Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 80 81 432 (5D, 7F) def2SVP 129 129 C1[X(C20H22BN2)] C1[X(C20H22BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 279.03839999999985 0 2 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,44,42,5,4,14,15,12,13,28,11;31,35,38,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:45nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBHNCHHHCHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;;s30;s31;s31;s31;s29s30;s35;s35;s30;s38;s38;s38;s13s18;s42;s12s16;s44;/rC:3.8155,1.6332,-.1762;4.5605,.5242,-.6058;3.8596,-.5885,-1.0944;2.4859,-.5818,-1.1429;2.4424,1.6164,-.2333;4.3084,2.5263,.2106;5.6502,.528,-.5627;4.3874,-1.4768,-1.4446;1.885,-1.4174,-1.5099;1.8077,2.4468,.0863;1.7597,.5125,-.7106;-.6227,-.6935,-1.1277;-.6632,1.6251,-.2664;-1.9594,-.2689,-.8994;-1.9841,1.1172,-.3939;-1.3324,-2.7678,-1.7772;-3.0016,-1.1565,-1.1268;-1.4466,3.6172,.5364;-3.058,1.9193,-.0338;-2.6744,-2.4383,-1.576;-1.0637,-3.7698,-2.1283;-4.0437,-.8744,-.9552;-2.7766,3.2026,.4412;-1.2138,4.6197,.9113;-4.0898,1.5671,-.1133;-3.4508,-3.1808,-1.7682;-3.5795,3.8791,.7396;.3169,.4919,-.7244;.0832,.1381,1.8651;.2015,-1.8274,2.7176;-1.1129,-2.2967,2.3478;-1.1397,-3.3975,2.3658;-1.8619,-1.9311,3.0676;-1.4295,-1.9684,1.3325;.2664,-.3904,2.8277;-.4833,-.0303,3.549;1.2588,-.082,3.1918;1.2341,-2.3687,1.8655;2.223,-2.0158,2.1972;1.2333,-3.4688,1.9222;1.1113,-2.0918,.7958;-.4064,2.8555,.1955;.6161,3.1625,.2668;-.3223,-1.9242,-1.5623;.7089,-2.1661,-1.7142; /usr/local/CompChem/Gaussian/g16/g16 Output=24_TMA_a.log chk=24_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 9 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 30 30 30 31 31 31 35 35 38 38 38 41 42 44 2 5 6 3 7 4 8 9 11 10 11 41 28 14 28 44 15 28 42 15 17 19 20 21 44 20 22 23 24 42 23 25 26 27 29 35 31 35 38 32 33 34 36 37 39 40 41 45 43 45 1.4034 1.3744 1.0909 1.4029 1.0905 1.3746 1.0909 1.0927 1.3827 1.0929 1.3829 2.5237 1.4431 1.421 1.5654 1.3393 1.4209 1.5667 1.3391 1.4755 1.3878 1.3879 1.3964 1.0953 1.3334 1.3971 1.0932 1.3963 1.0954 1.3336 1.397 1.0932 1.0914 1.0915 2.6239 1.1134 1.4439 1.4427 1.444 1.1012 1.1012 1.113 1.101 1.1011 1.1011 1.1015 1.1117 2.5432 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 28 31 31 35 30 30 30 32 32 33 29 29 29 30 30 36 30 30 30 39 39 40 9 9 38 13 13 18 12 12 16 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 42 42 44 44 44 45 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 41 5 28 28 28 44 44 28 42 42 15 17 17 14 19 19 21 44 44 20 22 22 24 42 42 23 25 25 17 26 26 19 27 27 12 13 29 13 29 29 35 35 38 38 32 33 34 33 34 34 30 36 37 36 37 37 39 40 41 40 41 41 38 45 45 18 43 43 16 45 45 44 120.5323 121.0331 118.4345 117.9124 121.0413 121.0462 120.5129 121.0565 118.4305 123.8966 121.1757 114.9268 123.9678 121.1511 114.8809 93.7903 118.7135 120.715 120.5527 107.271 122.5268 130.1546 107.2632 122.5243 130.2015 110.5807 119.2743 130.1186 110.543 119.2987 130.1497 119.856 123.7455 116.3982 117.6198 121.6767 120.7015 119.834 123.777 116.3889 117.6019 121.6805 120.7174 119.2043 119.8575 120.9381 119.1917 119.8674 120.9406 127.8358 127.7576 94.6752 104.335 95.6653 75.7201 154.5025 112.5967 112.2074 112.7184 110.0472 110.111 113.3713 107.7345 107.6297 107.7521 113.5467 107.4059 107.5295 110.1916 110.169 107.786 110.1373 110.0846 113.2975 107.7637 108.0104 107.3546 155.7464 32.2907 163.7025 117.6055 118.0264 124.3681 117.6286 118.0276 124.3438 90.3312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 11 3 3 9 9 1 1 10 10 4 4 4 4 4 5 5 5 28 28 44 44 14 14 14 44 44 44 14 14 28 28 28 28 42 42 15 15 15 42 42 42 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 44 44 20 20 21 21 14 14 22 22 24 24 42 42 23 23 24 24 15 15 25 25 11 12 13 28 28 28 35 35 35 38 38 38 31 31 31 38 38 38 31 31 31 35 35 35 30 30 39 39 40 40 9 38 12 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 38 38 38 38 38 38 41 41 44 44 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 9 9 11 11 11 11 11 11 11 11 41 41 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 44 44 44 44 15 15 15 15 28 28 28 28 28 28 42 42 42 42 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 44 44 44 44 20 20 20 20 23 23 23 23 42 42 42 42 23 23 23 23 29 29 29 35 35 35 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 45 45 45 45 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 41 41 5 28 5 28 4 28 4 28 38 45 12 13 29 12 13 29 15 17 15 17 11 13 29 11 13 29 16 45 16 45 14 19 14 19 11 12 29 11 12 29 18 43 18 43 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 45 12 45 16 26 16 26 19 27 19 27 13 43 13 43 18 27 18 27 35 35 35 30 36 37 32 33 34 32 33 34 29 36 37 29 36 37 39 40 41 39 40 41 9 45 9 45 9 45 44 44 41 41 0.2029 -179.906 -179.8523 0.0388 179.951 0.1058 0.0047 -179.8404 -0.1555 179.8138 179.9534 -0.0772 -179.8359 -0.2019 0.1939 179.8279 106.5538 -73.1009 0.5073 -177.9262 -179.8277 1.7388 -0.459 177.9771 179.6825 -1.8814 -51.7734 158.7245 3.0897 179.5208 103.98 -175.3149 1.1162 -74.4246 0.8664 -177.453 178.5927 0.2732 176.3247 -0.7636 75.9108 -1.1668 -178.2551 -101.5808 -0.2649 179.7274 176.8939 -3.1138 0.1097 179.1477 -178.7943 0.2436 -176.7003 0.3911 -91.9068 2.0898 179.1812 86.8833 -0.331 179.6683 -178.9607 1.0386 -0.637 -179.5393 177.4459 -1.4564 -0.0676 179.4252 -178.01 1.4827 0.0316 -179.8245 178.8529 -1.0031 179.9463 0.0763 0.1345 -179.7355 0.061 -179.9308 -179.7568 0.2514 -0.1223 179.7463 -179.6202 0.2483 -179.7515 0.0576 0.1134 179.9225 0.1531 -179.8461 -179.9777 0.0231 -0.1982 179.9947 179.6593 -0.1478 -56.0579 72.7405 176.1253 -41.0515 -163.1377 81.094 -174.8329 -56.2179 64.5762 56.7238 175.3388 -63.8671 -64.0428 56.484 175.2876 64.133 -175.3402 -56.5365 -178.1534 -59.4632 60.7517 53.4674 172.1576 -67.6275 142.0652 -112.9776 19.7791 124.7362 -96.1792 8.778 -133.7817 94.1957 69.1359 -110.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 455 A 432 A 729 455 1853.1052286191 45 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 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00060 0.00071 0.00211 0.00316 0.00402 0.00590 0.00983 0.01116 0.01199 0.01420 0.01611 0.01673 0.01698 0.01794 0.01850 0.01852 0.01935 0.02030 0.02055 0.02129 0.02136 0.02144 0.02151 0.02183 0.02192 0.02216 0.02232 0.02246 0.02267 0.02273 0.02339 0.02473 0.02546 0.02565 0.02611 0.02744 0.02918 0.03026 0.03680 0.04136 0.04977 0.05927 0.06499 0.07209 0.07487 0.07613 0.08506 0.09522 0.10149 0.11732 0.11843 0.13374 0.15375 0.15640 0.15837 0.15953 0.15993 0.15997 0.15999 0.15999 0.16002 0.16012 0.16019 0.16040 0.16059 0.16115 0.16310 0.17039 0.17950 0.20414 0.21021 0.21381 0.21962 0.21966 0.22110 0.22534 0.22919 0.22967 0.23800 0.24314 0.24732 0.25508 0.29887 0.30284 0.32298 0.32711 0.33487 0.33533 0.33547 0.33556 0.33570 0.33578 0.33698 0.33929 0.34204 0.34238 0.34446 0.34466 0.34571 0.34647 0.34668 0.34708 0.34711 0.34755 0.36031 0.36292 0.37155 0.38574 0.38615 0.39289 0.39497 0.40238 0.41326 0.42928 0.43693 0.44819 0.45170 0.45613 0.46694 0.46885 0.47137 0.48258 0.49273 0.50128 0.53407 0.56972 0.57749 0.63643 -3.15367364e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 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0.000300 0.001800 0.001200 YES YES YES YES -6.167158e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 9 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 30 30 30 31 31 31 35 35 38 38 38 41 42 44 2 5 6 3 7 4 8 9 11 10 11 41 28 14 28 44 15 28 42 15 17 19 20 21 44 20 22 23 24 42 23 25 26 27 29 35 31 35 38 32 33 34 36 37 39 40 41 45 43 45 1.4088 1.3692 1.0913 1.4076 1.0896 1.3698 1.0913 1.0867 1.3942 1.0869 1.3944 3.0159 1.4415 1.418 1.5772 1.3979 1.4167 1.5756 1.3974 1.4824 1.3904 1.3902 1.3936 1.0921 1.3978 1.3975 1.0926 1.3939 1.0923 1.3983 1.3978 1.0926 1.0924 1.0924 2.6609 1.1132 1.4452 1.4425 1.4435 1.1012 1.1012 1.1125 1.1012 1.1013 1.1013 1.1015 1.1114 2.6911 1.093 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 28 31 31 35 30 30 30 32 32 33 29 29 29 30 30 36 30 30 30 39 39 40 9 9 38 13 13 18 12 12 16 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 42 42 44 44 44 45 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 41 5 28 28 28 44 44 28 42 42 15 17 17 14 19 19 21 44 44 20 22 22 24 42 42 23 25 25 17 26 26 19 27 27 12 13 29 13 29 29 35 35 38 38 32 33 34 33 34 34 30 36 37 36 37 37 39 40 41 40 41 41 38 45 45 18 43 43 16 45 45 44 120.9241 120.905 118.1648 117.0011 121.4956 121.5025 120.8851 120.9063 118.2025 122.0446 122.2961 115.6024 122.0506 122.2505 115.5932 69.1199 116.6329 121.7721 121.4943 106.0564 118.1228 135.3977 106.3547 118.3481 135.2132 111.2359 121.4326 127.3013 110.9944 121.3767 127.6248 119.8994 120.2838 119.8149 119.2654 120.7709 119.9608 119.8674 120.2698 119.8625 119.1801 120.8552 119.962 120.2471 119.9297 119.8216 120.3307 119.88 119.786 127.3519 127.232 93.7084 105.1917 95.1917 75.2961 149.0065 112.3162 112.5551 112.8933 110.0274 109.9942 113.4014 107.6983 107.7456 107.7808 113.5605 107.1398 107.7861 110.1791 110.1445 107.8203 110.219 110.0779 113.4528 107.7857 107.5362 107.5658 159.9917 40.3933 151.9063 120.4667 121.0101 118.5155 120.6443 121.1863 118.1544 92.1379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 11 3 3 9 9 1 1 10 10 4 4 4 4 4 5 5 5 28 28 44 44 14 14 14 44 44 44 14 14 28 28 28 28 42 42 15 15 15 42 42 42 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 44 44 20 20 21 21 14 14 22 22 24 24 42 42 23 23 24 24 15 15 25 25 11 12 13 28 28 28 35 35 35 38 38 38 31 31 31 38 38 38 31 31 31 35 35 35 30 30 39 39 40 40 9 38 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 38 38 38 38 38 38 41 41 44 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 9 9 11 11 11 11 11 11 11 11 41 41 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 44 44 44 44 15 15 15 15 28 28 28 28 28 28 42 42 42 42 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 44 44 44 44 20 20 20 20 23 23 23 23 42 42 42 42 23 23 23 23 29 29 29 35 35 35 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 45 45 45 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 41 41 5 28 5 28 4 28 4 28 38 45 12 13 29 12 13 29 15 17 15 17 11 13 29 11 13 29 16 45 16 45 14 19 14 19 11 12 29 11 12 29 18 43 18 43 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 45 12 45 16 26 16 26 19 27 19 27 13 43 13 43 18 27 18 27 35 35 35 30 36 37 32 33 34 32 33 34 29 36 37 29 36 37 39 40 41 39 40 41 9 45 9 45 9 45 44 44 41 0.4589 -179.8466 179.5524 -0.7531 176.3536 0.2556 -2.7642 -178.8622 -0.3811 178.701 179.9244 -0.9934 176.7197 -0.4151 -2.3867 -179.5215 110.5566 -72.1289 1.0964 -175.3062 -176.2107 7.3867 -1.0162 175.3972 -177.3494 -0.9361 -48.144 173.1726 22.7555 -163.5089 122.1679 -153.473 20.2626 -54.0606 4.1388 -173.9999 177.8101 -0.3285 171.0293 -3.8057 72.3416 -1.0125 -175.8475 -99.7002 0.6924 -177.8712 172.0156 -6.548 0.2714 -179.0456 177.4401 -1.8769 -172.7146 2.1287 -89.3431 10.8233 -174.3334 94.1949 1.5862 -177.3889 177.7284 -1.2468 -2.9319 176.3318 175.0715 -5.6648 -0.2257 179.1429 -178.0445 1.3241 0.7992 -179.8038 -178.3957 1.0013 179.4208 -0.1239 -0.0645 -179.6092 -0.5075 178.0987 -179.9933 -1.387 0.4247 179.9698 -178.9492 0.596 178.9483 -0.3954 -0.8657 179.7906 -0.252 178.7483 179.934 -1.0657 0.5874 179.9318 -178.8151 0.5292 -41.9821 86.0698 -169.5596 -47.3166 -169.2074 74.9905 -175.6592 -57.1725 63.5949 55.5983 174.085 -65.1476 -61.9617 58.2232 177.0461 66.6037 -173.2114 -54.3885 -177.5638 -58.8001 61.7862 53.9948 172.7585 -66.6553 150.3541 -94.9498 28.2011 142.8972 -87.6507 27.0454 -115.7038 92.9621 58.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0399965243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.03839999999985 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,44,42,5,4,14,15,12,13,28,11;31,35,38,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:45nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBHNCHHHCHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;;s30;s31;s31;s31;s29s30;s35;s35;s30;s38;s38;s38;s13s18;s42;s12s16;s44;/rC:3.8155,1.6332,-.1762;4.5605,.5242,-.6058;3.8596,-.5885,-1.0944;2.4859,-.5818,-1.1429;2.4424,1.6164,-.2333;4.3084,2.5262,.2106;5.6502,.528,-.5627;4.3874,-1.4768,-1.4446;1.885,-1.4174,-1.5099;1.8077,2.4468,.0864;1.7597,.5126,-.7106;-.6227,-.6935,-1.1277;-.6632,1.6251,-.2664;-1.9594,-.2689,-.8994;-1.9841,1.1172,-.3939;-1.3324,-2.7678,-1.7772;-3.0016,-1.1565,-1.1268;-1.4466,3.6172,.5364;-3.058,1.9194,-.0338;-2.6744,-2.4383,-1.576;-1.0637,-3.7698,-2.1283;-4.0437,-.8744,-.9552;-2.7766,3.2026,.4412;-1.2138,4.6197,.9113;-4.0898,1.5671,-.1133;-3.4508,-3.1808,-1.7682;-3.5795,3.8791,.7396;.3169,.4919,-.7244;.0832,.1381,1.865;.2015,-1.8274,2.7176;-1.1129,-2.2967,2.3478;-1.1397,-3.3975,2.3658;-1.8619,-1.9311,3.0676;-1.4295,-1.9684,1.3325;.2664,-.3904,2.8277;-.4833,-.0303,3.549;1.2588,-.082,3.1918;1.2341,-2.3687,1.8654;2.223,-2.0158,2.1972;1.2333,-3.4687,1.9222;1.1113,-2.0918,.7958;-.4064,2.8555,.1955;.6161,3.1625,.2668;-.3223,-1.9242,-1.5623;.7089,-2.1661,-1.7142; 0.000000 1.403414 0.000000 2.404388 1.402915 0.000000 2.758393 2.411652 1.374624 0.000000 1.374387 2.412115 2.758940 2.379390 0.000000 1.090928 2.176759 3.406787 3.848863 2.122949 0.000000 2.176499 1.090512 2.176100 3.403126 3.403429 2.528152 0.000000 3.407002 2.176547 1.090918 2.123109 3.849389 4.332421 2.528111 0.000000 3.848595 3.427212 2.181474 1.092665 3.338316 4.938157 4.342625 2.503927 0.000000 2.182179 3.428319 3.849333 3.338154 1.092912 2.505036 4.343699 4.938852 4.181588 0.000000 2.401591 2.802827 2.401940 1.382706 1.382876 3.376307 3.893338 3.376490 2.092679 2.092502 0.000000 5.100583 5.349836 4.483628 3.110566 3.940824 6.039306 6.415600 5.080764 2.637875 4.152335 2.702626 0.000000 4.479598 5.349273 5.103095 3.944031 3.105774 5.075090 6.414871 6.042993 4.158884 2.627742 2.702871 2.473736 0.000000 6.122897 6.574544 5.831042 4.462906 4.834608 6.951969 7.658595 6.483631 4.058461 4.747346 3.804978 1.421022 2.380711 0.000000 5.826593 6.574905 6.127771 4.840304 4.457473 6.476649 7.658901 6.959051 4.758114 4.046798 3.805545 2.381315 1.420947 1.475538 0.000000 6.959339 6.850985 5.672073 4.445204 5.987789 7.987281 7.816235 5.873071 3.499502 6.365885 4.632415 2.286520 4.693359 2.721818 4.175065 0.000000 7.426917 7.764192 6.884795 5.517529 6.174518 8.293851 8.832315 7.402747 4.908547 6.130671 5.062536 2.423608 3.734416 1.387779 2.596562 2.409463 0.000000 5.668641 6.852520 6.964442 5.993002 4.440693 5.866552 7.817670 7.994226 6.374472 3.487557 4.634017 4.693631 2.286187 4.174412 2.721108 6.792165 5.288909 0.000000 6.880859 7.766285 7.434190 6.182235 5.512282 7.395355 8.834460 8.304014 6.143742 4.895644 5.064284 3.735559 2.423950 2.596999 1.387901 5.290210 3.264796 2.409180 0.000000 7.788103 7.877912 6.807829 5.501091 6.665171 8.752009 8.895155 7.128094 4.672713 6.834925 5.396049 2.730338 4.719208 2.382326 3.809880 1.396391 1.397084 6.529814 4.638402 0.000000 7.537251 7.238028 5.952224 4.871754 6.700410 8.600635 8.123966 5.953137 3.822464 7.196948 5.321705 3.264914 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AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,44,42,5,4,14,15,12,13,28,11;31,35,38,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:45nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBHNCHHHCHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;;s30;s31;s31;s31;s29s30;s35;s35;s30;s38;s38;s38;s13s18;s42;s12s16;s44;/rC:3.6189,1.7265,.0175;4.4391,.8603,-.7321;3.7915,-.0958,-1.5368;2.4245,-.1743,-1.5734;2.2546,1.6255,-.0363;4.0539,2.4868,.6682;5.5258,.9308,-.6944;4.3645,-.7847,-2.1597;1.9042,-.8694,-2.2268;1.6057,2.2447,.5777;1.6095,.6699,-.8206;-.6503,-.7907,-1.1106;-.8871,1.5674,-.3008;-1.9896,-.5061,-.742;-2.1374,.9012,-.3002;-1.3278,-3.0814,-1.5506;-2.9751,-1.4863,-.7765;-2.0317,3.5884,.4025;-3.3071,1.5575,.0656;-2.6389,-2.7788,-1.188;-1.0694,-4.0957,-1.8622;-4.0008,-1.2585,-.4769;-3.2476,2.9073,.4241;-1.9967,4.6475,.6674;-4.2664,1.0346,.0661;-3.4059,-3.5561,-1.2181;-4.1608,3.433,.7122;.1768,.5135,-.7905;.0922,.21,1.8517;.8172,-1.6423,2.656;-.3688,-2.4288,2.4044;-.1161,-3.5005,2.3972;-1.1066,-2.2641,3.2052;-.8601,-2.1897,1.4353;.5259,-.2346,2.7755;-.1974,-.0641,3.5882;1.4437,.3234,3.0186;1.8751,-1.9188,1.7137;2.7727,-1.3326,1.9663;2.1476,-2.9852,1.7532;1.6044,-1.6805,.6624;-.8571,2.9224,.0392;.077,3.4892,.0119;-.3388,-2.0946,-1.507;.6832,-2.3774,-1.7682; 0.3059960 0.2347425 0.1876569 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= 454 453 454 454 454 MxSgAt= 45 MxSgA2= 45. 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= 454 454 454 454 454 MxSgAt= 45 MxSgA2= 45. 1 0.7890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C H H H H H N C C C C C C C C C H H C H H H H B H N C H H H C H H C H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 -0.04722 0.07757 -0.04740 0.05561 0.05526 0.00190 -0.00644 0.00192 -0.00491 -0.00490 -0.02732 -0.01604 -0.01576 0.00504 0.00466 -0.00544 -0.00541 -0.00522 -0.00516 0.00702 0.00021 0.00020 0.00671 0.00020 0.00019 -0.00060 -0.00057 0.03118 -0.00011 0.00047 0.00006 -0.00000 -0.00000 0.00001 0.00238 0.00005 -0.00001 0.00120 0.00001 0.00002 0.00006 0.00401 -0.00048 0.00433 -0.00051 -53.08980 87.19880 -53.29201 62.52085 62.11928 8.50288 -28.78690 8.56689 -21.96882 -21.91717 -8.82624 -18.03306 -17.71275 5.66652 5.23787 -6.11832 -6.07785 -5.86502 -5.79642 7.88871 0.94033 0.91404 7.53935 0.88195 0.86081 -2.66406 -2.54989 44.72765 -0.51128 0.15100 0.06942 -0.00699 -0.00733 0.03018 2.68021 0.21634 -0.03315 1.34433 0.05320 0.09140 0.24871 4.50974 -2.16039 4.86331 -2.26700 -18.94376 31.11470 -19.01592 22.30900 22.16571 3.03404 -10.27188 3.05688 -7.83902 -7.82059 -3.14942 -6.43465 -6.32035 2.02196 1.86900 -2.18317 -2.16873 -2.09279 -2.06831 2.81489 0.33553 0.32615 2.69023 0.31470 0.30716 -0.95060 -0.90987 15.95994 -0.18244 0.05388 0.02477 -0.00250 -0.00262 0.01077 0.95636 0.07720 -0.01183 0.47969 0.01898 0.03261 0.08875 1.60919 -0.77088 1.73535 -0.80892 -17.70885 29.08639 -17.77630 20.85471 20.72076 2.83626 -9.60228 2.85761 -7.32801 -7.31078 -2.94412 -6.01518 -5.90834 1.89015 1.74717 -2.04085 -2.02735 -1.95636 -1.93348 2.63139 0.31366 0.30489 2.51486 0.29419 0.28714 -0.88864 -0.85055 14.91954 -0.17055 0.05037 0.02315 -0.00233 -0.00244 0.01007 0.89402 0.07216 -0.01106 0.44842 0.01775 0.03049 0.08296 1.50429 -0.72063 1.62222 -0.75619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.078518 -0.219794 0.078560 -0.173030 -0.171784 0.006958 0.032369 0.006722 -0.008017 -0.006636 -0.060815 0.011484 0.010872 -0.016536 -0.015617 0.009928 0.008388 0.009559 0.008092 -0.020287 0.000955 0.000537 -0.019501 0.000978 0.000619 0.000309 0.000496 -0.064660 -0.002310 -0.000545 -0.000079 -0.000171 0.000028 0.000279 -0.002934 -0.000293 -0.000914 -0.001794 -0.001323 -0.000893 -0.001669 -0.015653 0.000885 -0.016607 0.000873 0.036753 -0.138382 0.036554 -0.096131 -0.094355 -0.001875 -0.027663 -0.001934 0.008791 0.008575 -0.027992 0.006868 0.006506 -0.014544 -0.013347 0.005571 0.006275 0.004503 0.005176 -0.014873 0.000114 0.000439 -0.012539 0.000025 0.000264 0.000198 -0.000172 -0.049118 -0.004230 -0.000409 -0.000057 0.000211 -0.000303 0.000069 -0.002947 -0.001136 -0.001665 0.000331 -0.000051 0.000967 0.001892 -0.008995 0.001334 -0.010781 0.001113 -0.115271 0.358176 -0.115114 0.269161 0.266139 -0.005083 -0.004706 -0.004788 -0.000774 -0.001939 0.088807 -0.018352 -0.017377 0.031080 0.028964 -0.015499 -0.014663 -0.014062 -0.013268 0.035160 -0.001069 -0.000975 0.032041 -0.001003 -0.000882 -0.000506 -0.000325 0.113778 0.006540 0.000954 0.000136 -0.000040 0.000275 -0.000348 0.005881 0.001429 0.002579 0.001463 0.001374 -0.000075 -0.000223 0.024648 -0.002219 0.027388 -0.001986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.010281 0.010764 0.004181 0.009619 0.004396 -0.004054 0.000454 0.003982 0.018485 -0.018617 0.002962 -0.000182 0.000622 0.000298 -0.002534 0.002071 0.001780 -0.001105 -0.000909 0.000359 0.001362 0.000915 -0.002429 -0.001258 -0.000856 0.003324 -0.003146 -0.000877 0.000572 0.000290 0.000814 0.000594 0.000492 0.001314 0.000005 -0.000063 0.000329 0.000558 0.000014 0.000357 0.001537 -0.004066 -0.002399 0.002609 0.002271 0.005258 -0.025555 0.010685 -0.014536 -0.019535 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0.0088 -2.976 -1.707 4.683 -1.062 -0.609 1.671 -0.993 -0.569 1.562 8 H 1 0.8471 -0.5049 -0.1661 -0.0364 -0.3669 0.9296 0.5302 0.7814 0.3292 -0.0204 -0.0032 0.0236 -10.899 -1.711 12.61 -3.889 -0.611 4.5 -3.636 -0.571 4.206 9 H 1 0.8294 0.4998 0.2497 -0.0437 -0.3877 0.9208 -0.557 0.7746 0.2997 -0.0203 -0.0033 0.0236 -10.811 -1.756 12.568 -3.858 -0.627 4.484 -3.606 -0.586 4.192 10 H 1 0.9987 0.0029 0.051 -0.0225 0.9215 0.3876 -0.0458 -0.3883 0.9204 -0.0612 -0.0533 0.1145 -2.36 -2.055 4.415 -0.842 -0.733 1.575 -0.787 -0.685 1.473 11 N 14 0.035 -0.3327 0.9424 0.416 0.8622 0.289 0.9087 -0.3819 -0.1686 -0.022 0.0102 0.0118 -2.953 1.369 1.584 -1.054 0.488 0.565 -0.985 0.457 0.528 12 C 13 0.0045 -0.3305 0.9438 -0.4208 0.8555 0.3016 0.9071 0.3985 0.1352 -0.0207 0.0096 0.0112 -2.78 1.283 1.497 -0.992 0.458 0.534 -0.927 0.428 0.499 13 C 13 -0.3393 0.8816 0.328 0.938 0.3433 0.0477 0.0705 -0.3238 0.9435 -0.0213 -0.0162 0.0375 -2.86 -2.176 5.036 -1.021 -0.776 1.797 -0.954 -0.726 1.68 14 C 13 0.3148 0.897 0.3103 0.9472 -0.2757 -0.1638 0.0613 -0.3455 0.9364 -0.0204 -0.0153 0.0357 -2.743 -2.053 4.796 -0.979 -0.733 1.711 -0.915 -0.685 1.6 15 C 13 0.0537 -0.3176 0.9467 -0.5095 0.8067 0.2995 0.8588 0.4984 0.1185 -0.0182 0.0072 0.011 -2.44 0.963 1.477 -0.871 0.344 0.527 -0.814 0.321 0.493 16 C 13 0.0602 -0.3147 0.9473 0.7471 -0.6152 -0.2519 0.662 0.7228 0.1981 -0.0173 0.0073 0.01 -2.321 0.976 1.345 -0.828 0.348 0.48 -0.774 0.326 0.448 17 C 13 0.0409 -0.3553 0.9338 0.4945 0.8193 0.2901 0.8682 -0.4499 -0.2092 -0.0173 0.0068 0.0105 -2.323 0.911 1.411 -0.829 0.325 0.504 -0.775 0.304 0.471 18 C 13 0.0409 -0.3514 0.9353 0.7224 0.6571 0.2153 0.6903 -0.6669 -0.2807 -0.0164 0.0068 0.0095 -2.199 0.919 1.281 -0.785 0.328 0.457 -0.734 0.306 0.427 19 C 13 -0.6699 0.6909 0.2719 0.7395 0.6536 0.1613 0.0663 -0.3091 0.9487 -0.0225 -0.019 0.0415 -3.013 -2.55 5.563 -1.075 -0.91 1.985 -1.005 -0.851 1.856 20 C 13 0.0838 -0.3789 0.9216 -0.6092 0.7124 0.3483 0.7886 0.5907 0.1711 -0.0012 -8.0E-4 0.0021 -0.645 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NGot= 1572864000 LenX= 1572438528 LenY= 1572231048 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. 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_TMA_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 9 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 30 30 30 31 31 31 35 35 38 38 38 41 42 44 2 5 6 3 7 4 8 9 11 10 11 41 28 14 28 44 15 28 42 15 17 19 20 21 44 20 22 23 24 42 23 25 26 27 29 35 31 35 38 32 33 34 36 37 39 40 41 45 43 45 1.4088 1.3692 1.0913 1.4076 1.0896 1.3698 1.0913 1.0867 1.3942 1.0869 1.3944 3.0159 1.4415 1.418 1.5772 1.3979 1.4167 1.5756 1.3974 1.4824 1.3904 1.3902 1.3936 1.0921 1.3978 1.3975 1.0926 1.3939 1.0923 1.3983 1.3978 1.0926 1.0924 1.0924 2.6609 1.1132 1.4452 1.4425 1.4435 1.1012 1.1012 1.1125 1.1012 1.1013 1.1013 1.1015 1.1114 2.6911 1.093 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 28 31 31 35 30 30 30 32 32 33 29 29 29 30 30 36 30 30 30 39 39 40 9 9 38 13 13 18 12 12 16 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 42 42 44 44 44 45 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 41 5 28 28 28 44 44 28 42 42 15 17 17 14 19 19 21 44 44 20 22 22 24 42 42 23 25 25 17 26 26 19 27 27 12 13 29 13 29 29 35 35 38 38 32 33 34 33 34 34 30 36 37 36 37 37 39 40 41 40 41 41 38 45 45 18 43 43 16 45 45 44 120.9241 120.905 118.1648 117.0011 121.4956 121.5025 120.8851 120.9063 118.2025 122.0446 122.2961 115.6024 122.0506 122.2505 115.5932 69.1199 116.6329 121.7721 121.4943 106.0564 118.1228 135.3977 106.3547 118.3481 135.2132 111.2359 121.4326 127.3013 110.9944 121.3767 127.6248 119.8994 120.2838 119.8149 119.2654 120.7709 119.9608 119.8674 120.2698 119.8625 119.1801 120.8552 119.962 120.2471 119.9297 119.8216 120.3307 119.88 119.786 127.3519 127.232 93.7084 105.1917 95.1917 75.2961 149.0065 112.3162 112.5551 112.8933 110.0274 109.9942 113.4014 107.6983 107.7456 107.7808 113.5605 107.1398 107.7861 110.1791 110.1445 107.8203 110.219 110.0779 113.4528 107.7857 107.5362 107.5658 159.9917 40.3933 151.9063 120.4667 121.0101 118.5155 120.6443 121.1863 118.1544 92.1379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 11 3 3 9 9 1 1 10 10 4 4 4 4 4 5 5 5 28 28 44 44 14 14 14 44 44 44 14 14 28 28 28 28 42 42 15 15 15 42 42 42 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 44 44 20 20 21 21 14 14 22 22 24 24 42 42 23 23 24 24 15 15 25 25 11 12 13 28 28 28 35 35 35 38 38 38 31 31 31 38 38 38 31 31 31 35 35 35 30 30 39 39 40 40 9 38 12 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 38 38 38 38 38 38 41 41 44 44 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 9 9 11 11 11 11 11 11 11 11 41 41 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 44 44 44 44 15 15 15 15 28 28 28 28 28 28 42 42 42 42 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 44 44 44 44 20 20 20 20 23 23 23 23 42 42 42 42 23 23 23 23 29 29 29 35 35 35 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 45 45 45 45 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 41 41 5 28 5 28 4 28 4 28 38 45 12 13 29 12 13 29 15 17 15 17 11 13 29 11 13 29 16 45 16 45 14 19 14 19 11 12 29 11 12 29 18 43 18 43 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 45 12 45 16 26 16 26 19 27 19 27 13 43 13 43 18 27 18 27 35 35 35 30 36 37 32 33 34 32 33 34 29 36 37 29 36 37 39 40 41 39 40 41 9 45 9 45 9 45 44 44 41 41 0.4589 -179.8466 179.5524 -0.7531 176.3536 0.2556 -2.7642 -178.8622 -0.3811 178.701 179.9244 -0.9934 176.7197 -0.4151 -2.3867 -179.5215 110.5566 -72.1289 1.0964 -175.3062 -176.2107 7.3867 -1.0162 175.3972 -177.3494 -0.9361 -48.144 173.1726 22.7555 -163.5089 122.1679 -153.473 20.2626 -54.0606 4.1388 -173.9999 177.8101 -0.3285 171.0293 -3.8057 72.3416 -1.0125 -175.8475 -99.7002 0.6924 -177.8712 172.0156 -6.548 0.2714 -179.0456 177.4401 -1.8769 -172.7146 2.1287 -89.3431 10.8233 -174.3334 94.1949 1.5862 -177.3889 177.7284 -1.2468 -2.9319 176.3318 175.0715 -5.6648 -0.2257 179.1429 -178.0445 1.3241 0.7992 -179.8038 -178.3957 1.0013 179.4208 -0.1239 -0.0645 -179.6092 -0.5075 178.0987 -179.9933 -1.387 0.4247 179.9698 -178.9492 0.596 178.9483 -0.3954 -0.8657 179.7906 -0.252 178.7483 179.934 -1.0657 0.5874 179.9318 -178.8151 0.5292 -41.9821 86.0698 -169.5596 -47.3166 -169.2074 74.9905 -175.6592 -57.1725 63.5949 55.5983 174.085 -65.1476 -61.9617 58.2232 177.0461 66.6037 -173.2114 -54.3885 -177.5638 -58.8001 61.7862 53.9948 172.7585 -66.6553 150.3541 -94.9498 28.2011 142.8972 -87.6507 27.0454 -115.7038 92.9621 58.9689 -119.6294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00052 0.00076 0.00122 0.00232 0.00303 0.00325 0.00489 0.00532 0.00558 0.00788 0.00901 0.01033 0.01178 0.01336 0.01397 0.01452 0.01545 0.01589 0.01674 0.01784 0.01797 0.01809 0.01869 0.02004 0.02144 0.02227 0.02335 0.02389 0.02430 0.02496 0.02535 0.02583 0.02594 0.02694 0.02759 0.02915 0.02946 0.02960 0.03000 0.03259 0.04125 0.04981 0.05441 0.06040 0.06139 0.06215 0.06876 0.08045 0.08902 0.09793 0.10571 0.10689 0.10945 0.11108 0.11282 0.11497 0.11882 0.11889 0.12040 0.12223 0.12227 0.12387 0.12736 0.12786 0.13108 0.14085 0.14357 0.15152 0.15837 0.16986 0.18485 0.18634 0.18751 0.18867 0.19056 0.19224 0.19338 0.19363 0.19549 0.19987 0.21137 0.22076 0.23706 0.27544 0.28037 0.28728 0.28956 0.31066 0.31472 0.31595 0.32326 0.33351 0.33458 0.33704 0.33959 0.34080 0.34156 0.34208 0.34710 0.35535 0.36187 0.36260 0.36281 0.36387 0.36428 0.36501 0.36534 0.36632 0.36721 0.36807 0.37084 0.37124 0.37636 0.38371 0.39248 0.39569 0.40858 0.41693 0.42575 0.43483 0.46653 0.47042 0.47739 0.48236 0.48649 0.51862 0.52134 0.55100 Angle between quadratic step and forces= 71.40 degrees. 1 2 0.00052582 0.00000014 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.66218 2.58735 2.06222 2.65990 2.05908 2.58848 2.06224 2.05357 2.63459 2.05391 2.63495 5.69922 2.72403 2.67962 2.98046 2.64168 2.67716 2.97738 2.64063 2.80126 2.62750 2.62717 2.63344 2.06386 2.64145 2.64091 2.06466 2.63404 2.06407 2.64240 2.64144 2.06477 2.06427 2.06435 5.02846 2.10366 2.73095 2.72586 2.72774 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-3.02323 -0.94935 -3.09870 -1.02587 1.07871 0.94283 3.01566 -1.16295 2.62402 -1.65734 0.49203 2.49385 -1.53000 0.47183 -2.01931 1.62227 1.02949 -2.08760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001993 0.000526 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.459607e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 455 A 432 A 432 729 455 81 80 1840.1860275658 45 45 45 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 -0.0405051842 0.000000 1.408764 0.000000 2.401324 1.407557 0.000000 2.751439 2.415959 1.369766 0.000000 1.369168 2.416962 2.752594 2.372924 0.000000 1.091278 2.180533 3.406074 3.842082 2.115658 0.000000 2.185355 1.089620 2.184335 3.407614 3.408292 2.538557 0.000000 3.406204 2.179469 1.091293 2.116612 3.843182 4.335569 2.537512 0.000000 3.836137 3.413541 2.153310 1.086703 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2.420139 0.000000 5.961935 7.113405 7.158517 6.157891 4.734719 6.190210 8.085856 8.160927 6.502022 3.881648 4.824074 4.834688 2.426785 4.251602 2.779554 6.985407 5.294563 0.000000 6.928243 7.818282 7.462697 6.207803 5.562985 7.443853 8.887613 8.324177 6.188906 4.986990 5.074065 3.735824 2.447593 2.578063 1.390239 5.296149 3.175565 2.421674 0.000000 7.804593 7.971806 6.976467 5.707074 6.683599 8.715908 8.981511 7.346351 5.036341 6.809575 5.484368 2.813089 4.769223 2.405429 3.818698 1.393556 1.397510 6.590905 4.563126 0.000000 7.707912 7.495570 6.303502 5.260120 6.864038 8.716771 8.374175 6.370158 4.402764 7.301384 5.565371 3.415246 5.877239 3.871359 5.343208 1.092146 3.408752 8.068499 6.378332 2.156876 0.000000 8.198448 8.705520 7.949571 6.607759 6.902225 8.956396 9.777311 8.546041 6.171081 6.694573 5.942434 3.441871 4.208513 2.163643 2.857934 3.408894 1.092572 5.304996 2.950516 2.161439 4.308365 0.000000 6.979203 8.038168 7.900222 6.757149 5.668240 7.317704 9.062546 8.846000 6.916040 4.900785 5.490597 4.772472 2.809432 3.820098 2.404472 6.591584 4.562784 1.393875 1.397791 5.941477 7.682044 4.328116 0.000000 6.363174 7.597382 7.801352 6.915026 5.263154 6.424806 8.500316 8.829873 7.350465 4.331159 5.571322 5.877737 3.414041 5.342773 3.871757 8.068584 6.376913 1.092261 3.409828 7.681468 9.148900 6.340830 2.156917 0.000000 7.915808 8.743760 8.293241 6.994132 6.548500 8.467570 9.822229 9.097102 6.852645 6.017337 5.953639 4.218147 3.440692 2.865383 2.164422 5.309427 2.955017 3.410174 1.092630 4.331682 6.345002 2.371384 2.161752 4.308868 0.000000 8.875819 9.015805 7.992375 6.749560 7.764396 9.783861 10.009064 8.303394 6.035933 7.873367 6.570511 3.905435 5.782341 3.396355 4.724303 2.157380 2.159779 7.453740 5.273208 1.092364 2.482988 2.486402 6.670584 8.534582 4.843921 0.000000 7.994990 9.091933 8.986150 7.848771 6.707065 8.269184 10.102959 9.935738 7.995795 5.889281 6.578819 5.786721 3.901809 4.727040 3.395458 7.455405 5.274589 2.157171 2.159684 6.671847 8.536152 4.842454 1.092405 2.482044 2.486159 7.289909 0.000000 3.737924 4.276726 3.740884 2.477490 2.474307 4.588428 5.366040 4.593117 2.638004 2.628796 1.441494 1.577193 1.575563 2.394865 2.397175 3.970525 3.732853 3.969358 3.736410 4.350424 4.893561 4.548748 4.351132 4.892791 4.554994 5.438800 5.440313 0.000000 4.254623 5.098428 5.025987 4.161573 3.200584 4.720134 6.043640 5.944197 4.591579 2.837928 3.107206 3.213675 2.726672 3.402000 3.174854 4.942164 4.380993 4.245572 4.069513 5.062783 5.803587 4.932663 4.524139 5.045505 4.781836 5.986946 5.456608 2.660947 0.000000 5.114698 5.555193 5.368268 4.756783 4.471334 5.610452 6.325865 6.042375 5.061757 4.477719 4.249830 4.131150 4.685053 4.551463 4.892747 4.936393 5.117484 6.368302 5.827438 5.292773 5.476637 5.759843 6.496406 7.171738 6.302149 6.042056 7.370094 4.115418 2.145607 0.000000 6.234216 6.615997 6.187456 5.358062 5.410717 6.836502 7.458909 6.777809 5.389503 5.392295 4.890440 3.888193 4.853463 4.027866 4.640266 4.121644 4.218966 6.555869 5.476680 4.264007 4.634021 4.781517 6.378301 7.465932 5.714376 4.859812 7.183547 4.377526 2.735149 1.445155 0.000000 6.850911 7.039820 6.506799 5.769304 6.149610 7.498447 7.811876 6.943863 5.690897 6.267594 5.542992 4.464689 5.792877 4.725616 5.544132 4.150822 4.722699 7.609302 6.418926 4.442918 4.405243 5.327109 7.399974 8.539229 6.574691 4.888426 8.202000 5.134232 3.756175 2.095481 1.101171 0.000000 6.958279 7.484614 7.154073 6.298580 6.077335 7.459172 8.330871 7.804152 6.365334 5.881362 5.673917 4.583189 5.198166 4.410301 4.834277 4.830578 4.466596 6.554652 5.413322 4.681155 5.388418 4.790116 6.249964 7.416387 5.542554 5.149904 6.928243 5.032782 3.064409 2.095125 1.101248 1.778380 0.000000 6.116270 6.487069 5.903917 4.889134 5.140281 6.826881 7.419783 6.495803 4.774529 5.145851 4.400669 2.912574 4.138903 2.975062 3.767947 3.151127 3.140096 5.985469 4.680311 3.223834 3.814537 3.793070 5.718552 6.973390 4.886054 3.922841 6.559885 3.652032 2.615105 2.145539 1.112536 1.788046 1.788509 0.000000 4.584744 5.367999 5.411133 4.745736 3.788754 4.928913 6.196580 6.276516 5.227462 3.484783 3.863228 4.098101 3.835038 4.332889 4.224149 5.500486 5.142017 5.175724 5.024611 5.674359 6.241930 5.667176 5.444263 5.885760 5.649595 6.514581 6.298724 3.660385 1.113210 1.442461 2.398389 3.349802 2.639804 2.745787 0.000000 5.524529 6.404372 6.494486 5.790402 4.690773 5.753858 7.216983 7.373525 6.235340 4.200571 4.820868 4.776124 4.273330 4.707144 4.451396 6.065364 5.365496 5.182064 4.970678 6.011867 6.835295 5.693561 5.305088 5.828083 5.492612 6.751928 6.017414 4.432465 1.781674 2.095031 2.649955 3.637860 2.411140 3.097107 1.101181 0.000000 3.963224 4.829923 5.142001 4.721929 3.418383 4.125283 5.551444 6.047673 5.399041 3.110611 3.858371 4.761965 4.242496 5.159217 4.916608 6.336514 6.099490 5.439031 5.728275 6.632289 7.047479 6.660576 5.951190 6.005172 6.467523 7.517890 6.811771 4.018808 1.789179 2.094711 3.352105 4.176271 3.637900 3.758991 1.101326 1.779833 0.000000 4.382423 4.503209 4.190657 3.761674 3.970872 5.024872 5.219785 4.741985 4.077947 4.324024 3.632393 3.953038 4.882718 4.791842 5.301722 4.718668 5.469238 6.878305 6.454110 5.434695 5.118253 6.305593 7.155127 7.694190 7.011061 6.258206 8.128754 3.882159 2.780158 1.443459 2.402567 2.633263 3.351828 2.762683 2.405044 3.353935 2.629854 0.000000 3.724507 3.855764 3.852199 3.740645 3.609555 4.232581 4.447674 4.456227 4.307078 4.010853 3.623475 4.634335 5.190693 5.540454 5.851123 5.678044 6.370482 7.052920 6.994885 6.428530 6.087161 7.200959 7.523210 7.758542 7.665690 7.297832 8.506292 4.212648 3.094761 2.096511 3.355915 3.637347 4.177511 3.770091 2.628416 3.614019 2.369792 1.101332 0.000000 5.232378 5.120152 4.677157 4.364050 4.946954 5.895322 5.721748 5.006815 4.514083 5.387715 4.502695 4.565682 5.844189 5.430334 6.138593 4.796130 5.906638 7.905923 7.296435 5.621751 4.965261 6.764423 8.099165 8.752827 7.755302 6.324228 9.059440 4.753514 3.800484 2.094846 2.658173 2.409246 3.635681 3.127348 3.352741 4.171234 3.611589 1.101450 1.779664 0.000000 4.010166 4.054078 3.483006 2.817861 3.440955 4.833891 4.902722 4.047838 3.015895 3.926071 2.779180 3.003180 4.205254 4.033450 4.646862 3.931687 4.804219 6.407047 5.913031 4.757801 4.399647 5.735391 6.681830 7.280871 6.495706 5.670786 7.706394 2.993804 2.697224 2.143741 2.736451 3.046684 3.762490 2.632648 2.778302 3.797281 3.097240 1.111363 1.784840 1.785272 0.000000 4.633088 5.735538 5.762219 4.791532 3.371950 4.970244 6.726466 6.770765 5.209338 2.610507 3.449191 3.892541 1.397363 3.694203 2.416527 6.228519 4.958613 1.398297 2.804650 6.097956 7.274246 5.256340 2.421374 2.160839 3.897215 7.074456 3.410055 2.749576 3.397571 5.521577 5.870931 6.882109 6.081636 5.299326 4.400793 4.685020 4.574449 5.805647 5.915558 6.845885 5.256818 0.000000 3.956340 5.147069 5.389701 4.630905 2.866644 4.153472 6.060798 6.431605 5.229553 2.050853 3.315121 4.484051 2.172753 4.560869 3.420358 6.898401 5.890050 2.146860 3.896977 6.935758 7.896729 6.277600 3.400258 2.464033 4.989367 7.954869 4.295697 3.083622 3.760111 5.819966 6.398874 7.388077 6.685773 5.929136 4.658995 5.048848 4.575018 5.947724 5.859713 7.016991 5.429751 1.092964 0.000000 5.708600 5.671018 4.588661 3.365708 4.767309 6.709477 6.648828 4.925768 2.655221 5.191920 3.451038 1.397918 3.894247 2.415283 3.696724 1.397793 2.802409 6.229594 4.961997 2.420829 2.159780 3.894878 6.099870 7.275398 5.262311 3.409749 7.077158 2.753419 4.096020 4.344184 3.925808 4.155648 4.777367 2.989675 4.748366 5.486659 5.431854 3.912177 4.724969 4.195786 2.941805 5.275334 5.801610 0.000000 5.352417 5.065845 3.862723 2.814902 4.635863 6.399860 5.962174 4.030103 1.993748 5.264714 3.322956 2.174425 4.492215 3.420355 4.567261 2.141791 3.893678 6.904555 5.896509 3.396236 2.456294 4.985910 6.941539 7.903313 6.285281 4.291017 7.960986 3.093452 4.488539 4.486864 4.303497 4.387594 5.286868 3.560850 5.026055 5.900601 5.548487 3.708656 4.404896 3.861874 2.691122 5.807468 6.160616 1.092151 0.000000 C20H22BN2(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 0 0 0 279.03839999999985 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,44,42,5,4,14,15,12,13,28,11;31,35,38,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:45nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBHNCHHHCHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;;s30;s31;s31;s31;s29s30;s35;s35;s30;s38;s38;s38;s13s18;s42;s12s16;s44;/rC:3.6189,1.7265,.0175;4.4391,.8603,-.7321;3.7915,-.0958,-1.5368;2.4245,-.1743,-1.5734;2.2546,1.6255,-.0363;4.0539,2.4868,.6682;5.5258,.9308,-.6944;4.3645,-.7847,-2.1597;1.9042,-.8694,-2.2268;1.6057,2.2447,.5777;1.6095,.6699,-.8206;-.6503,-.7907,-1.1106;-.8871,1.5674,-.3008;-1.9896,-.5061,-.742;-2.1374,.9012,-.3002;-1.3278,-3.0814,-1.5506;-2.9751,-1.4863,-.7765;-2.0317,3.5884,.4025;-3.3071,1.5575,.0656;-2.6389,-2.7788,-1.188;-1.0694,-4.0957,-1.8622;-4.0008,-1.2585,-.4769;-3.2476,2.9073,.4241;-1.9967,4.6475,.6674;-4.2664,1.0346,.0661;-3.4059,-3.5561,-1.2181;-4.1608,3.433,.7122;.1768,.5135,-.7905;.0922,.21,1.8517;.8172,-1.6423,2.656;-.3688,-2.4288,2.4044;-.1161,-3.5005,2.3972;-1.1066,-2.2641,3.2052;-.8601,-2.1897,1.4353;.5259,-.2346,2.7755;-.1974,-.0641,3.5882;1.4437,.3234,3.0186;1.8751,-1.9188,1.7137;2.7727,-1.3326,1.9663;2.1476,-2.9852,1.7532;1.6044,-1.6805,.6624;-.8571,2.9224,.0392;.077,3.4892,.0119;-.3388,-2.0946,-1.507;.6832,-2.3774,-1.7682; 0.3059960 0.2347425 0.1876569 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= 454 454 454 454 454 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -908.793178223228 -908.793178223 1 0.7892 8.983588465538e+02 -5.782782619964e+03 2.135485072805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572438528 LenY= 1572231048 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. 0.7892 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13558 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.66D-14 1.00D-09 XBig12= 4.67D+02 1.37D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.66D-14 1.00D-09 XBig12= 5.57D+01 2.50D+00. 135 vectors produced by pass 2 Test12= 5.66D-14 1.00D-09 XBig12= 1.66D+00 2.20D-01. 135 vectors produced by pass 3 Test12= 5.66D-14 1.00D-09 XBig12= 3.57D-02 2.50D-02. 135 vectors produced by pass 4 Test12= 5.66D-14 1.00D-09 XBig12= 3.87D-04 2.38D-03. 135 vectors produced by pass 5 Test12= 5.66D-14 1.00D-09 XBig12= 3.66D-06 1.77D-04. 135 vectors produced by pass 6 Test12= 5.66D-14 1.00D-09 XBig12= 3.14D-08 1.45D-05. 74 vectors produced by pass 7 Test12= 5.66D-14 1.00D-09 XBig12= 3.06D-10 1.45D-06. 18 vectors produced by pass 8 Test12= 5.66D-14 1.00D-09 XBig12= 2.54D-12 9.56D-08. 3 vectors produced by pass 9 Test12= 5.66D-14 1.00D-09 XBig12= 2.20D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1040 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.367 14.633 272.036 -20.229 40.742 153.554 376.184 10.596 303.723 -20.140 49.122 185.157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C H H H H H N C C C C C C C C C H H C H H H H B H N C H H H C H H C H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 -0.04699 0.08016 -0.04773 0.05698 0.05554 0.00188 -0.00662 0.00196 -0.00473 -0.00467 -0.02420 -0.01755 -0.01592 0.00519 0.00498 -0.00564 -0.00561 -0.00531 -0.00515 0.00711 0.00024 0.00022 0.00665 0.00022 0.00021 -0.00058 -0.00055 0.03025 -0.00006 0.00064 0.00012 -0.00000 0.00000 0.00001 0.00130 0.00002 0.00006 0.00037 0.00002 0.00002 0.00005 0.00680 -0.00062 0.00786 -0.00065 -52.82225 90.11797 -53.65251 64.05328 62.43892 8.41589 -29.61034 8.77130 -21.13292 -20.85430 -7.81960 -19.72986 -17.90051 5.83835 5.59540 -6.34011 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0.640 1.834 2.095 14 0.660 1.770 1.760 15 0.670 1.742 1.646 16 0.671 1.736 1.626 17 0.672 1.733 1.614 18 0.681 1.707 1.521 19 0.690 1.680 1.435 20 0.716 1.606 1.238 21 0.743 1.531 1.075 22 0.775 1.446 0.922 23 0.788 1.412 0.870 24 0.792 1.403 0.856 25 0.794 1.397 0.847 26 0.797 1.389 0.836 27 0.814 1.347 0.777 28 0.819 1.337 0.764 29 0.861 1.237 0.644 30 0.940 1.069 0.480 31 0.966 1.016 0.437 32 0.976 0.996 0.422 0.140503e+25 24.147687 55.602104 0.457420e+09 8.660315 19.941113 0.200000e+01 0.301030 0.693147 0.205452e+09 8.312710 19.140721 0.747536e+07 6.873632 15.827122 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1498 0.3775 -0.6837 1.3900 -120.8300 -127.9760 -144.6440 2.7740 -5.7765 9.2982 10.3200 3.1740 -13.4940 2.7740 -5.7765 9.2982 14.5937 -4.1970 -1.4526 -5.9821 3.0795 2.4809 7.9589 -0.1773 4.3289 10.9318 -4053.6418 -2976.5943 -1788.4145 25.0847 -56.9145 3.7837 85.3502 -64.2313 39.3537 -1201.5187 -1061.3774 -844.7607 72.5746 -2.9776 4.8884 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Gaussian 16 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 129 C1[X(C20H22BN2)] 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 0 0 0 279.03839999999985 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chk=24_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_TMA_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1158 A 1021 A 1021 1547 1158 81 80 1840.1860275658 45 45 45 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 -0.0405051842 0.000000 1.408764 0.000000 2.401324 1.407557 0.000000 2.751439 2.415959 1.369766 0.000000 1.369168 2.416962 2.752594 2.372924 0.000000 1.091278 2.180533 3.406074 3.842082 2.115658 0.000000 2.185355 1.089620 2.184335 3.407614 3.408292 2.538557 0.000000 3.406204 2.179469 1.091293 2.116612 3.843182 4.335569 2.537512 0.000000 3.836137 3.413541 2.153310 1.086703 3.338522 4.926194 4.324974 2.462728 0.000000 2.152982 3.414621 3.837538 3.338993 1.086882 2.461793 4.325615 4.927627 4.201403 0.000000 2.419987 2.837351 2.420870 1.394163 1.394357 3.390104 3.926965 3.391082 2.105702 2.105913 0.000000 5.082783 5.363831 4.515984 3.169925 3.928100 6.002982 6.424975 5.123351 2.788777 4.141641 2.706319 0.000000 4.520060 5.390186 5.116985 3.952163 3.153305 5.118405 6.456389 6.047100 4.175953 2.728490 2.703445 2.504456 0.000000 6.084118 6.572295 5.849920 4.503967 4.801479 6.889855 7.651642 6.516319 4.183084 4.715327 3.787180 1.417995 2.389397 0.000000 5.823861 6.590776 6.138040 4.856821 4.459090 6.464093 7.673358 6.969583 4.814679 4.072667 3.789938 2.393915 1.416691 1.482365 0.000000 7.074220 7.033091 5.926349 4.746771 6.105816 8.055519 7.987659 6.168334 3.974402 6.442209 4.820091 2.428978 4.833950 2.779228 4.252049 0.000000 7.377901 7.776808 6.949736 5.613575 6.130270 8.202440 8.838211 7.501693 5.127490 6.061174 5.066549 2.449554 3.729720 1.390413 2.574632 2.420139 0.000000 5.961935 7.113405 7.158517 6.157891 4.734719 6.190210 8.085856 8.160927 6.502022 3.881648 4.824074 4.834688 2.426785 4.251602 2.779554 6.985407 5.294563 0.000000 6.928243 7.818282 7.462697 6.207803 5.562985 7.443853 8.887613 8.324177 6.188906 4.986990 5.074065 3.735824 2.447593 2.578063 1.390239 5.296149 3.175565 2.421674 0.000000 7.804593 7.971806 6.976467 5.707074 6.683599 8.715908 8.981511 7.346351 5.036341 6.809575 5.484368 2.813089 4.769223 2.405429 3.818698 1.393556 1.397510 6.590905 4.563126 0.000000 7.707912 7.495570 6.303502 5.260120 6.864038 8.716771 8.374175 6.370158 4.402764 7.301384 5.565371 3.415246 5.877239 3.871359 5.343208 1.092146 3.408752 8.068499 6.378332 2.156876 0.000000 8.198448 8.705520 7.949571 6.607759 6.902225 8.956396 9.777311 8.546041 6.171081 6.694573 5.942434 3.441871 4.208513 2.163643 2.857934 3.408894 1.092572 5.304996 2.950516 2.161439 4.308365 0.000000 6.979203 8.038168 7.900222 6.757149 5.668240 7.317704 9.062546 8.846000 6.916040 4.900785 5.490597 4.772472 2.809432 3.820098 2.404472 6.591584 4.562784 1.393875 1.397791 5.941477 7.682044 4.328116 0.000000 6.363174 7.597382 7.801352 6.915026 5.263154 6.424806 8.500316 8.829873 7.350465 4.331159 5.571322 5.877737 3.414041 5.342773 3.871757 8.068584 6.376913 1.092261 3.409828 7.681468 9.148900 6.340830 2.156917 0.000000 7.915808 8.743760 8.293241 6.994132 6.548500 8.467570 9.822229 9.097102 6.852645 6.017337 5.953639 4.218147 3.440692 2.865383 2.164422 5.309427 2.955017 3.410174 1.092630 4.331682 6.345002 2.371384 2.161752 4.308868 0.000000 8.875819 9.015805 7.992375 6.749560 7.764396 9.783861 10.009064 8.303394 6.035933 7.873367 6.570511 3.905435 5.782341 3.396355 4.724303 2.157380 2.159779 7.453740 5.273208 1.092364 2.482988 2.486402 6.670584 8.534582 4.843921 0.000000 7.994990 9.091933 8.986150 7.848771 6.707065 8.269184 10.102959 9.935738 7.995795 5.889281 6.578819 5.786721 3.901809 4.727040 3.395458 7.455405 5.274589 2.157171 2.159684 6.671847 8.536152 4.842454 1.092405 2.482044 2.486159 7.289909 0.000000 3.737924 4.276726 3.740884 2.477490 2.474307 4.588428 5.366040 4.593117 2.638004 2.628796 1.441494 1.577193 1.575563 2.394865 2.397175 3.970525 3.732853 3.969358 3.736410 4.350424 4.893561 4.548748 4.351132 4.892791 4.554994 5.438800 5.440313 0.000000 4.254623 5.098428 5.025987 4.161573 3.200584 4.720134 6.043640 5.944197 4.591579 2.837928 3.107206 3.213675 2.726672 3.402000 3.174854 4.942164 4.380993 4.245572 4.069513 5.062783 5.803587 4.932663 4.524139 5.045505 4.781836 5.986946 5.456608 2.660947 0.000000 5.114698 5.555193 5.368268 4.756783 4.471334 5.610452 6.325865 6.042375 5.061757 4.477719 4.249830 4.131150 4.685053 4.551463 4.892747 4.936393 5.117484 6.368302 5.827438 5.292773 5.476637 5.759843 6.496406 7.171738 6.302149 6.042056 7.370094 4.115418 2.145607 0.000000 6.234216 6.615997 6.187456 5.358062 5.410717 6.836502 7.458909 6.777809 5.389503 5.392295 4.890440 3.888193 4.853463 4.027866 4.640266 4.121644 4.218966 6.555869 5.476680 4.264007 4.634021 4.781517 6.378301 7.465932 5.714376 4.859812 7.183547 4.377526 2.735149 1.445155 0.000000 6.850911 7.039820 6.506799 5.769304 6.149610 7.498447 7.811876 6.943863 5.690897 6.267594 5.542992 4.464689 5.792877 4.725616 5.544132 4.150822 4.722699 7.609302 6.418926 4.442918 4.405243 5.327109 7.399974 8.539229 6.574691 4.888426 8.202000 5.134232 3.756175 2.095481 1.101171 0.000000 6.958279 7.484614 7.154073 6.298580 6.077335 7.459172 8.330871 7.804152 6.365334 5.881362 5.673917 4.583189 5.198166 4.410301 4.834277 4.830578 4.466596 6.554652 5.413322 4.681155 5.388418 4.790116 6.249964 7.416387 5.542554 5.149904 6.928243 5.032782 3.064409 2.095125 1.101248 1.778380 0.000000 6.116270 6.487069 5.903917 4.889134 5.140281 6.826881 7.419783 6.495803 4.774529 5.145851 4.400669 2.912574 4.138903 2.975062 3.767947 3.151127 3.140096 5.985469 4.680311 3.223834 3.814537 3.793070 5.718552 6.973390 4.886054 3.922841 6.559885 3.652032 2.615105 2.145539 1.112536 1.788046 1.788509 0.000000 4.584744 5.367999 5.411133 4.745736 3.788754 4.928913 6.196580 6.276516 5.227462 3.484783 3.863228 4.098101 3.835038 4.332889 4.224149 5.500486 5.142017 5.175724 5.024611 5.674359 6.241930 5.667176 5.444263 5.885760 5.649595 6.514581 6.298724 3.660385 1.113210 1.442461 2.398389 3.349802 2.639804 2.745787 0.000000 5.524529 6.404372 6.494486 5.790402 4.690773 5.753858 7.216983 7.373525 6.235340 4.200571 4.820868 4.776124 4.273330 4.707144 4.451396 6.065364 5.365496 5.182064 4.970678 6.011867 6.835295 5.693561 5.305088 5.828083 5.492612 6.751928 6.017414 4.432465 1.781674 2.095031 2.649955 3.637860 2.411140 3.097107 1.101181 0.000000 3.963224 4.829923 5.142001 4.721929 3.418383 4.125283 5.551444 6.047673 5.399041 3.110611 3.858371 4.761965 4.242496 5.159217 4.916608 6.336514 6.099490 5.439031 5.728275 6.632289 7.047479 6.660576 5.951190 6.005172 6.467523 7.517890 6.811771 4.018808 1.789179 2.094711 3.352105 4.176271 3.637900 3.758991 1.101326 1.779833 0.000000 4.382423 4.503209 4.190657 3.761674 3.970872 5.024872 5.219785 4.741985 4.077947 4.324024 3.632393 3.953038 4.882718 4.791842 5.301722 4.718668 5.469238 6.878305 6.454110 5.434695 5.118253 6.305593 7.155127 7.694190 7.011061 6.258206 8.128754 3.882159 2.780158 1.443459 2.402567 2.633263 3.351828 2.762683 2.405044 3.353935 2.629854 0.000000 3.724507 3.855764 3.852199 3.740645 3.609555 4.232581 4.447674 4.456227 4.307078 4.010853 3.623475 4.634335 5.190693 5.540454 5.851123 5.678044 6.370482 7.052920 6.994885 6.428530 6.087161 7.200959 7.523210 7.758542 7.665690 7.297832 8.506292 4.212648 3.094761 2.096511 3.355915 3.637347 4.177511 3.770091 2.628416 3.614019 2.369792 1.101332 0.000000 5.232378 5.120152 4.677157 4.364050 4.946954 5.895322 5.721748 5.006815 4.514083 5.387715 4.502695 4.565682 5.844189 5.430334 6.138593 4.796130 5.906638 7.905923 7.296435 5.621751 4.965261 6.764423 8.099165 8.752827 7.755302 6.324228 9.059440 4.753514 3.800484 2.094846 2.658173 2.409246 3.635681 3.127348 3.352741 4.171234 3.611589 1.101450 1.779664 0.000000 4.010166 4.054078 3.483006 2.817861 3.440955 4.833891 4.902722 4.047838 3.015895 3.926071 2.779180 3.003180 4.205254 4.033450 4.646862 3.931687 4.804219 6.407047 5.913031 4.757801 4.399647 5.735391 6.681830 7.280871 6.495706 5.670786 7.706394 2.993804 2.697224 2.143741 2.736451 3.046684 3.762490 2.632648 2.778302 3.797281 3.097240 1.111363 1.784840 1.785272 0.000000 4.633088 5.735538 5.762219 4.791532 3.371950 4.970244 6.726466 6.770765 5.209338 2.610507 3.449191 3.892541 1.397363 3.694203 2.416527 6.228519 4.958613 1.398297 2.804650 6.097956 7.274246 5.256340 2.421374 2.160839 3.897215 7.074456 3.410055 2.749576 3.397571 5.521577 5.870931 6.882109 6.081636 5.299326 4.400793 4.685020 4.574449 5.805647 5.915558 6.845885 5.256818 0.000000 3.956340 5.147069 5.389701 4.630905 2.866644 4.153472 6.060798 6.431605 5.229553 2.050853 3.315121 4.484051 2.172753 4.560869 3.420358 6.898401 5.890050 2.146860 3.896977 6.935758 7.896729 6.277600 3.400258 2.464033 4.989367 7.954869 4.295697 3.083622 3.760111 5.819966 6.398874 7.388077 6.685773 5.929136 4.658995 5.048848 4.575018 5.947724 5.859713 7.016991 5.429751 1.092964 0.000000 5.708600 5.671018 4.588661 3.365708 4.767309 6.709477 6.648828 4.925768 2.655221 5.191920 3.451038 1.397918 3.894247 2.415283 3.696724 1.397793 2.802409 6.229594 4.961997 2.420829 2.159780 3.894878 6.099870 7.275398 5.262311 3.409749 7.077158 2.753419 4.096020 4.344184 3.925808 4.155648 4.777367 2.989675 4.748366 5.486659 5.431854 3.912177 4.724969 4.195786 2.941805 5.275334 5.801610 0.000000 5.352417 5.065845 3.862723 2.814902 4.635863 6.399860 5.962174 4.030103 1.993748 5.264714 3.322956 2.174425 4.492215 3.420355 4.567261 2.141791 3.893678 6.904555 5.896509 3.396236 2.456294 4.985910 6.941539 7.903313 6.285281 4.291017 7.960986 3.093452 4.488539 4.486864 4.303497 4.387594 5.286868 3.560850 5.026055 5.900601 5.548487 3.708656 4.404896 3.861874 2.691122 5.807468 6.160616 1.092151 0.000000 C20H22BN2(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 0 0 0 279.03839999999985 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,44,42,5,4,14,15,12,13,28,11;31,35,38,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:45nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBHNCHHHCHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;;s30;s31;s31;s31;s29s30;s35;s35;s30;s38;s38;s38;s13s18;s42;s12s16;s44;/rC:3.6189,1.7265,.0175;4.4391,.8603,-.7321;3.7915,-.0958,-1.5368;2.4245,-.1743,-1.5734;2.2546,1.6255,-.0363;4.0539,2.4868,.6682;5.5258,.9308,-.6944;4.3645,-.7847,-2.1597;1.9042,-.8694,-2.2268;1.6057,2.2447,.5777;1.6095,.6699,-.8206;-.6503,-.7907,-1.1106;-.8871,1.5674,-.3008;-1.9896,-.5061,-.742;-2.1374,.9012,-.3002;-1.3278,-3.0814,-1.5506;-2.9751,-1.4863,-.7765;-2.0317,3.5884,.4025;-3.3071,1.5575,.0656;-2.6389,-2.7788,-1.188;-1.0694,-4.0957,-1.8622;-4.0008,-1.2585,-.4769;-3.2476,2.9073,.4241;-1.9967,4.6475,.6674;-4.2664,1.0346,.0661;-3.4059,-3.5561,-1.2181;-4.1608,3.433,.7122;.1768,.5135,-.7905;.0922,.21,1.8517;.8172,-1.6423,2.656;-.3688,-2.4288,2.4044;-.1161,-3.5005,2.3972;-1.1066,-2.2641,3.2052;-.8601,-2.1897,1.4353;.5259,-.2346,2.7755;-.1974,-.0641,3.5882;1.4437,.3234,3.0186;1.8751,-1.9188,1.7137;2.7727,-1.3326,1.9663;2.1476,-2.9852,1.7532;1.6044,-1.6805,.6624;-.8571,2.9224,.0392;.077,3.4892,.0119;-.3388,-2.0946,-1.507;.6832,-2.3774,-1.7682; 0.3059960 0.2347425 0.1876569 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= 1148 1148 1148 1148 1148 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -909.299801060258 -909.523201039628 -0.223399979369 -909.754000667588 -0.230799627960 -909.754269286166 -0.000268618578 -909.754323577936 -0.000054291770 -909.754331500818 -0.000007922883 -909.754332277306 -0.000000776487 -909.754332423286 -0.000000145981 -909.754332475155 -0.000000051869 -909.754332500587 -0.000000025432 -909.754332512224 -0.000000011637 -909.754332515697 -0.000000003473 -909.754332516226 -0.000000000529 -909.754332516284 -0.000000000058 -909.754332516 14 0.7878 9.045148820759e+02 -5.790874389618e+03 2.136459652644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570157226 LenY= 1568815104 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. 0.7878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C H H H H H N C C C C C C C C C H H C H H H H B H N C H H H C H H C H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 -0.02549 0.02871 -0.02569 0.01950 0.01885 0.00179 -0.00657 0.00187 -0.00468 -0.00462 -0.02021 -0.01076 -0.00987 0.00131 0.00136 -0.00293 -0.00296 -0.00281 -0.00271 0.00256 0.00023 0.00022 0.00236 0.00021 0.00020 -0.00057 -0.00054 0.00883 -0.00007 0.00053 0.00010 -0.00000 -0.00000 0.00001 0.00071 0.00002 0.00006 0.00026 0.00002 0.00002 0.00002 0.00247 -0.00060 0.00317 -0.00063 -28.66050 32.28006 -28.87535 21.92581 21.19651 8.02182 -29.35144 8.37970 -20.91804 -20.63966 -6.52853 -12.09154 -11.09859 1.47517 1.52350 -3.29642 -3.32254 -3.15490 -3.04757 2.87657 1.01897 0.96138 2.65099 0.92378 0.90656 -2.53761 -2.40058 12.67054 -0.32569 0.17268 0.11241 -0.01353 -0.00268 0.02956 0.80274 0.08496 0.27073 0.28989 0.06817 0.07453 0.09473 2.77563 -2.66106 3.56189 -2.81791 -10.22678 11.51833 -10.30344 7.82367 7.56344 2.86238 -10.47332 2.99009 -7.46408 -7.36474 -2.32954 -4.31456 -3.96025 0.52638 0.54362 -1.17624 -1.18556 -1.12575 -1.08745 1.02643 0.36359 0.34304 0.94594 0.32963 0.32348 -0.90548 -0.85659 4.52116 -0.11621 0.06162 0.04011 -0.00483 -0.00095 0.01055 0.28644 0.03032 0.09660 0.10344 0.02432 0.02659 0.03380 0.99041 -0.94953 1.27097 -1.00550 -9.56011 10.76747 -9.63178 7.31366 7.07039 2.67579 -9.79059 2.79517 -6.97751 -6.88465 -2.17768 -4.03330 -3.70209 0.49206 0.50818 -1.09957 -1.10828 -1.05236 -1.01656 0.95952 0.33989 0.32068 0.88427 0.30814 0.30240 -0.84645 -0.80075 4.22644 -0.10864 0.05760 0.03750 -0.00451 -0.00089 0.00986 0.26776 0.02834 0.09031 0.09670 0.02274 0.02486 0.03160 0.92585 -0.88763 1.18812 -0.93995 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-909.7543325 S2=0.787768 S2-1=0. S2A=0.751033 RMSD=9.485e-09 Dipole=0.4507959,0.1001814,-0.2327583 Quadrupole=8.6258546,1.7640747,-10.3899292,0.729188,-1.8663564,7.6658241 PG=C01 [X(C20H22B1N2)] 0 3.7979993201 1.2576163091 0.31950391 0 4.5588785762 0.304561039 -0.3857377472 0 3.8606363736 -0.5534727778 -1.2560559179 0 2.5011466367 -0.4597931098 -1.3948755782 0 2.4396350705 1.3288002845 0.1633017641 0 4.2733192079 1.9498502714 1.01647672 0 5.6399286759 0.2380618993 -0.2666558617 0 4.3893347918 -1.3012870096 -1.8494966492 0 1.9496420923 -1.0765947126 -2.0993760741 0 1.8279377666 2.017047166 0.7407572099 0 1.7424041528 0.4708239165 -0.6863898563 0 -0.6524554462 -0.6920050194 -1.1728457968 0 -0.6558978229 1.6674392806 -0.3330173527 0 -1.9702274549 -0.2463684461 -0.8979015089 0 -1.9755348713 1.1630345877 -0.4385980642 0 -1.5733580653 -2.8745452718 -1.7098676731 0 -3.0641309942 -1.0950757298 -1.0256466692 0 -1.5911833163 3.8073865719 0.3266443262 0 -3.0791949219 1.9561995139 -0.1460409609 0 -2.860526494 -2.4145968661 -1.4384961078 0 -1.419795739 -3.9095066948 -2.0230079074 0 -4.0734094737 -0.7442768437 -0.7975858954 0 -2.8802589333 3.2835675359 0.2442648526 0 -1.4453878026 4.8505371976 0.6158074731 0 -4.0932059001 1.5574294294 -0.227306939 0 -3.7134006235 -3.0893347003 -1.5414223348 0 -3.7404776384 3.9159853521 0.475390899 0 0.3032646603 0.4945870762 -0.7652491846 0 -0.0181012878 0.1728763817 1.8565567949 0 0.4088428965 -1.7649376232 2.6727830583 0 -0.843014677 -2.3937680081 2.3179609864 0 -0.7252406432 -3.4885654222 2.3067225703 0 -1.6132588255 -2.1475683764 3.0655276851 0 -1.2261741797 -2.083683539 1.3205785039 0 0.2859288138 -0.3333845891 2.8002211948 0 -0.4700703227 -0.08325006 3.5608119293 0 1.244789332 0.1024740085 3.1219860171 0 1.4925809126 -2.1604655444 1.8052332783 0 2.4341216756 -1.6942890488 2.1355564139 0 1.6270359116 -3.2530540137 1.842183782 0 1.3338894059 -1.8778149186 0.7421937078 0 -0.4840433411 3.0039609175 0.036845206 0 0.5124506885 3.4497187865 0.0904153277 0 -0.4758774615 -2.0198230178 -1.5727130113 0 0.5200742652 -2.4252172722 -1.76383803