7.755083 9.579290 9.844308 8.527724 6.545174 8.653104 6.457818 2.187459 3.471418 4.339201 3.750198 3.747947 1.097885 1.785577 0.000000 3.829629 4.874085 4.766159 2.724743 2.594728 5.172750 6.251241 5.268442 4.056613 4.562866 5.229522 6.021688 6.406743 7.358190 8.155251 8.088219 7.229757 6.325414 5.953390 6.667750 7.677677 9.002073 8.898102 7.473625 5.824280 8.661678 6.558463 2.187866 2.746677 3.765527 3.077427 2.522778 1.097857 1.785604 1.775279 0.000000 4.402733 5.807731 6.030305 2.455543 3.502047 3.448693 4.609591 3.063463 3.121460 4.276054 6.518565 6.303834 6.528323 7.743145 8.841735 8.867343 7.824272 6.563866 5.574198 6.524349 7.874688 9.801884 9.848132 8.129555 5.799579 8.564518 5.587564 1.534246 2.537011 2.801284 2.785534 3.491466 2.497973 2.716835 2.747465 3.471289 0.000000 5.403983 6.799138 6.949578 3.410685 4.396176 4.346183 5.514073 3.736860 4.150295 5.338911 7.483317 7.360691 7.540952 8.776907 9.832409 9.781276 8.684562 7.474154 6.647741 7.617257 8.954698 10.807086 10.729208 8.898338 6.647712 9.656467 6.651311 2.167850 2.783673 3.149318 2.579527 3.787175 2.732701 2.488137 3.081232 3.749573 1.099883 0.000000 4.618010 6.050340 6.439660 2.734483 3.966096 2.745275 3.839473 2.181025 2.887487 4.159529 6.734345 6.379525 6.253128 7.526769 8.635728 8.633033 7.544029 6.250311 5.289232 6.366984 7.696871 9.625308 9.625969 7.835394 5.428069 8.282966 5.103651 2.190493 2.803159 2.620734 3.154240 3.811437 3.469733 3.727711 3.765119 4.339552 1.097021 1.781411 0.000000 4.292224 5.559992 5.658590 2.705354 3.441926 3.932524 4.994781 3.771343 3.399882 4.308281 6.408229 5.937603 6.712147 7.819391 9.007105 9.197402 8.271536 6.965826 5.584925 6.299184 7.741561 9.903056 10.215348 8.697653 6.325620 8.410172 5.618344 2.175287 3.491413 3.810517 3.787886 4.327756 2.732447 3.069965 2.521937 3.747448 1.100196 1.783791 1.783416 0.000000 4.242920 3.154508 3.831308 6.217771 5.503137 6.513505 6.158634 7.708414 5.654396 4.278895 2.808851 2.496082 3.230916 2.191718 2.951179 4.267709 4.885182 4.479731 3.348717 2.183014 1.100472 2.930877 5.054076 5.963585 5.354940 1.768840 4.087247 7.686239 8.319153 8.259137 9.396994 8.023706 8.161884 9.256687 7.972502 7.887926 8.438323 9.504587 8.381000 8.235508 0.000000 3.571937 3.232660 3.995279 5.039586 4.732656 4.843408 4.453794 5.986612 4.233257 3.091192 3.725238 1.988748 3.280161 3.279373 4.619691 5.638107 5.637141 4.613617 2.201279 1.097327 2.196224 5.066986 6.658770 6.656099 5.042822 2.345474 2.341341 6.453455 7.302746 7.100712 8.334111 7.387276 7.209441 8.240791 6.927147 7.322418 6.733916 7.831686 6.492020 6.402024 2.816441 0.000000 C16H21BN3O(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 0 261.00169999999986 AuxInfo=1/0/N:29,33,37,16,17,15,18,21,2,14,13,20,1,19,9,28,6,5,10,4,12/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.3,18.2/rA:42nC3CHNN2BHHC3NHOC3C3C3C3C3C3CCCHHHHHHCCHHHCHHHCHHHHH/rB:s1;s2;;s1s4;;s6;s6;s4s6;s1s9;s2;s2;;s13;s14;s15;s16;s13s17;s10s13;s12s19;s14s20;s15;s16;s17;s18;s21;s19;s4;s28;s29;s29;s29;s28;s33;s33;s33;s28;s37;s37;s37;s21;s20;/rC:-.4904,1.1473,-.6018;.5751,2.0433,-1.1349;.1349,2.8253,-1.7647;-2.2363,.0842,-.0925;-1.7096,.9643,-.9897;-1.4049,-1.231,2.0612;-.3972,-1.3841,2.7167;-2.4088,-1.8298,2.3532;-1.332,-.288,.8851;-.2066,.442,.5222;1.2987,1.4684,-1.7453;1.1946,2.6651,-.0356;2.0379,-.5662,.3959;3.2481,.0279,.0408;4.2256,-.7171,-.6168;3.9694,-2.0557,-.9139;2.7526,-2.645,-.5573;1.7748,-1.9024,.1034;1.1235,.4256,1.0829;1.8376,1.8141,.8875;3.2871,1.4709,.4696;5.1762,-.2596,-.9018;4.7254,-2.6489,-1.4331;2.5668,-3.6937,-.798;.8193,-2.3512,.3858;3.9755,1.606,1.3196;1.0284,.1961,2.154;-3.6363,-.3731,-.2495;-3.6445,-1.8927,-.4624;-3.214,-2.423,.3963;-4.678,-2.2419,-.6025;-3.066,-2.1541,-1.3611;-4.245,.3103,-1.4762;-5.2838,-.0345,-1.5823;-4.246,1.4032,-1.3712;-3.6957,.06,-2.3933;-4.4356,.025,.998;-5.4823,-.2934,.8843;-4.0292,-.4407,1.9044;-4.4182,1.1173,1.1286;3.6213,2.1567,-.3236;1.8196,2.3757,1.83; 0.6154035 0.2153218 0.1869765 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= 1054 1054 1054 1054 1054 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -886.229629092364 -886.451567807035 -0.221938714670 -886.680884178211 -0.229316371177 -886.681213273783 -0.000329095572 -886.681288613036 -0.000075339252 -886.681304156689 -0.000015543653 -886.681305023089 -0.000000866400 -886.681305304388 -0.000000281299 -886.681305374502 -0.000000070114 -886.681305403742 -0.000000029240 -886.681305414933 -0.000000011191 -886.681305416964 -0.000000002031 -886.681305417306 -0.000000000342 -886.681305417442 -0.000000000136 -886.681305417485 -0.000000000043 -886.681305417 15 0.7582 8.817868952465e+02 -5.499009678998e+03 2.010988836887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570546904 LenY= 1569398792 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 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 H N N B H H C N H O C C C C C C C C C H H H H H H C C H H H C H H H C H H H H H 13 13 1 14 14 11 1 1 13 14 1 17 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.00642 -0.00008 -0.00027 0.03789 0.00508 0.01120 -0.00722 -0.00725 -0.02764 0.02204 -0.00034 -0.00140 0.00669 0.00019 -0.00008 0.00025 0.00094 0.00556 -0.00428 0.00128 -0.00020 0.00005 -0.00000 0.00001 0.00007 0.00000 0.00091 -0.00648 0.00236 -0.00020 -0.00025 -0.00021 0.00002 -0.00015 0.00001 0.00000 0.00244 -0.00024 -0.00020 -0.00020 0.00006 -0.00005 -7.21893 -0.08651 -1.20263 12.24199 1.64231 16.06308 -32.25031 -32.38634 -31.07590 7.12170 -1.53351 0.84988 7.51881 0.21913 -0.08505 0.28259 1.06196 6.25488 -4.80763 1.44246 -0.22081 0.22731 -0.00486 0.03835 0.32797 0.02154 4.08675 -7.28815 2.65598 -0.91259 -1.13967 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0.5906 -11.544 -11.236 22.78 -4.119 -4.009 8.128 -3.851 -3.748 7.598 4 N 14 -0.3235 -0.6297 0.7063 0.8999 0.026 0.4353 -0.2925 0.7764 0.5583 -0.0785 -0.0717 0.1502 -3.029 -2.765 5.794 -1.081 -0.987 2.067 -1.01 -0.922 1.933 5 N 14 0.9579 0.2078 0.1983 -0.0263 -0.6241 0.7809 -0.286 0.7532 0.5923 -0.1431 -0.1324 0.2756 -24.507 -22.675 47.183 -8.745 -8.091 16.836 -8.175 -7.564 15.739 6 B 11 0.5841 0.6157 -0.529 -0.3091 0.7713 0.5564 0.7506 -0.1615 0.6408 -0.0257 0.0017 0.024 -13.695 0.882 12.813 -4.887 0.315 4.572 -4.568 0.294 4.274 7 H 1 0.5673 -0.3642 0.7386 -0.2806 0.7577 0.5892 0.7742 0.5415 -0.3277 -0.0254 0.0013 0.0242 -13.578 0.692 12.886 -4.845 0.247 4.598 -4.529 0.231 4.298 8 H 1 0.9302 0.365 -0.0383 0.2376 -0.5196 0.8207 -0.2797 0.7726 0.57 -0.0776 -0.0601 0.1377 -10.415 -8.063 18.478 -3.716 -2.877 6.594 -3.474 -2.69 6.164 9 C 13 0.6442 -0.3026 0.7025 0.7143 0.5665 -0.411 -0.2736 0.7665 0.581 -0.1825 -0.1746 0.3571 -7.04 -6.733 13.773 -2.512 -2.403 4.915 -2.348 -2.246 4.594 10 N 14 -0.1404 0.8837 0.4465 0.7566 -0.1951 0.624 -0.6386 -0.4254 0.6413 -0.0019 -0.0011 0.003 -1.016 -0.595 1.611 -0.363 -0.212 0.575 -0.339 -0.198 0.537 11 H 1 0.9797 0.1062 0.1698 0.0098 0.8213 -0.5704 -0.2 0.5605 0.8037 -0.005 9.0E-4 0.0041 0.363 -0.066 -0.297 0.13 -0.024 -0.106 0.121 -0.022 -0.099 12 O 17 0.3554 -0.2794 0.892 0.4012 0.9075 0.1244 0.8442 -0.3137 -0.4346 -0.008 -0.0043 0.0123 -1.08 -0.573 1.653 -0.385 -0.204 0.59 -0.36 -0.191 0.551 13 C 13 -0.0185 0.8464 0.5323 0.89 -0.2287 0.3945 -0.4556 -0.481 0.749 -0.0031 -4.0E-4 0.0034 -0.409 -0.053 0.462 -0.146 -0.019 0.165 -0.137 -0.018 0.154 14 C 13 0.3312 -0.2694 0.9043 0.2143 0.9548 0.206 0.9189 -0.1255 -0.374 -0.0023 1.0E-4 0.0021 -0.302 0.018 0.284 -0.108 0.006 0.101 -0.101 0.006 0.095 15 C 13 0.2141 0.9767 -0.0123 -0.5789 0.1371 0.8038 0.7868 -0.165 0.5948 -0.002 -3.0E-4 0.0022 -0.264 -0.038 0.302 -0.094 -0.013 0.108 -0.088 -0.013 0.101 16 C 13 0.2859 -0.2325 0.9296 0.4978 0.865 0.0632 0.8188 -0.4447 -0.3631 -0.0034 -0.0012 0.0046 -0.462 -0.155 0.617 -0.165 -0.055 0.22 -0.154 -0.052 0.206 17 C 13 0.3223 0.698 0.6394 -0.5365 0.6912 -0.4842 0.7799 0.1869 -0.5973 -0.0065 -0.0036 0.0101 -0.872 -0.489 1.361 -0.311 -0.175 0.486 -0.291 -0.163 0.454 18 C 13 -0.1408 0.4282 0.8927 -0.1132 0.8888 -0.4442 0.9836 0.1636 0.0767 -0.0053 -0.002 0.0073 -0.716 -0.263 0.979 -0.256 -0.094 0.349 -0.239 -0.088 0.327 19 C 13 0.3036 -0.37 0.878 -0.6026 0.6392 0.4777 0.738 0.6741 0.0289 -0.0035 -0.0032 0.0067 -0.473 -0.43 0.902 -0.169 -0.153 0.322 -0.158 -0.143 0.301 20 C 13 0.261 -0.3609 0.8953 -0.2601 0.8669 0.4252 0.9296 0.3439 -0.1324 -0.0011 -8.0E-4 0.0019 -0.152 -0.106 0.258 -0.054 -0.038 0.092 -0.051 -0.035 0.086 21 C 13 0.3043 -0.2967 0.9052 0.0809 0.9549 0.2858 0.9491 0.0137 -0.3146 -5.0E-4 -4.0E-4 8.0E-4 -0.251 -0.19 0.441 -0.089 -0.068 0.157 -0.084 -0.063 0.147 22 H 1 0.2907 0.9382 -0.188 0.4576 0.0362 0.8884 0.8403 -0.3443 -0.4187 -6.0E-4 -4.0E-4 0.001 -0.305 -0.214 0.519 -0.109 -0.076 0.185 -0.102 -0.072 0.173 23 H 1 0.4612 -0.0412 0.8863 0.513 0.8274 -0.2285 0.724 -0.5601 -0.4027 -0.001 -8.0E-4 0.0018 -0.535 -0.451 0.986 -0.191 -0.161 0.352 -0.178 -0.15 0.329 24 H 1 0.3536 -0.0795 0.932 0.3006 0.9532 -0.0328 0.8858 -0.2917 -0.361 -0.0063 -0.004 0.0103 -3.388 -2.128 5.515 -1.209 -0.759 1.968 -1.13 -0.71 1.84 25 H 1 0.0098 -0.1545 0.9879 -0.3742 0.9156 0.1469 0.9273 0.3711 0.0489 -7.0E-4 -7.0E-4 0.0014 -0.39 -0.36 0.751 -0.139 -0.129 0.268 -0.13 -0.12 0.25 26 H 1 -0.3584 0.8743 0.3273 -0.186 -0.4104 0.8928 0.9149 0.2591 0.3097 -0.0046 -0.0033 0.0079 -2.448 -1.782 4.229 -0.873 -0.636 1.509 -0.816 -0.594 1.411 27 H 1 -0.35 0.6493 0.6752 0.152 0.7506 -0.643 0.9243 0.1224 0.3614 -0.0036 -0.0032 0.0069 -0.487 -0.433 0.92 -0.174 -0.154 0.328 -0.162 -0.144 0.307 28 C 13 -0.6067 0.172 0.7761 0.7916 0.22 0.5701 -0.0726 0.9602 -0.2697 -0.0134 -0.0034 0.0168 -1.799 -0.453 2.252 -0.642 -0.162 0.804 -0.6 -0.151 0.751 29 C 13 -0.6372 0.4236 0.6439 -0.0785 0.7954 -0.601 0.7667 0.4335 0.4736 -0.007 -0.0026 0.0096 -3.751 -1.363 5.114 -1.339 -0.486 1.825 -1.251 -0.455 1.706 30 H 1 -0.4447 0.2769 0.8518 -0.2753 0.8627 -0.4242 0.8523 0.4232 0.3074 -0.0028 -0.0015 0.0044 -1.506 -0.817 2.322 -0.537 -0.291 0.829 -0.502 -0.272 0.775 31 H 1 0.9256 -0.1662 -0.3402 -0.0843 0.7854 -0.6132 0.3691 0.5962 0.713 -0.0026 -0.0024 0.0051 -1.395 -1.304 2.7 -0.498 -0.465 0.963 -0.465 -0.435 0.901 32 H 1 -0.3281 0.7336 0.5951 0.5243 0.6655 -0.5313 0.7858 -0.1377 0.603 -0.0032 -0.0025 0.0056 -0.424 -0.33 0.754 -0.151 -0.118 0.269 -0.141 -0.11 0.251 33 C 13 -0.3757 0.6406 0.6697 0.3879 0.765 -0.5142 0.8417 -0.0666 0.5359 -0.0015 -0.0014 0.0029 -0.778 -0.744 1.522 -0.278 -0.266 0.543 -0.26 -0.248 0.508 34 H 1 0.0889 0.8264 0.556 0.6724 0.3621 -0.6456 0.7348 -0.4313 0.5235 -0.0025 -0.0021 0.0046 -1.341 -1.139 2.48 -0.478 -0.406 0.885 -0.447 -0.38 0.827 35 H 1 0.6707 -0.5427 -0.5056 0.4681 0.8385 -0.279 0.5753 -0.0496 0.8164 -0.0025 -0.0021 0.0046 -1.339 -1.124 2.463 -0.478 -0.401 0.879 -0.447 -0.375 0.822 36 H 1 0.13 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-886.6813054 S2=0.758181 S2-1=0. S2A=0.750044 RMSD=7.734e-09 Dipole=0.7319454,0.5338395,-0.7027385 Quadrupole=8.0818242,-4.1839569,-3.8978673,2.39325,0.8689452,4.7464717 PG=C01 [X(C16H21B1N3O1)] 0 -0.6335201645 1.1919907694 -0.3168737316 0 0.3207952578 2.271639531 -0.698704649 0 -0.2154259616 3.1062246313 -1.1654921068 0 -2.2498813877 -0.1150497979 0.0250157282 0 -1.84394895 0.9605804197 -0.7065054616 0 -1.2151216455 -1.7066517583 1.8839097225 0 -0.1730107519 -1.8735251706 2.4794466652 0 -2.1457731526 -2.4459049741 2.0818880376 0 -1.2773342305 -0.5646917032 0.8990549656 0 -0.2411244502 0.3277706445 0.6528902188 0 1.0716444807 1.8916952239 -1.4187986033 0 0.9204359316 2.7441816995 0.4828158056 0 2.082399113 -0.4109012546 0.2979441452 0 3.21622242 0.355774444 0.032832981 0 4.2339642904 -0.1566802718 -0.7700407221 0 4.0946043112 -1.4386751739 -1.3018756361 0 2.9538362639 -2.2015899887 -1.0342176316 0 1.9361017294 -1.6920527704 -0.2287453356 0 1.1051718034 0.3441183636 1.1736524521 0 1.6763527735 1.8095896195 1.2211028328 0 3.1346721951 1.6943762362 0.717628676 0 5.1251209361 0.4376229607 -0.9859395465 0 4.8829229724 -1.8498122702 -1.9363912672 0 2.8592018086 -3.2030640245 -1.4590654568 0 1.0390541551 -2.2778855925 -0.0137107463 0 3.8394008159 1.7424585262 1.5637334535 0 1.0735538613 -0.0830284903 2.1862911987 0 -3.6051686021 -0.6745904938 -0.1842775167 0 -3.4773448319 -2.1240323369 -0.6715102495 0 -2.9658147934 -2.7544684947 0.0665057623 0 -4.4777133167 -2.5440924128 -0.8518765373 0 -2.9117252492 -2.1599056524 -1.6146598173 0 -4.3226873721 0.1541283088 -1.2523227626 0 -5.3274015688 -0.2683097698 -1.3983446096 0 -4.4233554637 1.2044550078 -0.9489570028 0 -3.7879071496 0.1294877294 -2.2108073543 0 -4.3900396811 -0.5899826 1.1312944102 0 -5.4053390873 -0.9860202242 0.9827571505 0 -3.9067143671 -1.1682461596 1.9284542549 0 -4.471304261 0.4570599585 1.4592102002 0 3.3715554591 2.5418496432 0.0567862675 0 1.6413894504 2.1874978282 2.250709346