Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 11-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 47 47 98 99 487 (5D, 7F) def2SVP 135 135 C1[X(C20H19BN3O4)] C1[X(C20H19BN3O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 357.04269999999985 0 2 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:47nCHC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s1;/rC:.2021,-.9548,-1.8791;.7524,-.6966,-2.8378;.9191,-2.158,-1.3015;-1.2725,-.9922,-2.203;2.1201,-2.1431,-1.1465;-1.8024,-.5359,-3.1865;-1.9687,-1.3872,-1.1182;.1507,-3.146,-.8346;.8045,-4.0963,-.0083;.0276,-4.8013,.3101;1.6004,-4.6195,-.5526;1.2422,-3.593,.8661;-3.3545,-1.153,-1.1424;-3.7408,-1.5258,-.1841;-3.5684,-.076,-1.2381;-3.8415,-1.6788,-1.9768;4.219,.2839,.7843;4.7528,1.4367,.2104;3.8797,2.3676,-.3511;2.5168,2.1254,-.3435;2.8521,.0813,.7683;4.86,-.472,1.2394;5.8316,1.6102,.2028;4.245,3.2893,-.7998;1.7734,2.8077,-.7611;2.3734,-.8042,1.1943;2.0123,.9807,.202;-.5316,1.8962,-.0048;-.1852,-.1943,1.2634;-1.6892,1.5766,.7579;-1.4837,.3277,1.5079;-1.493,3.8564,-.7046;-2.7859,2.4252,.7221;-.5721,-1.9515,2.677;-2.3405,-.354,2.3622;-2.6898,3.5891,-.0425;-1.3861,4.7858,-1.2821;-3.7008,2.1987,1.2817;-1.8764,-1.5293,2.9529;-.1861,-2.8665,3.1399;-3.353,.0121,2.565;-3.5207,4.2856,-.1149;-2.5076,-2.1066,3.626;.5184,.7142,.1789;.2555,-1.3085,1.852;-.4355,3.043,-.693;.2848,-.4033,-1.1533; /usr/local/CompChem/Gaussian/g16/g16 Output=23_2COOMe_a.log chk=23_2COOMe_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 46 47 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 2 3 4 47 5 8 6 7 13 9 10 11 12 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 46 31 44 45 31 33 35 36 37 46 36 38 39 40 45 39 41 42 43 47 1.1352 1.515 1.5103 0.9153 1.2111 1.3359 1.2067 1.3481 1.4057 1.4188 1.0963 1.097 1.0998 1.0984 1.1022 1.0999 1.394 1.382 1.0906 1.3943 1.0927 1.3842 1.0882 1.0921 1.3648 1.0931 1.3546 1.5176 1.4226 1.5917 1.3409 1.4207 1.58 1.3349 1.4713 1.3871 1.3887 1.3936 1.0995 1.3342 1.3958 1.0962 1.3985 1.0957 1.3338 1.3949 1.0955 1.0866 1.0884 1.7545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 1 1 6 4 3 8 8 8 10 10 11 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 31 31 44 28 28 31 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 29 28 1 1 1 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 45 46 3 4 47 4 47 47 5 8 8 6 7 7 13 9 10 11 12 11 12 12 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 46 46 44 45 45 31 33 33 30 35 35 37 46 46 36 38 38 40 45 45 39 41 41 33 42 42 35 43 43 28 29 47 29 47 47 34 32 105.8583 107.3238 119.2682 121.6107 97.6699 105.8542 120.5511 116.6449 122.3274 126.4523 109.8101 122.6732 116.5157 115.7138 105.8623 111.3908 109.8738 110.5731 110.2095 108.9073 105.971 110.8284 111.7082 109.8203 110.121 108.3801 119.6796 121.3326 118.9847 118.5663 120.806 120.6274 119.8331 121.4155 118.7514 123.9738 120.8599 115.1661 123.1872 121.3839 115.4263 119.6587 120.3404 120.0009 107.9425 121.7147 130.3177 108.2946 122.1764 129.4558 110.5111 119.4744 130.0082 110.5977 119.3051 130.0972 119.6817 124.0325 116.2856 118.0229 121.3532 120.6221 119.8195 123.7284 116.4466 117.9567 121.3364 120.7059 118.6366 120.1378 121.2202 118.7574 120.1817 121.0573 121.3787 121.9317 104.7424 102.2646 107.3081 95.489 118.0488 117.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 1 1 47 47 44 44 5 5 -1 -2 179.5521 estimate D2E/DX2|estimate D2E/DX2 176.0986 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 2 2 4 4 47 47 2 2 3 3 47 47 2 2 2 3 3 3 4 4 4 1 5 1 6 4 4 4 3 3 3 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 46 46 30 30 30 46 46 46 30 44 44 44 45 45 31 31 31 45 45 45 31 44 28 28 33 33 28 28 31 31 29 29 30 30 37 37 46 46 36 37 30 30 38 38 40 40 45 45 39 40 31 31 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 35 35 35 35 3 3 3 3 3 3 4 4 4 4 4 4 44 44 44 44 44 44 44 44 44 8 8 7 7 13 13 13 9 9 9 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 46 46 31 31 31 31 44 44 44 44 44 44 45 45 31 31 31 31 33 33 33 33 35 35 35 35 36 36 36 36 46 46 36 36 36 36 39 39 39 39 45 45 39 39 39 39 5 8 5 8 5 8 6 7 6 7 6 7 27 28 29 27 28 29 27 28 29 9 9 13 13 14 15 16 10 11 12 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 47 28 29 47 31 33 31 33 27 29 47 27 29 47 32 32 30 35 30 35 27 28 47 27 28 47 34 34 29 35 29 35 36 38 36 38 39 41 39 41 33 42 33 42 28 28 32 42 32 42 35 43 35 43 29 29 34 43 34 43 51.6244 -136.1143 174.1936 -13.5451 -71.8171 100.4441 -15.9132 175.7197 -137.7896 53.8433 112.4735 -55.8937 -45.0827 84.5508 -170.3389 67.5386 -162.8279 -57.7176 -165.5288 -35.8954 69.2149 -164.8695 7.2428 164.4096 -4.4813 -179.3678 -60.2752 60.6938 177.9393 -61.8194 58.954 0.8842 -179.3082 -179.7678 0.0398 179.5315 0.1444 0.1682 -179.219 -0.793 179.2051 179.399 -0.6029 179.8361 -0.325 -0.1621 179.6769 1.3637 -178.7618 -178.7838 1.0906 -1.2753 178.8498 179.2926 -0.5822 -20.9352 -153.2555 100.4523 158.9388 26.6185 -79.6737 3.5797 -177.2421 -174.7729 4.4053 -145.8102 -5.7634 94.0403 32.3518 172.3985 -87.7978 -3.5682 178.4876 -4.3292 175.6338 178.5088 -1.5282 145.807 6.0474 -103.0242 -37.3044 -177.064 73.8644 1.1167 -175.3927 0.4615 -179.4963 -178.6044 1.4378 -1.7241 178.764 177.271 -2.2409 0.3754 -179.2654 -179.6699 0.6893 -177.8136 1.3442 2.364 -178.4782 0.185 -179.6429 -1.4423 179.4094 178.0733 -1.075 179.3601 0.0446 -1.5272 179.1573 0.4218 179.562 1.044 -179.6467 -179.3128 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 515 A 487 A 833 515 2677.8097241116 47 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 54 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00126 0.00318 0.00386 0.00706 0.00848 0.01055 0.01170 0.01429 0.01494 0.01604 0.01744 0.01795 0.01889 0.01905 0.02036 0.02117 0.02137 0.02154 0.02171 0.02185 0.02198 0.02206 0.02219 0.02233 0.02254 0.02263 0.02277 0.02291 0.02310 0.02351 0.02441 0.02474 0.02523 0.02570 0.02990 0.03138 0.04382 0.04518 0.05540 0.05944 0.07472 0.09446 0.10304 0.10540 0.10578 0.10715 0.11731 0.13794 0.15888 0.15965 0.15986 0.15995 0.15998 0.16000 0.16000 0.16001 0.16004 0.16007 0.16021 0.16027 0.16043 0.16067 0.16161 0.16255 0.16719 0.16961 0.21755 0.21896 0.22082 0.22105 0.22136 0.23242 0.23398 0.23515 0.24412 0.24871 0.24941 0.25123 0.25242 0.25660 0.26011 0.26405 0.28450 0.29945 0.30768 0.31014 0.32967 0.33302 0.33462 0.33621 0.33722 0.33765 0.33910 0.34038 0.34108 0.34158 0.34168 0.34384 0.34466 0.34546 0.34554 0.34722 0.34758 0.34995 0.35030 0.35199 0.35736 0.36530 0.37138 0.40055 0.43255 0.43696 0.43823 0.44384 0.44573 0.44746 0.45071 0.45162 0.46941 0.47046 0.47162 0.48372 0.49871 0.51725 0.53726 0.55444 0.56417 0.57018 0.57315 0.58728 0.61153 0.90501 1.01418 1.02964 -1.70101294e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000006 0.001001 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.287662e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 2 3 4 47 5 8 6 7 13 9 10 11 12 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 46 31 44 45 31 33 35 36 37 46 36 38 39 40 45 39 41 42 43 47 1.0965 1.5152 1.5104 1.1012 1.2018 1.3333 1.2019 1.3339 1.4153 1.4205 1.0953 1.099 1.0984 1.0954 1.0996 1.0997 1.4002 1.3751 1.0906 1.4002 1.0905 1.3752 1.0907 1.0928 1.3779 1.0927 1.3774 1.4503 1.4218 1.5616 1.3404 1.4227 1.5621 1.3408 1.4742 1.3869 1.3874 1.3958 1.0953 1.3333 1.3974 1.0936 1.3962 1.0955 1.3339 1.3976 1.0933 1.0915 1.0914 3.1239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 1 1 6 4 3 8 8 8 10 10 11 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 31 31 44 28 28 31 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 29 28 1 1 1 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 45 46 3 4 47 4 47 47 5 8 8 6 7 7 13 9 10 11 12 11 12 12 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 46 46 44 45 45 31 33 33 30 35 35 37 46 46 36 38 38 40 45 45 39 41 41 33 42 42 35 43 43 28 29 47 29 47 47 34 32 107.4928 109.492 109.0568 113.0618 107.7761 109.8616 124.192 111.8338 123.9692 124.725 111.5656 123.7077 116.4292 116.9623 105.9948 110.5727 110.6718 110.5855 109.4324 109.5338 106.0283 110.9508 110.617 110.3374 110.3135 108.5903 120.3367 121.1115 118.5509 118.0844 120.9615 120.9541 120.3263 121.1204 118.5532 123.7964 121.2183 114.9848 123.8311 121.2262 114.9423 118.7896 120.6169 120.5718 107.2944 122.4281 130.2686 107.2285 122.3938 130.3712 110.4763 119.2811 130.2415 110.4969 119.2816 130.2181 119.8281 123.78 116.3916 117.6867 121.6145 120.6982 119.8478 123.772 116.3802 117.7111 121.6372 120.6516 119.1495 119.8511 120.9983 119.1519 119.8868 120.9613 127.7346 127.7675 81.9148 104.4969 62.4767 129.0495 117.6895 117.6537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 1 47 44 5 -1 131.8465 -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 2 2 4 4 47 47 2 2 3 3 47 47 2 2 2 3 3 3 4 4 4 1 5 1 6 4 4 4 3 3 3 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 46 46 30 30 30 46 46 46 30 44 44 44 45 45 31 31 31 45 45 45 31 44 28 28 33 33 28 28 31 31 29 29 30 30 37 37 46 46 36 37 30 30 38 38 40 40 45 45 39 40 31 31 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 35 35 35 3 3 3 3 3 3 4 4 4 4 4 4 44 44 44 44 44 44 44 44 44 8 8 7 7 13 13 13 9 9 9 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 46 46 31 31 31 31 44 44 44 44 44 44 45 45 31 31 31 31 33 33 33 33 35 35 35 35 36 36 36 36 46 46 36 36 36 36 39 39 39 39 45 45 39 39 39 5 8 5 8 5 8 6 7 6 7 6 7 27 28 29 27 28 29 27 28 29 9 9 13 13 14 15 16 10 11 12 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 47 28 29 47 31 33 31 33 27 29 47 27 29 47 32 32 30 35 30 35 27 28 47 27 28 47 34 34 29 35 29 35 36 38 36 38 39 41 39 41 33 42 33 42 28 28 32 42 32 42 35 43 35 43 29 29 34 43 34 36.7861 -144.0012 157.7449 -23.0424 -80.636 98.5767 32.4569 -148.0055 -87.3617 92.176 152.2008 -28.2615 -18.3916 115.2065 -147.1807 68.4816 -157.9204 -60.3075 174.6667 -51.7352 45.8777 -179.4519 -0.2371 -175.904 3.6392 -179.5815 -59.7668 60.8151 -175.526 -55.6406 65.9152 0.7505 -179.3329 -179.5909 0.3258 179.962 0.2048 0.2947 -179.4625 -0.597 179.4904 179.4864 -0.4262 179.7516 -0.5169 -0.3335 179.398 1.4679 -176.8447 -178.7783 2.9092 -1.3111 177.0022 178.9113 -2.7754 -0.0968 179.4856 45.4671 -178.3791 1.2033 -132.8152 -0.8647 179.4675 178.1553 -1.5125 -179.5748 0.7662 127.5661 1.5094 -178.1497 -51.3497 0.6138 179.3874 -0.1052 179.2859 -179.2668 0.1242 179.9453 -0.3958 -66.5134 -0.9838 178.6751 112.5575 -0.1426 -179.0916 0.6319 -178.6725 -179.7477 0.9479 1.0216 -179.2547 -178.5707 1.153 -0.0191 -179.8646 179.2339 -0.6116 179.0643 -0.5625 -1.1797 179.1936 0.7416 -179.4947 0.2268 179.8491 -179.4996 0.1227 -179.8707 0.0686 0.0392 179.9785 0.0613 179.9741 -0.0573 -179.996 179.7898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0436325986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.04269999999985 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3.513380 4.368671 2.616312 6.405403 6.264141 7.456739 6.359843 4.416426 5.545847 5.634308 4.686286 3.142312 4.732091 6.533285 6.667557 5.137469 2.261921 3.321284 3.791900 1.340848 3.657405 2.421990 6.030684 4.959058 1.333867 2.820732 6.027184 7.051472 5.337294 2.408130 2.068271 3.913971 7.042570 3.378447 2.636576 0.000000 3.507578 4.232364 4.187116 3.950168 4.833969 5.114835 3.309079 4.513104 5.559233 6.016261 6.381965 5.376689 4.384334 4.213496 4.914006 5.205521 5.629718 5.541622 4.413120 3.139444 4.682096 6.662685 6.528935 4.729492 2.261484 5.132840 3.318014 1.340374 3.791049 2.421139 3.656034 1.333329 2.820115 6.030798 4.957878 2.407357 2.067779 3.913656 6.026479 7.051918 5.336278 3.377429 7.041310 2.634588 5.092674 0.000000 1.101171 1.789810 2.127699 2.150364 2.851856 3.234092 2.447064 2.920245 4.185270 4.869460 4.704346 4.331234 3.852667 4.312208 4.283576 4.418306 5.030836 4.849498 3.878341 2.959870 4.345914 5.999022 5.722040 4.181833 2.508768 4.909470 3.253846 2.772831 4.283373 3.794135 4.551799 3.293520 4.426098 6.338612 5.790177 4.207996 3.669010 5.394859 6.590765 7.215972 6.324885 5.068218 7.604093 3.123867 5.308341 2.480030 0.000000 C20H19BN3O4(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 0 0 357.04269999999985 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:47nCHC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s1;/rC:-.125,2.542,-.6493;.2948,3.5539,-.6958;.7755,1.6373,-1.4657;-1.5504,2.5643,-1.1483;1.9718,1.7416,-1.5151;-1.9654,3.3011,-2.0024;-2.3011,1.6521,-.5287;.0822,.6989,-2.1109;.8229,-.2191,-2.9025;.0821,-.848,-3.4079;1.4414,.3156,-3.637;1.4645,-.847,-2.2697;-3.6359,1.5224,-.9809;-4.0915,.744,-.3592;-4.1829,2.4697,-.869;-3.6591,1.2272,-2.04;4.3403,-.1751,.3018;4.5586,.9998,1.0316;3.4809,1.5461,1.7391;2.2461,.942,1.699;3.0942,-.7559,.277;5.1464,-.6464,-.2617;5.54,1.4749,1.0495;3.5976,2.4551,2.3305;1.3686,1.3167,2.2315;2.8601,-1.6706,-.273;2.0341,-.2013,.9596;-.6058,-.2834,1.5409;.2822,-2.0652,.0791;-1.64,-1.1883,1.1757;-1.112,-2.247,.2961;-2.0743,.9944,2.7426;-2.9257,-.9761,1.6503;.3656,-3.9072,-1.2771;-1.7603,-3.3121,-.3124;-3.1437,.1443,2.4564;-2.2358,1.8841,3.3606;-3.7472,-1.6546,1.4033;-.998,-4.1621,-1.1186;.9734,-4.5648,-1.9081;-2.8306,-3.4868,-.174;-4.1349,.3644,2.8571;-1.4538,-5.0161,-1.6226;.7113,-.7892,.8716;1.0014,-2.8872,-.6987;-.83,.7926,2.308;-.0992,2.1896,.3936; 0.2158399 0.1852690 0.1523082 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= 513 513 513 513 513 MxSgAt= 47 MxSgA2= 47. 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= 512 512 512 512 512 MxSgAt= 47 MxSgA2= 47. 1 0.7805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C O O O O C H H H C H H H C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 1 0.07877 -0.00087 -0.00400 -0.00275 0.00364 0.00231 -0.00047 0.00063 0.00041 -0.00001 -0.00001 -0.00000 0.00003 0.00002 0.00000 -0.00002 -0.02837 0.04085 -0.02860 0.03709 0.03726 0.00129 -0.00333 0.00132 -0.00294 -0.00292 -0.06214 -0.02908 -0.02997 0.00925 0.01027 -0.01150 -0.01022 -0.01182 -0.01037 0.01369 0.00043 0.00048 0.01395 0.00044 0.00045 -0.00115 -0.00116 0.11495 0.01538 0.01493 -0.00232 88.54891 -3.89467 -4.49496 -3.09228 -2.20499 -1.39791 0.28486 -0.37960 0.46008 -0.02687 -0.06470 -0.01795 0.03726 0.08295 0.01031 -0.10583 -31.88990 45.92717 -32.14786 41.69792 41.88221 5.76002 -14.88759 5.88456 -13.14583 -13.06015 -20.07756 -32.69123 -33.69508 10.39674 11.54189 -12.92510 -11.49250 -13.28593 -11.65397 15.38682 1.91024 2.14260 15.68743 1.97298 2.02139 -5.14254 -5.20360 164.88722 4.96950 4.82372 -10.36860 31.59645 -1.38971 -1.60391 -1.10340 -0.78679 -0.49881 0.10164 -0.13545 0.16417 -0.00959 -0.02309 -0.00641 0.01330 0.02960 0.00368 -0.03776 -11.37911 16.38796 -11.47116 14.87886 14.94461 2.05532 -5.31226 2.09976 -4.69076 -4.66019 -7.16417 -11.66504 -12.02324 3.70981 4.11843 -4.61200 -4.10081 -4.74075 -4.15843 5.49040 0.68162 0.76453 5.59767 0.70401 0.72128 -1.83499 -1.85677 58.83586 1.77324 1.72122 -3.69977 29.53674 -1.29912 -1.49936 -1.03147 -0.73550 -0.46629 0.09502 -0.12662 0.15347 -0.00896 -0.02158 -0.00599 0.01243 0.02767 0.00344 -0.03530 -10.63733 15.31966 -10.72337 13.90893 13.97040 1.92133 -4.96597 1.96288 -4.38498 -4.35640 -6.69715 -10.90462 -11.23947 3.46798 3.84996 -4.31135 -3.83349 -4.43171 -3.88735 5.13249 0.63719 0.71470 5.23276 0.65812 0.67426 -1.71537 -1.73573 55.00045 1.65765 1.60902 -3.45859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.037490 -0.004181 -0.002957 0.000012 -0.008816 -0.009540 0.001269 -0.003338 -0.001044 -0.000695 -0.000672 -0.001166 0.001297 0.001203 0.001803 0.000742 0.050027 -0.109737 0.052604 -0.099634 -0.099648 0.003957 0.016238 0.005623 0.000245 -0.004701 0.059008 0.012007 0.006955 -0.011028 -0.015169 0.013699 0.010880 0.012995 0.009811 -0.026201 0.001556 0.000808 -0.028071 0.000702 -0.000272 0.001984 -0.001334 -0.134576 -0.042500 -0.040196 -0.033662 0.017527 -0.003234 0.003403 0.000463 0.002890 0.014110 0.000447 0.000924 0.002221 0.001385 0.001414 0.002403 -0.000525 -0.000290 -0.001168 -0.000357 0.015523 -0.046944 0.015251 -0.049626 -0.029985 -0.001060 -0.012300 -0.002665 0.002196 0.004963 0.025151 -0.004252 0.013723 -0.010942 -0.008461 0.006359 0.006391 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-0.43 0.6472 0.6645 0.3736 -0.0032 -2.0E-4 0.0034 0.23 0.015 -0.246 0.082 0.005 -0.088 0.077 0.005 -0.082 7 O 17 0.9855 -0.1283 0.1108 0.1677 0.8334 -0.5266 -0.0248 0.5376 0.8428 -0.0034 -0.0 0.0035 0.249 0.002 -0.251 0.089 0.001 -0.09 0.083 0.001 -0.084 8 O 17 0.3768 9.0E-4 0.9263 0.9254 0.0445 -0.3764 -0.0416 0.999 0.016 -0.0012 -0.001 0.0022 -0.161 -0.137 0.299 -0.058 -0.049 0.107 -0.054 -0.046 0.1 9 C 13 0.8259 -0.0727 0.5591 -0.5539 0.0804 0.8287 0.1052 0.9941 -0.0261 -7.0E-4 -7.0E-4 0.0014 -0.395 -0.357 0.752 -0.141 -0.127 0.268 -0.132 -0.119 0.251 10 H 1 -0.231 -0.1457 0.962 0.9602 0.1252 0.2495 -0.1568 0.9814 0.111 -8.0E-4 -7.0E-4 0.0015 -0.412 -0.386 0.799 -0.147 -0.138 0.285 -0.137 -0.129 0.266 11 H 1 0.6369 0.1856 0.7483 0.7553 0.0446 -0.6539 -0.1547 0.9816 -0.1118 -0.0014 -0.0012 0.0025 -0.73 -0.628 1.358 -0.261 -0.224 0.485 -0.244 -0.209 0.453 12 H 1 -0.245 0.8233 -0.512 -0.4904 0.3503 0.798 0.8364 0.4466 0.3179 -0.0013 -0.0011 0.0023 -0.17 -0.142 0.312 -0.061 -0.051 0.111 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0.014737925 0.041559933 0.047919121 0.001456021 -0.005906809 0.001514819 -0.000748388 -0.001448280 -0.003406545 0.021533882 0.139977282 0.148685859 0.204704288 0.028862054 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7821 0.7873 0.7895 0.7850 0.7865 0.7872 0.7876 0.7885 0.7890 0.7889 0.7894 0.7894 0.7897 0.7902 0.7900 0.7899 0.7898 0.7897 0.7895 0.7890 0.7890 0.7888 0.7895 0.7896 0.7899 0.7902 0.7900 0.7902 0.7901 0.7901 0.7900 0.7900 0.7899 0.7900 0.7900 0.7901 0.7901 0.7902 0.7903 0.7904 0.7904 0.7903 0.7902 0.7902 0.7901 0.7901 0.7901 0.7900 0.7900 0.7900 0.7900 0.7900 open 1 1 1 -1262.28732340849 -1262.28733295609 -0.000009547599 -1262.28733354988 -0.000000593794 -1262.28733357256 -0.000000022680 -1262.28733359248 -0.000000019917 -1262.28733359329 -0.000000000807 -1262.28733359357 -0.000000000281 -1262.28733359363 -0.000000000060 -1262.28733359369 -0.000000000061 -1262.28733359369 -0.000000000002 -1262.28733359 10 0.7900 1.249820048822e+03 -8.288126389654e+03 3.100697380566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572320864 LenY= 1572055124 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. 0.7900 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C O O O O C H H H C H H H C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 1 0.00027 0.00011 0.00043 0.00007 0.00031 0.00003 -0.00009 0.00671 0.00010 0.00001 0.00004 0.00010 -0.00005 0.00001 0.00000 0.00002 -0.03725 0.05624 -0.03736 0.04729 0.04735 0.00166 -0.00457 0.00167 -0.00378 -0.00377 -0.06146 -0.02923 -0.02911 0.00906 0.00888 -0.01173 -0.01088 -0.01152 -0.01080 0.01413 0.00045 0.00043 0.01400 0.00044 0.00043 -0.00118 -0.00117 0.04504 0.01604 0.01633 0.00004 0.30227 0.50017 0.48477 0.08290 -0.18895 -0.01647 0.05706 -4.06903 0.11781 0.02767 0.19538 0.44728 -0.05585 0.03690 0.00401 0.09881 -41.88003 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3.11214 3.13831 3.14063 3.15020 3.18114 3.18537 3.20698 3.25134 3.26960 3.29503 3.29551 3.32827 3.35096 3.44745 3.46540 3.51372 3.54060 3.54281 3.63126 3.71190 3.73741 3.73910 3.76005 3.77678 3.78391 2-A. -2.02936063e-01 -8.06007155e-01 3.29084512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5158 -2.0487 0.8364 2.2722 -135.3529 -161.7338 -161.1107 8.5537 -1.7834 16.9741 17.3796 -9.0013 -8.3782 8.5537 -1.7834 16.9741 -5.6194 -10.4440 -48.7927 -1.3088 6.4424 18.8232 1.2561 -4.3556 8.0291 -2.0021 -4340.5652 -3866.4013 -2395.1829 30.5964 -1.7809 125.2624 216.2554 -55.8690 68.3254 -1461.3916 -1228.9560 -1086.5521 98.4559 -23.7546 16.4703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1262.2873336 0.790035 0. 0.751325 7.669E-9 4.186E-6 14.4678671,-2.539609,-11.9282581,0.0508311,-3.6455359,-11.5937423 C01 [X(C20H19B1N3O4)] -0.311717 0.2287955 0.8059853 0.000013722 0.000003136 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AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:47nCHC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s1;/rC:.2746,-.2783,-2.5434;.8509,-.2178,-3.4743;.9632,-1.2866,-1.6462;-1.1557,-.6468,-2.8591;2.1551,-1.422,-1.5725;-1.4958,-1.351,-3.7718;-2.0064,-.1,-1.9892;.0874,-1.9961,-.934;.6179,-2.9684,-.0445;-.2454,-3.4925,.3795;1.2696,-3.6702,-.5835;1.1855,-2.4864,.763;-3.3695,-.4514,-2.1354;-3.9076,.0914,-1.3506;-3.746,-.1619,-3.1271;-3.5054,-1.5356,-2.0115;4.2843,-.0986,.9375;4.7363,.7676,-.0655;3.8079,1.6333,-.6564;2.4908,1.6134,-.2615;2.9607,-.0991,1.3102;4.9662,-.7888,1.4355;5.7815,.7689,-.3765;4.1078,2.3343,-1.4363;1.7206,2.2655,-.6808;2.5468,-.7501,2.084;2.0495,.7417,.7101;-.5277,1.5269,.4747;-.0345,-.2401,2.1283;-1.7164,1.1272,1.1445;-1.4238,.0664,2.1256;-1.6908,3.0158,-.8152;-2.9186,1.7339,.8127;-.3371,-1.8433,3.7338;-2.2737,-.6285,2.9739;-2.9004,2.7047,-.1923;-1.6663,3.7638,-1.6149;-3.8536,1.4646,1.312;-1.7117,-1.6074,3.7981;.1151,-2.6094,4.3731;-3.3477,-.4258,3.0018;-3.8158,3.2146,-.498;-2.3312,-2.1858,4.4857;.6454,.6843,1.0684;.4914,-1.1834,2.923;-.5253,2.4535,-.4938;.3061,.699,-2.0369; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 135 C1[X(C20H19BN3O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.04269999999985 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:47nCHC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s1;/rC:.2746,-.2783,-2.5434;.8509,-.2178,-3.4743;.9632,-1.2866,-1.6462;-1.1557,-.6468,-2.8591;2.1551,-1.422,-1.5725;-1.4958,-1.351,-3.7718;-2.0064,-.1,-1.9892;.0874,-1.9961,-.934;.6179,-2.9684,-.0445;-.2454,-3.4925,.3795;1.2696,-3.6702,-.5835;1.1855,-2.4864,.763;-3.3695,-.4514,-2.1354;-3.9076,.0914,-1.3506;-3.746,-.1619,-3.1271;-3.5054,-1.5356,-2.0115;4.2843,-.0986,.9375;4.7363,.7676,-.0655;3.8079,1.6333,-.6564;2.4908,1.6134,-.2615;2.9607,-.0991,1.3102;4.9662,-.7888,1.4355;5.7815,.7689,-.3765;4.1078,2.3343,-1.4363;1.7206,2.2655,-.6808;2.5468,-.7501,2.084;2.0495,.7417,.7101;-.5277,1.5269,.4747;-.0345,-.2401,2.1283;-1.7164,1.1272,1.1445;-1.4238,.0664,2.1256;-1.6908,3.0158,-.8152;-2.9186,1.7339,.8127;-.3371,-1.8433,3.7338;-2.2737,-.6284,2.9739;-2.9004,2.7047,-.1923;-1.6663,3.7638,-1.6149;-3.8536,1.4646,1.312;-1.7117,-1.6074,3.7981;.1151,-2.6094,4.3731;-3.3477,-.4258,3.0018;-3.8158,3.2146,-.498;-2.3312,-2.1858,4.4857;.6454,.6843,1.0684;.4914,-1.1834,2.923;-.5253,2.4535,-.4938;.3061,.699,-2.0369; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_2COOMe_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 1 3 3 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 19 19 20 20 21 21 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 36 39 44 2 3 4 47 5 8 6 7 13 9 10 11 12 14 15 16 18 21 22 19 23 20 24 25 27 26 27 44 30 44 46 31 44 45 31 33 35 36 37 46 36 38 39 40 45 39 41 42 43 47 1.0965 1.5152 1.5104 1.1012 1.2018 1.3333 1.2019 1.3339 1.4153 1.4205 1.0953 1.099 1.0984 1.0954 1.0996 1.0997 1.4002 1.3751 1.0906 1.4002 1.0905 1.3752 1.0907 1.0928 1.3779 1.0927 1.3774 1.4503 1.4218 1.5616 1.3404 1.4227 1.5621 1.3408 1.4742 1.3869 1.3874 1.3958 1.0953 1.3333 1.3974 1.0936 1.3962 1.0955 1.3339 1.3976 1.0933 1.0915 1.0914 3.1239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 1 1 6 4 3 8 8 8 10 10 11 7 7 7 14 14 15 18 18 21 17 17 19 18 18 20 19 19 25 17 17 26 20 20 21 30 30 44 31 31 44 28 28 31 29 29 30 36 36 37 30 30 36 39 39 40 31 31 39 32 32 33 34 34 35 27 27 27 28 28 29 29 28 1 1 1 1 1 1 3 3 3 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 39 39 39 44 44 44 44 44 44 45 46 3 4 47 4 47 47 5 8 8 6 7 7 13 9 10 11 12 11 12 12 14 15 16 15 16 16 21 22 22 19 23 23 20 24 24 25 27 27 26 27 27 21 44 44 44 46 46 44 45 45 31 33 33 30 35 35 37 46 46 36 38 38 40 45 45 39 41 41 33 42 42 35 43 43 28 29 47 29 47 47 34 32 107.4928 109.492 109.0568 113.0618 107.7761 109.8616 124.192 111.8338 123.9692 124.725 111.5656 123.7077 116.4292 116.9623 105.9948 110.5727 110.6718 110.5855 109.4324 109.5338 106.0283 110.9508 110.617 110.3374 110.3135 108.5903 120.3367 121.1115 118.5509 118.0844 120.9615 120.9541 120.3263 121.1204 118.5532 123.7964 121.2183 114.9848 123.8311 121.2262 114.9423 118.7896 120.6169 120.5718 107.2944 122.4281 130.2686 107.2285 122.3938 130.3712 110.4763 119.2811 130.2415 110.4969 119.2816 130.2181 119.8281 123.78 116.3916 117.6867 121.6145 120.6982 119.8478 123.772 116.3802 117.7111 121.6372 120.6516 119.1495 119.8511 120.9983 119.1519 119.8868 120.9613 127.7346 127.7675 81.9148 104.4969 62.4767 129.0495 117.6895 117.6537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 1 1 47 47 44 44 5 5 -1 -2 131.8465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 222.5664 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 2 2 4 4 47 47 2 2 3 3 47 47 2 2 2 3 3 3 4 4 4 1 5 1 6 4 4 4 3 3 3 21 21 22 22 18 18 22 22 17 17 23 23 18 18 24 24 19 19 25 25 17 17 26 26 20 20 20 21 21 21 44 44 46 46 30 30 30 46 46 46 30 44 44 44 45 45 31 31 31 45 45 45 31 44 28 28 33 33 28 28 31 31 29 29 30 30 37 37 46 46 36 37 30 30 38 38 40 40 45 45 39 40 31 31 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 34 34 34 34 34 34 35 35 35 35 3 3 3 3 3 3 4 4 4 4 4 4 44 44 44 44 44 44 44 44 44 8 8 7 7 13 13 13 9 9 9 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 44 44 44 44 44 44 30 30 30 30 44 44 44 44 44 44 46 46 31 31 31 31 44 44 44 44 44 44 45 45 31 31 31 31 33 33 33 33 35 35 35 35 36 36 36 36 46 46 36 36 36 36 39 39 39 39 45 45 39 39 39 39 5 8 5 8 5 8 6 7 6 7 6 7 27 28 29 27 28 29 27 28 29 9 9 13 13 14 15 16 10 11 12 19 23 19 23 26 27 26 27 20 24 20 24 25 27 25 27 21 44 21 44 20 44 20 44 28 29 47 28 29 47 31 33 31 33 27 29 47 27 29 47 32 32 30 35 30 35 27 28 47 27 28 47 34 34 29 35 29 35 36 38 36 38 39 41 39 41 33 42 33 42 28 28 32 42 32 42 35 43 35 43 29 29 34 43 34 43 36.7861 -144.0012 157.7449 -23.0424 -80.636 98.5767 32.4569 -148.0055 -87.3617 92.176 152.2008 -28.2615 -18.3916 115.2065 -147.1807 68.4816 -157.9204 -60.3075 174.6667 -51.7352 45.8777 -179.4519 -0.2371 -175.904 3.6392 -179.5815 -59.7668 60.8151 -175.526 -55.6406 65.9152 0.7505 -179.3329 -179.5909 0.3258 179.962 0.2048 0.2947 -179.4625 -0.597 179.4904 179.4864 -0.4262 179.7516 -0.5169 -0.3335 179.398 1.4679 -176.8447 -178.7783 2.9092 -1.3111 177.0022 178.9113 -2.7754 -0.0968 179.4856 45.4671 -178.3791 1.2033 -132.8152 -0.8647 179.4675 178.1553 -1.5125 -179.5748 0.7662 127.5661 1.5094 -178.1497 -51.3497 0.6138 179.3874 -0.1052 179.2859 -179.2668 0.1242 179.9453 -0.3958 -66.5134 -0.9838 178.6751 112.5575 -0.1426 -179.0916 0.6319 -178.6725 -179.7477 0.9479 1.0216 -179.2547 -178.5707 1.153 -0.0191 -179.8646 179.2339 -0.6116 179.0643 -0.5625 -1.1797 179.1936 0.7416 -179.4947 0.2268 179.8491 -179.4996 0.1227 -179.8707 0.0686 0.0392 179.9785 0.0613 179.9741 -0.0573 -179.996 179.7898 -0.1488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00080 0.00194 0.00224 0.00342 0.00377 0.00840 0.01009 0.01129 0.01287 0.01471 0.01589 0.01640 0.01707 0.01731 0.01784 0.01935 0.02019 0.02035 0.02087 0.02133 0.02217 0.02262 0.02370 0.02513 0.02518 0.02643 0.02707 0.02755 0.02816 0.02876 0.02898 0.03088 0.03115 0.03149 0.03791 0.03814 0.03891 0.04108 0.04917 0.05740 0.06087 0.08073 0.08185 0.08345 0.08406 0.08695 0.09318 0.10244 0.10723 0.10755 0.11026 0.11458 0.11754 0.11900 0.11995 0.12312 0.13055 0.13129 0.13157 0.13343 0.13419 0.13701 0.16594 0.17202 0.18897 0.18991 0.19001 0.19016 0.19112 0.19139 0.19370 0.19871 0.20213 0.20516 0.20861 0.21100 0.22020 0.22205 0.22981 0.23107 0.24136 0.24906 0.26137 0.26762 0.27186 0.27348 0.29098 0.30714 0.31430 0.32894 0.33517 0.34332 0.34536 0.34652 0.34733 0.34949 0.35247 0.35446 0.35543 0.35662 0.35754 0.36047 0.36130 0.36198 0.36402 0.36592 0.36645 0.36842 0.36862 0.36982 0.37018 0.37106 0.39586 0.40393 0.40674 0.42526 0.43426 0.44229 0.45291 0.45632 0.46229 0.46689 0.46833 0.47127 0.49061 0.49644 0.51795 0.51829 0.54719 0.56879 0.57033 0.71921 0.94937 0.95691 Angle between quadratic step and forces= 76.94 degrees. 1 2 0.00046249 0.00000011 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.07212 2.86327 2.85426 2.08091 2.27113 2.51951 2.27134 2.52075 2.67447 2.68444 2.06988 2.07687 2.07567 2.06999 2.07800 2.07821 2.64605 2.59852 2.06092 2.64597 2.06082 2.59876 2.06106 2.06501 2.60390 2.06484 2.60294 2.74066 2.68678 2.95099 2.53294 2.68857 2.95197 2.53384 2.78592 2.62081 2.62182 2.63760 2.06980 2.51963 2.64079 2.06662 2.63844 2.07013 2.52064 2.64117 2.06606 2.06266 2.06251 5.90325 1.87610 1.91100 1.90340 1.97330 1.88105 1.91745 2.16756 1.95187 2.16367 2.17686 1.94719 2.15911 2.03207 2.04138 1.84996 1.92986 1.93159 1.93008 1.90996 1.91173 1.85054 1.93646 1.93063 1.92575 1.92533 1.89526 2.10027 2.11379 2.06910 2.06096 2.11118 2.11105 2.10009 2.11395 2.06914 2.16066 2.11566 2.00686 2.16126 2.11580 2.00612 2.07327 2.10516 2.10437 1.87264 2.13677 2.27362 1.87149 2.13617 2.27541 1.92818 2.08185 2.27314 1.92853 2.08186 2.27273 2.09139 2.16037 2.03142 2.05402 2.12257 2.10658 2.09174 2.16023 2.03122 2.05445 2.12297 2.10577 2.07955 2.09180 2.11182 2.07959 2.09242 2.11117 2.22939 2.22996 1.42968 1.82381 1.09042 2.25234 2.05407 2.05344 2.30116 3.88452 0.64204 -2.51329 2.75317 -0.40217 -1.40736 1.72049 0.56648 -2.58318 -1.52475 1.60877 2.65641 -0.49326 -0.32099 2.01073 -2.56879 1.19523 -2.75623 -1.05256 3.04851 -0.90295 0.80072 -3.13203 -0.00414 -3.07010 0.06352 -3.13429 -1.04313 1.06142 -3.06351 -0.97111 1.15044 0.01310 -3.12995 -3.13445 0.00569 3.14093 0.00357 0.00514 -3.13221 -0.01042 3.13270 3.13263 -0.00744 3.13726 -0.00902 -0.00582 3.13109 0.02562 -3.08652 -3.12027 0.05077 -0.02288 3.08927 3.12259 -0.04844 -0.00169 3.13262 0.79355 -3.11330 0.02100 -2.31806 -0.01509 3.13230 3.10940 -0.02640 -3.13417 0.01337 2.22645 0.02634 -3.10930 -0.89622 0.01071 3.13090 -0.00184 3.12913 -3.12880 0.00217 3.14064 -0.00691 -1.16088 -0.01717 3.11847 1.96450 -0.00249 -3.12574 0.01103 -3.11842 -3.13719 0.01654 0.01783 -3.12858 -3.11665 0.02012 -0.00033 -3.13923 3.12822 -0.01067 3.12526 -0.00982 -0.02059 3.12752 0.01294 -3.13277 0.00396 3.13896 -3.13286 0.00214 -3.13934 0.00120 0.00068 3.14122 0.00107 3.14114 -0.00100 -3.14152 3.13792 -0.00260 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 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0.00011 0.00042 0.00009 0.00010 0.00004 0.00004 0.00007 0.00008 0.00003 0.00008 0.00008 0.00013 0.00002 0.00007 -0.00004 -0.00002 0.00008 -0.00020 -0.00017 -0.00008 -0.00006 -0.00004 0.00006 -0.00015 -0.00015 0.00000 0.00005 -0.00103 -0.00108 -0.00110 -0.00045 -0.00041 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00005 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00006 0.00012 -0.00008 0.00006 0.00008 -0.00012 0.00002 0.00000 0.00009 -0.00007 0.00002 -0.00012 0.00004 0.00012 -0.00005 0.00011 0.00019 -0.00004 -0.00013 0.00006 0.00003 0.00006 0.00003 0.00010 -0.00006 -0.00028 0.00010 -0.00006 -0.00028 -0.00001 -0.00001 -0.00004 -0.00001 -0.00014 -0.00011 0.00003 -0.00000 0.00014 0.00010 -0.00002 -0.00004 -0.00006 -0.00007 0.00002 0.00003 0.00004 0.00005 0.00001 0.00003 -0.00006 -0.00007 -0.00002 -0.00004 0.00003 0.00003 0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00020 -0.00002 -0.00003 0.00000 -0.00001 0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 -0.00003 0.00001 0.00003 0.00004 -0.00006 0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00004 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00028 0.00003 0.00016 0.00009 -0.00002 -0.00000 0.00011 0.00042 0.00009 0.00010 0.00004 0.00004 0.00007 0.00008 0.00003 0.00008 0.00008 0.00013 0.00002 0.00007 -0.00004 -0.00002 0.00008 -0.00020 -0.00017 -0.00008 -0.00006 -0.00004 0.00006 -0.00015 -0.00015 0.00000 0.00005 -0.00103 -0.00108 -0.00110 -0.00045 -0.00041 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00005 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00006 0.00012 -0.00008 0.00006 0.00008 -0.00012 0.00002 0.00000 0.00009 -0.00007 0.00002 -0.00012 0.00004 0.00012 -0.00005 0.00011 0.00019 -0.00004 -0.00013 0.00006 0.00003 0.00006 0.00003 0.00010 -0.00006 -0.00028 0.00010 -0.00006 -0.00028 -0.00001 -0.00001 -0.00004 -0.00001 -0.00014 -0.00011 0.00003 -0.00000 0.00014 0.00010 -0.00002 -0.00004 -0.00006 -0.00007 0.00002 0.00003 0.00004 0.00005 0.00001 0.00003 -0.00006 -0.00007 -0.00002 -0.00004 0.00003 0.00003 0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 2.07211 2.86327 2.85428 2.08092 2.27114 2.51951 2.27134 2.52073 2.67446 2.68446 2.06987 2.07686 2.07566 2.06998 2.07801 2.07821 2.64606 2.59850 2.06092 2.64597 2.06082 2.59875 2.06106 2.06501 2.60391 2.06484 2.60298 2.74063 2.68679 2.95097 2.53292 2.68856 2.95197 2.53384 2.78594 2.62080 2.62183 2.63759 2.06979 2.51963 2.64081 2.06661 2.63844 2.07013 2.52065 2.64117 2.06606 2.06266 2.06251 5.90305 1.87608 1.91096 1.90340 1.97329 1.88110 1.91745 2.16754 1.95190 2.16366 2.17685 1.94720 2.15910 2.03207 2.04130 1.84992 1.92987 1.93162 1.93012 1.90990 1.91173 1.85055 1.93643 1.93066 1.92571 1.92537 1.89524 2.10028 2.11379 2.06910 2.06095 2.11118 2.11105 2.10010 2.11394 2.06914 2.16065 2.11566 2.00686 2.16126 2.11580 2.00611 2.07326 2.10519 2.10436 1.87263 2.13678 2.27362 1.87148 2.13620 2.27540 1.92817 2.08185 2.27315 1.92854 2.08185 2.27274 2.09140 2.16036 2.03141 2.05401 2.12258 2.10658 2.09175 2.16023 2.03121 2.05444 2.12298 2.10577 2.07956 2.09179 2.11181 2.07960 2.09241 2.11117 2.22936 2.22997 1.42940 1.82384 1.09059 2.25243 2.05405 2.05344 2.30126 3.88494 0.64213 -2.51320 2.75320 -0.40213 -1.40729 1.72056 0.56651 -2.58310 -1.52467 1.60891 2.65642 -0.49319 -0.32104 2.01072 -2.56871 1.19503 -2.75640 -1.05264 3.04845 -0.90299 0.80078 -3.13218 -0.00429 -3.07010 0.06357 -3.13532 -1.04421 1.06033 -3.06395 -0.97152 1.15006 0.01310 -3.12994 -3.13445 0.00569 3.14088 0.00359 0.00510 -3.13220 -0.01042 3.13268 3.13262 -0.00746 3.13726 -0.00904 -0.00580 3.13109 0.02565 -3.08653 -3.12025 0.05075 -0.02292 3.08928 3.12261 -0.04837 -0.00157 3.13254 0.79361 -3.11322 0.02088 -2.31804 -0.01509 3.13239 3.10933 -0.02638 -3.13429 0.01341 2.22656 0.02630 -3.10919 -0.89603 0.01067 3.13077 -0.00177 3.12916 -3.12874 0.00220 3.14074 -0.00697 -1.16116 -0.01707 3.11841 1.96422 -0.00249 -3.12575 0.01099 -3.11843 -3.13733 0.01644 0.01786 -3.12859 -3.11651 0.02023 -0.00035 -3.13927 3.12816 -0.01075 3.12528 -0.00978 -0.02055 3.12757 0.01296 -3.13274 0.00390 3.13889 -3.13288 0.00211 -3.13931 0.00123 0.00072 3.14126 0.00104 3.14112 -0.00101 -3.14153 3.13793 -0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000006 0.002538 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.276519e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 515 A 487 A 487 833 515 99 98 2675.3653587264 47 47 47 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 -0.0437320533 0.000000 1.096521 0.000000 1.515178 2.120595 0.000000 1.510409 2.142184 2.523896 0.000000 2.405586 2.601530 1.201832 3.635592 0.000000 2.407128 2.622905 3.250991 1.201941 4.262754 0.000000 2.354104 3.222310 3.216189 1.333922 4.386222 2.236857 0.000000 2.361357 3.193483 1.333268 2.659256 2.238891 3.312951 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7.502798 4.402390 8.305483 8.000387 6.354428 6.382803 7.419876 6.332955 5.746191 9.398046 9.761441 9.960170 9.707207 2.172805 1.090538 2.172689 3.399326 3.399370 2.524788 0.000000 4.769076 4.612358 4.800338 6.214139 4.235659 7.101841 6.604105 5.930254 6.498791 7.496558 6.696019 6.051075 8.009893 8.323703 8.412574 8.559623 3.403707 2.174541 1.090663 2.124745 3.844568 4.328705 2.524812 0.000000 3.468579 3.837588 3.758116 4.636798 3.818593 5.742752 4.604115 4.570893 5.386501 6.176084 5.953670 4.995164 5.950334 6.070582 6.462238 6.597764 3.844543 3.422954 2.181077 1.092755 3.330666 4.933725 4.338577 2.504854 0.000000 5.176706 5.835641 4.087829 6.176838 3.738322 7.141040 6.143674 4.087753 3.629292 4.268757 4.156219 2.571557 7.272897 7.359589 8.191545 7.349784 2.181230 3.423108 3.844633 3.330369 1.092664 2.505159 4.338806 4.933879 4.173851 0.000000 3.843936 4.457219 3.293409 4.994058 3.146912 6.085768 4.944170 3.748182 4.047677 4.827474 4.663390 3.342176 6.235870 6.336918 7.009208 6.591708 2.398318 2.796553 2.398779 1.377924 1.377417 3.372806 3.887039 3.373400 2.089202 2.088198 0.000000 3.607053 4.531965 3.825774 4.029027 4.481518 5.220342 3.302052 3.843708 4.667849 5.028159 5.599973 4.373149 4.336050 4.100692 5.116848 4.942316 5.100150 5.345807 4.481988 3.108159 3.938351 6.038946 6.411327 5.078567 2.633565 4.150573 2.704450 0.000000 4.682088 5.672221 4.042008 5.128028 4.459531 6.179091 4.567454 3.532203 3.548245 3.698745 4.562945 2.897996 5.417184 5.216655 6.434382 5.555519 4.482175 5.346832 5.101835 3.940082 3.108096 5.078244 6.412372 6.040952 4.153307 2.631574 2.705303 2.469835 0.000000 4.420442 5.452861 4.560178 4.414788 5.373029 5.510050 3.377886 4.162866 4.861749 4.908239 5.909143 4.650281 3.997763 3.478462 4.901830 4.500200 6.128129 6.575008 5.832475 4.462497 4.838033 6.958011 7.659045 6.483787 4.054718 4.752078 3.810492 1.421781 2.380426 0.000000 4.980200 6.050904 4.664196 5.042514 5.357198 6.065728 4.159074 3.987331 4.252930 4.135573 5.343770 3.896404 4.712646 4.272382 5.747637 4.900496 5.832746 6.575632 6.129067 4.838957 4.462719 6.483859 7.659674 6.959102 4.753858 4.053915 3.811006 2.379359 1.422729 1.474246 0.000000 4.207127 4.897599 5.122929 4.228260 5.920944 5.277152 3.344517 5.319290 6.460145 6.772993 7.315715 6.406038 4.072088 3.708506 4.434677 5.043729 6.962204 6.850026 5.671999 4.445000 5.987942 7.990981 7.815062 5.871413 3.495463 6.367441 4.635467 2.287642 4.691314 2.721721 4.173496 0.000000 5.050663 6.032992 5.498953 4.717820 6.433638 5.706061 3.470740 5.099058 5.945835 5.886312 6.978189 5.887044 3.697261 2.890650 4.449831 4.360102 7.433409 7.765473 6.885850 5.516357 6.178475 8.301993 8.833910 7.402010 4.902643 6.136571 5.067318 2.423574 3.734402 1.386874 2.595858 2.408556 0.000000 6.498174 7.483996 5.562826 6.750358 5.877514 7.610437 6.211096 4.689562 4.056229 3.738897 4.955607 3.399624 6.751288 6.507100 7.843481 6.568214 5.676259 6.854933 6.967186 5.992376 4.448718 5.875321 7.820202 7.996205 6.372223 3.497639 4.639079 4.692149 2.288940 4.175055 2.722952 6.792385 5.290880 0.000000 6.087481 7.177159 5.679496 5.939204 6.396434 6.828779 4.998302 4.766308 4.790364 4.364392 5.870520 4.506289 5.228464 4.678582 6.293514 5.214869 6.887311 7.767046 7.435133 6.180189 5.517885 7.403360 8.835441 8.303738 6.138959 4.903489 5.068819 3.733657 2.424860 2.596094 1.387409 5.289394 3.266076 2.409139 0.000000 4.950426 5.777965 5.742130 4.624769 6.670296 5.588814 3.448840 5.619160 6.677120 6.766161 7.627691 6.674943 3.735797 3.030759 4.188739 4.653598 7.794548 7.879568 6.809190 5.500960 6.668675 8.760059 8.897028 7.127435 4.667497 6.840298 5.400902 2.731658 4.719192 2.382707 3.809636 1.395759 1.397448 6.532170 4.639767 0.000000 4.579081 5.064288 5.694053 4.611151 6.441860 5.553677 3.896798 6.059375 7.280521 7.658355 8.059055 7.269966 4.575987 4.310469 4.692891 5.623508 7.539398 7.236774 5.951865 4.872041 6.699790 8.603585 8.122357 5.951126 3.819497 7.197769 5.324103 3.265982 5.718919 3.816859 5.265030 1.095289 3.403278 7.862259 6.381075 2.160696 0.000000 5.911334 6.918911 6.286645 5.397638 7.263434 6.271516 4.093645 5.705513 6.440934 6.201722 7.497108 6.426874 3.973575 2.996330 4.728927 4.490925 8.295141 8.727520 7.912156 6.538308 6.991412 9.104024 9.806675 8.467238 5.973677 6.816640 5.977645 3.430270 4.261252 2.170138 2.919051 3.407218 1.093606 5.401265 3.104672 2.170077 4.317099 0.000000 6.776898 7.834904 6.074423 6.749051 6.620421 7.577329 5.987607 5.077508 4.695202 4.170215 5.687020 4.287014 6.268226 5.849510 7.361177 6.080668 6.812540 7.883131 7.798109 6.671945 5.504115 7.130691 8.900684 8.763683 6.844003 4.669855 5.403769 4.719137 2.733195 3.810440 2.383641 6.531178 4.640367 1.396201 1.397647 5.994165 7.625742 4.495066 0.000000 7.300499 8.236693 6.221038 7.600717 6.397021 8.397505 7.160730 5.342531 4.460594 4.105955 5.198701 3.767483 7.691531 7.499119 8.783628 7.417853 5.957271 7.242936 7.545412 6.704922 4.876474 5.956314 8.128965 8.609925 7.203074 3.822276 5.328182 5.720090 3.267220 5.266928 3.818323 7.862694 6.383087 1.095465 3.404167 7.627293 8.924521 6.459000 2.161449 0.000000 6.625109 7.720842 6.397581 6.261257 7.224800 7.082871 5.178317 5.454969 5.609859 5.089718 6.685821 5.459721 5.137237 4.418609 6.147514 5.137109 7.913020 8.728320 8.296128 6.992571 6.539432 8.468023 9.807322 9.104954 6.818573 5.974366 5.978764 4.260498 3.431463 2.919345 2.170611 5.399961 3.104897 3.407237 1.093314 4.494692 6.457083 2.585546 2.169521 4.317382 0.000000 5.754628 6.512916 6.664721 5.249927 7.635742 6.078288 4.060114 6.525104 7.621843 7.648705 8.559765 7.687962 4.039741 3.238831 4.279959 4.995200 8.868464 8.905797 7.787614 6.510964 7.756997 9.843280 9.904788 8.027428 5.620170 7.928982 6.478971 3.821812 5.755952 3.385607 4.745070 2.157815 2.171495 7.456002 5.403800 1.091511 2.483872 2.517899 6.792259 8.549753 5.071486 0.000000 7.735457 8.795504 7.018716 7.595800 7.577108 8.341555 6.810305 5.937968 5.461912 4.787396 6.392690 5.129956 6.922793 6.460121 8.003357 6.634450 7.791694 8.909830 8.872191 7.760292 6.514752 8.031704 9.908980 9.846954 7.932489 5.623533 6.482020 5.755426 3.823312 4.745286 3.386172 7.454283 5.403688 2.158526 2.171218 6.791515 8.547364 5.071081 1.091431 2.485260 2.516538 7.497035 0.000000 3.756229 4.636013 3.369706 4.521187 3.700042 5.670560 4.122596 3.392033 3.818549 4.325930 4.699006 3.230858 5.260544 5.189668 6.132129 5.625220 3.724465 4.245947 3.725222 2.457150 2.456162 4.579803 5.336183 4.580899 2.591562 2.589288 1.450297 1.561595 1.562117 2.404187 2.404346 3.800172 3.724143 3.802394 3.724972 4.271318 4.693344 4.572668 4.273000 4.695784 4.573319 5.362684 5.364269 0.000000 5.545033 6.479744 4.594653 6.035968 4.799400 6.985496 5.616202 3.962344 3.465227 3.513380 4.368671 2.616312 6.405403 6.264141 7.456739 6.359843 4.416426 5.545847 5.634308 4.686286 3.142312 4.732091 6.533285 6.667557 5.137469 2.261921 3.321284 3.791900 1.340848 3.657405 2.421990 6.030684 4.959058 1.333867 2.820732 6.027184 7.051472 5.337294 2.408130 2.068271 3.913971 7.042570 3.378447 2.636576 0.000000 3.507578 4.232364 4.187116 3.950168 4.833969 5.114835 3.309079 4.513104 5.559233 6.016261 6.381965 5.376689 4.384334 4.213496 4.914006 5.205521 5.629718 5.541622 4.413120 3.139444 4.682096 6.662685 6.528935 4.729492 2.261484 5.132840 3.318014 1.340374 3.791049 2.421139 3.656034 1.333329 2.820115 6.030798 4.957878 2.407357 2.067779 3.913656 6.026479 7.051918 5.336278 3.377429 7.041310 2.634588 5.092674 0.000000 1.101171 1.789810 2.127699 2.150364 2.851856 3.234092 2.447064 2.920245 4.185270 4.869460 4.704346 4.331234 3.852667 4.312208 4.283576 4.418306 5.030836 4.849498 3.878341 2.959870 4.345914 5.999022 5.722040 4.181833 2.508768 4.909470 3.253846 2.772831 4.283373 3.794135 4.551799 3.293520 4.426098 6.338612 5.790177 4.207996 3.669010 5.394859 6.590765 7.215972 6.324885 5.068218 7.604093 3.123867 5.308341 2.480030 0.000000 C20H19BN3O4(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 0 0 357.04269999999985 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:47nCHC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s1;/rC:-.125,2.542,-.6493;.2948,3.5539,-.6958;.7755,1.6373,-1.4657;-1.5504,2.5643,-1.1483;1.9718,1.7416,-1.5151;-1.9654,3.3011,-2.0024;-2.3011,1.6521,-.5287;.0822,.6989,-2.1109;.8229,-.2191,-2.9025;.0821,-.848,-3.4079;1.4414,.3156,-3.637;1.4645,-.847,-2.2697;-3.6359,1.5224,-.9809;-4.0915,.744,-.3592;-4.1829,2.4697,-.869;-3.6591,1.2272,-2.04;4.3403,-.1751,.3018;4.5586,.9998,1.0316;3.4809,1.5461,1.7391;2.2461,.942,1.699;3.0942,-.7559,.277;5.1464,-.6464,-.2617;5.54,1.4749,1.0495;3.5976,2.4551,2.3305;1.3686,1.3167,2.2315;2.8601,-1.6706,-.273;2.0341,-.2013,.9596;-.6058,-.2834,1.5409;.2822,-2.0652,.0791;-1.64,-1.1883,1.1757;-1.112,-2.247,.2961;-2.0743,.9944,2.7426;-2.9257,-.9761,1.6503;.3656,-3.9072,-1.2771;-1.7603,-3.3121,-.3124;-3.1437,.1443,2.4564;-2.2358,1.8841,3.3606;-3.7472,-1.6546,1.4033;-.998,-4.1621,-1.1186;.9734,-4.5648,-1.9081;-2.8306,-3.4868,-.174;-4.1349,.3644,2.8571;-1.4538,-5.0161,-1.6226;.7113,-.7892,.8716;1.0014,-2.8872,-.6987;-.83,.7926,2.308;-.0992,2.1896,.3936; 0.2158399 0.1852690 0.1523082 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= 512 512 512 512 512 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1262.28733359368 -1262.28733359 1 0.7900 1.249820048859e+03 -8.288126394957e+03 3.100697385830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572320864 LenY= 1572055124 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. 0.7900 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14182 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= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.65D-14 1.00D-09 XBig12= 5.17D+02 1.54D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.65D-14 1.00D-09 XBig12= 7.21D+01 2.08D+00. 141 vectors produced by pass 2 Test12= 7.65D-14 1.00D-09 XBig12= 2.08D+00 2.67D-01. 141 vectors produced by pass 3 Test12= 7.65D-14 1.00D-09 XBig12= 4.26D-02 3.45D-02. 141 vectors produced by pass 4 Test12= 7.65D-14 1.00D-09 XBig12= 5.82D-04 3.59D-03. 141 vectors produced by pass 5 Test12= 7.65D-14 1.00D-09 XBig12= 5.23D-06 2.98D-04. 141 vectors produced by pass 6 Test12= 7.65D-14 1.00D-09 XBig12= 3.87D-08 1.41D-05. 95 vectors produced by pass 7 Test12= 7.65D-14 1.00D-09 XBig12= 3.02D-10 1.09D-06. 22 vectors produced by pass 8 Test12= 7.65D-14 1.00D-09 XBig12= 2.36D-12 7.66D-08. 3 vectors produced by pass 9 Test12= 7.65D-14 1.00D-09 XBig12= 2.45D-14 1.27D-08. 2 vectors produced by pass 10 Test12= 7.65D-14 1.00D-09 XBig12= 3.96D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1109 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.026 77.087 281.756 -14.621 68.193 195.534 403.492 48.071 306.071 -24.465 74.179 234.523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C O O O O C H H H C H H H C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 1 0.00027 0.00011 0.00043 0.00007 0.00031 0.00003 -0.00009 0.00671 0.00010 0.00001 0.00004 0.00010 -0.00005 0.00001 0.00000 0.00002 -0.03725 0.05624 -0.03736 0.04729 0.04735 0.00166 -0.00457 0.00167 -0.00378 -0.00377 -0.06146 -0.02923 -0.02911 0.00906 0.00888 -0.01173 -0.01088 -0.01152 -0.01080 0.01413 0.00045 0.00043 0.01400 0.00044 0.00043 -0.00118 -0.00117 0.04504 0.01604 0.01633 0.00004 0.30227 0.50017 0.48477 0.08290 -0.18895 -0.01647 0.05706 -4.06903 0.11781 0.02767 0.19538 0.44728 -0.05585 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0.002026 -0.001569 0.002053 -0.155161 -0.088564 -0.085309 -0.001225 0.9281 0.2881 -0.236 0.0673 0.4936 0.8671 -0.3663 0.8206 -0.4387 -0.002 -0.0014 0.0034 -0.269 -0.187 0.456 -0.096 -0.067 0.163 -0.09 -0.062 0.152 1 C 13 -0.2318 0.3424 0.9105 0.9404 0.3184 0.1197 -0.2489 0.884 -0.3957 -0.0013 -9.0E-4 0.0022 -0.687 -0.484 1.171 -0.245 -0.173 0.418 -0.229 -0.161 0.391 2 H 1 -0.5976 0.5278 0.6036 0.7947 0.4902 0.358 0.1069 -0.6936 0.7124 -0.0026 -0.0017 0.0043 -0.355 -0.223 0.578 -0.127 -0.08 0.206 -0.118 -0.074 0.193 3 C 13 0.042 0.5672 0.8225 0.8149 0.4568 -0.3567 -0.578 0.6853 -0.443 -0.0011 -9.0E-4 0.002 -0.152 -0.123 0.275 -0.054 -0.044 0.098 -0.051 -0.041 0.092 4 C 13 0.0245 0.2716 0.9621 0.9252 -0.3708 0.0811 0.3788 0.8881 -0.2604 -0.0018 -0.0014 0.0032 0.129 0.099 -0.228 0.046 0.035 -0.081 0.043 0.033 -0.076 5 O 17 0.2782 0.7133 0.6433 0.7434 0.2642 -0.6144 -0.6082 0.6492 -0.4568 -7.0E-4 -4.0E-4 0.0012 0.054 0.031 -0.086 0.019 0.011 -0.031 0.018 0.01 -0.029 6 O 17 0.0628 0.5825 0.8104 0.6751 0.5733 -0.4643 0.7351 -0.5763 0.3572 -0.0015 -9.0E-4 0.0024 0.107 0.068 -0.175 0.038 0.024 -0.063 0.036 0.023 -0.058 7 O 17 -0.4075 0.7193 0.5627 0.9052 0.3996 0.1447 0.1208 -0.5683 0.8139 -0.0162 -0.0156 0.0318 1.171 1.132 -2.303 0.418 0.404 -0.822 0.39 0.378 -0.768 8 O 17 0.3993 0.9128 0.0858 0.9048 -0.3773 -0.1973 0.1478 -0.1564 0.9766 -0.002 -0.0015 0.0035 -0.265 -0.2 0.465 -0.095 -0.071 0.166 -0.088 -0.067 0.155 9 C 13 0.852 -0.4952 -0.1699 0.4729 0.8672 -0.1561 0.2247 0.0527 0.973 -0.0012 -0.001 0.0022 -0.661 -0.53 1.191 -0.236 -0.189 0.425 -0.221 -0.177 0.397 10 H 1 -0.1797 0.9668 0.1817 0.9833 0.1711 0.0623 -0.0291 -0.1899 0.9814 -0.0012 -9.0E-4 0.002 -0.617 -0.466 1.083 -0.22 -0.166 0.387 -0.206 -0.155 0.361 11 H 1 -0.1057 0.9921 -0.0681 0.9943 0.1064 0.0064 -0.0136 0.067 0.9977 -0.0025 -0.0017 0.0043 -1.345 -0.923 2.268 -0.48 -0.329 0.809 -0.449 -0.308 0.757 12 H 1 0.4095 0.9024 0.1345 -0.4211 0.0562 0.9053 0.8093 -0.4273 0.403 -9.0E-4 -5.0E-4 0.0013 -0.115 -0.066 0.181 -0.041 -0.024 0.065 -0.038 -0.022 0.06 13 C 13 0.3431 0.9312 -0.1233 -0.3329 0.2433 0.911 0.8784 -0.2715 0.3934 -0.0011 -4.0E-4 0.0014 -0.572 -0.195 0.766 -0.204 -0.069 0.274 -0.191 -0.065 0.256 14 H 1 0.2674 0.7719 0.5767 -0.5931 -0.3398 0.7299 0.7594 -0.5373 0.367 -5.0E-4 -4.0E-4 0.001 -0.29 -0.22 0.511 -0.104 -0.079 0.182 -0.097 -0.073 0.17 15 H 1 0.2367 0.9302 0.2807 -0.6044 -0.0853 0.7921 0.7607 -0.3571 0.542 -6.0E-4 -6.0E-4 0.0012 -0.328 -0.295 0.623 -0.117 -0.105 0.222 -0.109 -0.099 0.208 16 H 1 0.2412 -0.545 0.803 0.7041 -0.4712 -0.5313 0.6679 0.6935 0.27 -0.1249 0.0552 0.0697 -16.759 7.412 9.346 -5.98 2.645 3.335 -5.59 2.472 3.118 17 C 13 -0.3575 0.7174 0.598 0.9 0.4357 0.0154 0.2495 -0.5437 0.8014 -0.1691 -0.1556 0.3247 -22.688 -20.88 43.568 -8.096 -7.451 15.546 -7.568 -6.965 14.533 18 C 13 0.2445 -0.5504 0.7983 0.0579 0.8301 0.5546 0.9679 0.0894 -0.2348 -0.1255 0.0555 0.07 -16.838 7.449 9.389 -6.008 2.658 3.35 -5.617 2.485 3.132 19 C 13 0.3376 0.8169 0.4676 0.9101 -0.1564 -0.3838 0.2404 -0.5552 0.7962 -0.1378 -0.1315 0.2692 -18.488 -17.64 36.128 -6.597 -6.294 12.891 -6.167 -5.884 12.051 20 C 13 0.866 -0.2548 -0.4302 0.4401 0.7968 0.4141 0.2372 -0.5479 0.8022 -0.1377 -0.1315 0.2692 -18.476 -17.645 36.12 -6.593 -6.296 12.889 -6.163 -5.886 12.048 21 C 13 0.2179 -0.5312 0.8187 0.6966 -0.5029 -0.5117 0.6835 0.6819 0.2604 -0.0041 -0.0035 0.0077 -2.197 -1.892 4.088 -0.784 -0.675 1.459 -0.733 -0.631 1.364 22 H 1 -0.3572 0.7173 0.5982 0.2442 -0.5465 0.8011 0.9015 0.4322 0.02 -0.0227 -4.0E-4 0.0232 -12.127 -0.232 12.358 -4.327 -0.083 4.41 -4.045 -0.077 4.122 23 H 1 0.2414 -0.5702 0.7853 0.0468 0.8151 0.5774 0.9693 0.1026 -0.2235 -0.0041 -0.0036 0.0077 -2.203 -1.907 4.11 -0.786 -0.681 1.466 -0.735 -0.636 1.371 24 H 1 0.562 0.7622 0.3214 0.2578 -0.5306 0.8075 0.786 -0.3709 -0.4946 -0.0131 -0.0036 0.0167 -7.0 -1.901 8.902 -2.498 -0.678 3.176 -2.335 -0.634 2.969 25 H 1 0.9463 -0.0093 -0.3233 0.2671 -0.541 0.7975 0.1823 0.841 0.5094 -0.013 -0.0037 0.0167 -6.943 -1.973 8.915 -2.477 -0.704 3.181 -2.316 -0.658 2.974 26 H 1 0.1951 -0.5676 0.7998 0.9105 0.408 0.0675 -0.3647 0.7151 0.5964 -0.1232 0.0579 0.0653 -4.752 2.235 2.518 -1.696 0.797 0.898 -1.585 0.745 0.84 27 N 14 0.1128 -0.5712 0.813 0.9675 0.2494 0.0411 -0.2262 0.782 0.5808 -0.0183 0.0039 0.0144 -2.457 0.524 1.933 -0.877 0.187 0.69 -0.819 0.175 0.645 28 C 13 0.1971 -0.5721 0.7962 0.8534 0.4999 0.1479 -0.4826 0.6503 0.5867 -0.0172 0.0033 0.014 -2.312 0.439 1.873 -0.825 0.157 0.668 -0.771 0.146 0.625 29 C 13 0.048 0.8329 0.5513 0.9747 0.0814 -0.208 0.2181 -0.5474 0.808 -0.0405 -0.0343 0.0748 -5.435 -4.601 10.036 -1.939 -1.642 3.581 -1.813 -1.535 3.348 30 C 13 0.7015 -0.48 -0.5269 0.6831 0.6638 0.3047 0.2035 -0.5737 0.7934 -0.0401 -0.034 0.0741 -5.388 -4.556 9.944 -1.922 -1.626 3.548 -1.797 -1.52 3.317 31 C 13 0.2045 -0.5314 0.8221 0.1307 0.8471 0.5151 0.9701 -0.0021 -0.2427 -0.0396 0.0163 0.0233 -5.317 2.191 3.126 -1.897 0.782 1.115 -1.773 0.731 1.043 32 C 13 0.2094 -0.5471 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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 12.3799 22.8760 31.1144 36.5773 48.9335 69.1912 82.2074 88.7818 95.1931 104.9494 107.2776 111.1511 124.9746 127.6120 133.2978 148.9110 183.0283 195.9299 204.9757 208.6467 280.6957 290.2976 300.3385 306.5378 309.0194 363.2454 391.3160 418.1753 426.1599 434.0263 438.2276 462.5653 475.8742 502.3448 592.6406 603.2769 615.7766 619.9760 634.6953 636.8105 658.5754 672.1858 694.3602 707.4130 716.9472 769.9380 786.2143 804.3659 808.8238 819.9554 825.2097 862.9965 885.4195 886.7472 917.6102 938.7815 945.3559 952.5634 973.0921 978.4378 981.2918 989.9387 1012.4231 1014.6969 1024.7434 1026.1306 1032.8658 1067.7334 1084.8964 1085.9257 1097.4780 1113.5036 1115.5844 1116.2694 1144.8920 1157.7201 1160.0345 1184.6046 1186.2872 1188.3437 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AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:47nCHC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s1;/rC:.2746,-.2783,-2.5434;.8509,-.2178,-3.4743;.9632,-1.2866,-1.6462;-1.1557,-.6468,-2.8591;2.1551,-1.422,-1.5725;-1.4958,-1.351,-3.7718;-2.0064,-.1,-1.9892;.0874,-1.9961,-.934;.6179,-2.9684,-.0445;-.2454,-3.4925,.3795;1.2696,-3.6702,-.5835;1.1855,-2.4864,.763;-3.3695,-.4514,-2.1354;-3.9076,.0914,-1.3506;-3.746,-.1619,-3.1271;-3.5054,-1.5356,-2.0115;4.2843,-.0986,.9375;4.7363,.7676,-.0655;3.8079,1.6333,-.6564;2.4908,1.6134,-.2615;2.9607,-.0991,1.3102;4.9662,-.7888,1.4355;5.7815,.7689,-.3765;4.1078,2.3343,-1.4363;1.7206,2.2655,-.6808;2.5468,-.7501,2.084;2.0495,.7417,.7101;-.5277,1.5269,.4747;-.0345,-.2401,2.1283;-1.7164,1.1272,1.1445;-1.4238,.0664,2.1256;-1.6908,3.0158,-.8152;-2.9186,1.7339,.8127;-.3371,-1.8433,3.7338;-2.2737,-.6284,2.9739;-2.9004,2.7047,-.1923;-1.6663,3.7638,-1.6149;-3.8536,1.4646,1.312;-1.7117,-1.6074,3.7981;.1151,-2.6094,4.3731;-3.3477,-.4258,3.0018;-3.8158,3.2146,-.498;-2.3312,-2.1858,4.4857;.6454,.6843,1.0684;.4914,-1.1834,2.923;-.5253,2.4535,-.4938;.3061,.699,-2.0369; chk=23_2COOMe_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 46 47 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_2COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1293 A 1134 A 1134 1751 1293 99 98 2675.3653587264 47 47 47 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 -0.0437320533 0.000000 1.096521 0.000000 1.515178 2.120595 0.000000 1.510409 2.142184 2.523896 0.000000 2.405586 2.601530 1.201832 3.635592 0.000000 2.407128 2.622905 3.250991 1.201941 4.262754 0.000000 2.354104 3.222310 3.216189 1.333922 4.386222 2.236857 0.000000 2.361357 3.193483 1.333268 2.659256 2.238891 3.312951 3.015355 0.000000 3.687652 4.402675 2.347981 4.056715 2.662539 4.579989 4.346935 1.420545 0.000000 4.375459 5.174666 3.229557 4.406193 3.722860 4.835543 4.496695 2.018712 1.095333 0.000000 4.041820 4.522314 2.627705 4.494551 2.610920 4.815713 5.045196 2.079192 1.099033 1.803928 0.000000 4.078913 4.818012 2.700586 4.688762 2.743651 5.389133 4.843258 2.079916 1.098395 1.790743 1.794885 0.000000 3.670984 4.433840 4.439504 2.337280 5.637392 2.645400 1.415271 3.972368 5.158133 5.033170 5.855796 5.769737 0.000000 4.364634 5.220000 5.070552 3.223833 6.252628 3.709351 2.014688 4.526688 5.616724 5.408188 6.445210 6.086992 1.095390 0.000000 4.064432 4.610282 5.063056 2.648884 6.231177 2.625450 2.079694 4.782163 6.035108 5.970211 6.628300 6.697469 1.099632 1.801757 0.000000 4.018966 4.780498 4.490377 2.651253 5.678604 2.677854 2.075700 3.779033 4.787823 4.491501 5.421784 5.532287 1.099743 1.801587 1.785968 0.000000 5.312826 5.591658 4.372243 6.656413 3.547506 7.560122 6.938112 4.971593 4.758354 5.687489 4.915113 3.915896 8.255129 8.507507 9.000576 8.452234 0.000000 5.209604 5.261875 4.577606 6.672325 3.705087 7.554071 7.065137 5.477611 5.560451 6.569866 5.655135 4.886989 8.454208 8.764961 9.065655 8.775895 1.400230 0.000000 4.438363 4.484576 4.195024 5.889684 3.592485 6.836785 6.211798 5.205003 5.632593 6.616365 5.880159 5.085647 7.618959 7.898615 8.147923 8.084721 2.401486 1.400186 0.000000 3.700882 4.045296 3.558232 5.015231 3.323400 6.082976 5.113174 4.388296 4.954545 5.828194 5.432507 4.422897 6.489773 6.666425 7.089444 6.995179 2.754200 2.407531 1.375203 0.000000 4.700751 5.230392 3.760391 5.884502 3.272459 6.874178 5.962983 4.109848 3.944156 4.760261 4.381667 3.024868 7.215749 7.368091 8.041963 7.409937 1.375075 2.407584 2.754394 2.371511 0.000000 6.172806 6.431857 5.076356 7.479431 4.165538 8.318081 7.798720 5.556574 5.084212 5.965451 5.103415 4.198607 9.074675 9.342464 9.854635 9.176504 1.090591 2.174426 3.403580 3.844304 2.124547 0.000000 6.009774 5.905997 5.390108 7.502798 4.402390 8.305483 8.000387 6.354428 6.382803 7.419876 6.332955 5.746191 9.398046 9.761441 9.960170 9.707207 2.172805 1.090538 2.172689 3.399326 3.399370 2.524788 0.000000 4.769076 4.612358 4.800338 6.214139 4.235659 7.101841 6.604105 5.930254 6.498791 7.496558 6.696019 6.051075 8.009893 8.323703 8.412574 8.559623 3.403707 2.174541 1.090663 2.124745 3.844568 4.328705 2.524812 0.000000 3.468579 3.837588 3.758116 4.636798 3.818593 5.742752 4.604115 4.570893 5.386501 6.176084 5.953670 4.995164 5.950334 6.070582 6.462238 6.597764 3.844543 3.422954 2.181077 1.092755 3.330666 4.933725 4.338577 2.504854 0.000000 5.176706 5.835641 4.087829 6.176838 3.738322 7.141040 6.143674 4.087753 3.629292 4.268757 4.156219 2.571557 7.272897 7.359589 8.191545 7.349784 2.181230 3.423108 3.844633 3.330369 1.092664 2.505159 4.338806 4.933879 4.173851 0.000000 3.843936 4.457219 3.293409 4.994058 3.146912 6.085768 4.944170 3.748182 4.047677 4.827474 4.663390 3.342176 6.235870 6.336918 7.009208 6.591708 2.398318 2.796553 2.398779 1.377924 1.377417 3.372806 3.887039 3.373400 2.089202 2.088198 0.000000 3.607053 4.531965 3.825774 4.029027 4.481518 5.220342 3.302052 3.843708 4.667849 5.028159 5.599973 4.373149 4.336050 4.100692 5.116848 4.942316 5.100150 5.345807 4.481988 3.108159 3.938351 6.038946 6.411327 5.078567 2.633565 4.150573 2.704450 0.000000 4.682088 5.672221 4.042008 5.128028 4.459531 6.179091 4.567454 3.532203 3.548245 3.698745 4.562945 2.897996 5.417184 5.216655 6.434382 5.555519 4.482175 5.346832 5.101835 3.940082 3.108096 5.078244 6.412372 6.040952 4.153307 2.631574 2.705303 2.469835 0.000000 4.420442 5.452861 4.560178 4.414788 5.373029 5.510050 3.377886 4.162866 4.861749 4.908239 5.909143 4.650281 3.997763 3.478462 4.901830 4.500200 6.128129 6.575008 5.832475 4.462497 4.838033 6.958011 7.659045 6.483787 4.054718 4.752078 3.810492 1.421781 2.380426 0.000000 4.980200 6.050904 4.664196 5.042514 5.357198 6.065728 4.159074 3.987331 4.252930 4.135573 5.343770 3.896404 4.712646 4.272382 5.747637 4.900496 5.832746 6.575632 6.129067 4.838957 4.462719 6.483859 7.659674 6.959102 4.753858 4.053915 3.811006 2.379359 1.422729 1.474246 0.000000 4.207127 4.897599 5.122929 4.228260 5.920944 5.277152 3.344517 5.319290 6.460145 6.772993 7.315715 6.406038 4.072088 3.708506 4.434677 5.043729 6.962204 6.850026 5.671999 4.445000 5.987942 7.990981 7.815062 5.871413 3.495463 6.367441 4.635467 2.287642 4.691314 2.721721 4.173496 0.000000 5.050663 6.032992 5.498953 4.717820 6.433638 5.706061 3.470740 5.099058 5.945835 5.886312 6.978189 5.887044 3.697261 2.890650 4.449831 4.360102 7.433409 7.765473 6.885850 5.516357 6.178475 8.301993 8.833910 7.402010 4.902643 6.136571 5.067318 2.423574 3.734402 1.386874 2.595858 2.408556 0.000000 6.498174 7.483996 5.562826 6.750358 5.877514 7.610437 6.211096 4.689562 4.056229 3.738897 4.955607 3.399624 6.751288 6.507100 7.843481 6.568214 5.676259 6.854933 6.967186 5.992376 4.448718 5.875321 7.820202 7.996205 6.372223 3.497639 4.639079 4.692149 2.288940 4.175055 2.722952 6.792385 5.290880 0.000000 6.087481 7.177159 5.679496 5.939204 6.396434 6.828779 4.998302 4.766308 4.790364 4.364392 5.870520 4.506289 5.228464 4.678582 6.293514 5.214869 6.887311 7.767046 7.435133 6.180189 5.517885 7.403360 8.835441 8.303738 6.138959 4.903489 5.068819 3.733657 2.424860 2.596094 1.387409 5.289394 3.266076 2.409139 0.000000 4.950426 5.777965 5.742130 4.624769 6.670296 5.588814 3.448840 5.619160 6.677120 6.766161 7.627691 6.674943 3.735797 3.030759 4.188739 4.653598 7.794548 7.879568 6.809190 5.500960 6.668675 8.760059 8.897028 7.127435 4.667497 6.840298 5.400902 2.731658 4.719192 2.382707 3.809636 1.395759 1.397448 6.532170 4.639767 0.000000 4.579081 5.064288 5.694053 4.611151 6.441860 5.553677 3.896798 6.059375 7.280521 7.658355 8.059055 7.269966 4.575987 4.310469 4.692891 5.623508 7.539398 7.236774 5.951865 4.872041 6.699790 8.603585 8.122357 5.951126 3.819497 7.197769 5.324103 3.265982 5.718919 3.816859 5.265030 1.095289 3.403278 7.862259 6.381075 2.160696 0.000000 5.911334 6.918911 6.286645 5.397638 7.263434 6.271516 4.093645 5.705513 6.440934 6.201722 7.497108 6.426874 3.973575 2.996330 4.728927 4.490925 8.295141 8.727520 7.912156 6.538308 6.991412 9.104024 9.806675 8.467238 5.973677 6.816640 5.977645 3.430270 4.261252 2.170138 2.919051 3.407218 1.093606 5.401265 3.104672 2.170077 4.317099 0.000000 6.776898 7.834904 6.074423 6.749051 6.620421 7.577329 5.987607 5.077508 4.695202 4.170215 5.687020 4.287014 6.268226 5.849510 7.361177 6.080668 6.812540 7.883131 7.798109 6.671945 5.504115 7.130691 8.900684 8.763683 6.844003 4.669855 5.403769 4.719137 2.733195 3.810440 2.383641 6.531178 4.640367 1.396201 1.397647 5.994165 7.625742 4.495066 0.000000 7.300499 8.236693 6.221038 7.600717 6.397021 8.397505 7.160730 5.342531 4.460594 4.105955 5.198701 3.767483 7.691531 7.499119 8.783628 7.417853 5.957271 7.242936 7.545412 6.704922 4.876474 5.956314 8.128965 8.609925 7.203074 3.822276 5.328182 5.720090 3.267220 5.266928 3.818323 7.862694 6.383087 1.095465 3.404167 7.627293 8.924521 6.459000 2.161449 0.000000 6.625109 7.720842 6.397581 6.261257 7.224800 7.082871 5.178317 5.454969 5.609859 5.089718 6.685821 5.459721 5.137237 4.418609 6.147514 5.137109 7.913020 8.728320 8.296128 6.992571 6.539432 8.468023 9.807322 9.104954 6.818573 5.974366 5.978764 4.260498 3.431463 2.919345 2.170611 5.399961 3.104897 3.407237 1.093314 4.494692 6.457083 2.585546 2.169521 4.317382 0.000000 5.754628 6.512916 6.664721 5.249927 7.635742 6.078288 4.060114 6.525104 7.621843 7.648705 8.559765 7.687962 4.039741 3.238831 4.279959 4.995200 8.868464 8.905797 7.787614 6.510964 7.756997 9.843280 9.904788 8.027428 5.620170 7.928982 6.478971 3.821812 5.755952 3.385607 4.745070 2.157815 2.171495 7.456002 5.403800 1.091511 2.483872 2.517899 6.792259 8.549753 5.071486 0.000000 7.735457 8.795504 7.018716 7.595800 7.577108 8.341555 6.810305 5.937968 5.461912 4.787396 6.392690 5.129956 6.922793 6.460121 8.003357 6.634450 7.791694 8.909830 8.872191 7.760292 6.514752 8.031704 9.908980 9.846954 7.932489 5.623533 6.482020 5.755426 3.823312 4.745286 3.386172 7.454283 5.403688 2.158526 2.171218 6.791515 8.547364 5.071081 1.091431 2.485260 2.516538 7.497035 0.000000 3.756229 4.636013 3.369706 4.521187 3.700042 5.670560 4.122596 3.392033 3.818549 4.325930 4.699006 3.230858 5.260544 5.189668 6.132129 5.625220 3.724465 4.245947 3.725222 2.457150 2.456162 4.579803 5.336183 4.580899 2.591562 2.589288 1.450297 1.561595 1.562117 2.404187 2.404346 3.800172 3.724143 3.802394 3.724972 4.271318 4.693344 4.572668 4.273000 4.695784 4.573319 5.362684 5.364269 0.000000 5.545033 6.479744 4.594653 6.035968 4.799400 6.985496 5.616202 3.962344 3.465227 3.513380 4.368671 2.616312 6.405403 6.264141 7.456739 6.359843 4.416426 5.545847 5.634308 4.686286 3.142312 4.732091 6.533285 6.667557 5.137469 2.261921 3.321284 3.791900 1.340848 3.657405 2.421990 6.030684 4.959058 1.333867 2.820732 6.027184 7.051472 5.337294 2.408130 2.068271 3.913971 7.042570 3.378447 2.636576 0.000000 3.507578 4.232364 4.187116 3.950168 4.833969 5.114835 3.309079 4.513104 5.559233 6.016261 6.381965 5.376689 4.384334 4.213496 4.914006 5.205521 5.629718 5.541622 4.413120 3.139444 4.682096 6.662685 6.528935 4.729492 2.261484 5.132840 3.318014 1.340374 3.791049 2.421139 3.656034 1.333329 2.820115 6.030798 4.957878 2.407357 2.067779 3.913656 6.026479 7.051918 5.336278 3.377429 7.041310 2.634588 5.092674 0.000000 1.101171 1.789810 2.127699 2.150364 2.851856 3.234092 2.447064 2.920245 4.185270 4.869460 4.704346 4.331234 3.852667 4.312208 4.283576 4.418306 5.030836 4.849498 3.878341 2.959870 4.345914 5.999022 5.722040 4.181833 2.508768 4.909470 3.253846 2.772831 4.283373 3.794135 4.551799 3.293520 4.426098 6.338612 5.790177 4.207996 3.669010 5.394859 6.590765 7.215972 6.324885 5.068218 7.604093 3.123867 5.308341 2.480030 0.000000 C20H19BN3O4(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 0 0 357.04269999999985 AuxInfo=1/0/N:18,17,19,36,39,33,35,32,34,21,20,30,31,28,29,44,46,45,27;9,13,1,3,4,5,6,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;4.3,5.3,6.1,7.1/rA:47nCHC3C3O1O1OOCHHHCHHHC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2H/rB:s1;s1;s1;s3;s4;s4;s3;s8;s9;s9;s9;s7;s13;s13;s13;;s17;s18;s19;s17;s17;s18;s19;s20;s21;s20s21;;;s28;s29s30;;s30;;s31;s32s33;s32;s33;s34s35;s34;s35;s36;s39;s27s28s29;s29s34;s28s32;s1;/rC:-.125,2.542,-.6493;.2948,3.5539,-.6958;.7755,1.6373,-1.4657;-1.5504,2.5643,-1.1483;1.9718,1.7416,-1.5151;-1.9654,3.3011,-2.0024;-2.3011,1.6521,-.5287;.0822,.6989,-2.1109;.8229,-.2191,-2.9025;.0821,-.848,-3.4079;1.4414,.3156,-3.637;1.4645,-.847,-2.2697;-3.6359,1.5224,-.9809;-4.0915,.744,-.3592;-4.1829,2.4697,-.869;-3.6591,1.2272,-2.04;4.3403,-.1751,.3018;4.5586,.9998,1.0316;3.4809,1.5461,1.7391;2.2461,.942,1.699;3.0942,-.7559,.277;5.1464,-.6464,-.2617;5.54,1.4749,1.0495;3.5976,2.4551,2.3305;1.3686,1.3167,2.2315;2.8601,-1.6706,-.273;2.0341,-.2013,.9596;-.6058,-.2834,1.5409;.2822,-2.0652,.0791;-1.64,-1.1883,1.1757;-1.112,-2.247,.2961;-2.0743,.9944,2.7426;-2.9257,-.9761,1.6503;.3656,-3.9072,-1.2771;-1.7603,-3.3121,-.3124;-3.1437,.1443,2.4564;-2.2358,1.8841,3.3606;-3.7472,-1.6546,1.4033;-.998,-4.1621,-1.1186;.9734,-4.5648,-1.9081;-2.8306,-3.4868,-.174;-4.1349,.3644,2.8571;-1.4538,-5.0161,-1.6226;.7113,-.7892,.8716;1.0014,-2.8872,-.6987;-.83,.7926,2.308;-.0992,2.1896,.3936; 0.2158399 0.1852690 0.1523082 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= 1272 1272 1272 1272 1272 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1263.01826962993 -1263.33397366812 -0.315704038191 -1263.65959550668 -0.325621838560 -1263.65994488082 -0.000349374141 -1263.66000795846 -0.000063077638 -1263.66003897006 -0.000031011595 -1263.66004043966 -0.000001469606 -1263.66004101325 -0.000000573589 -1263.66004127189 -0.000000258634 -1263.66004145911 -0.000000187220 -1263.66004160564 -0.000000146531 -1263.66004165712 -0.000000051487 -1263.66004166812 -0.000000010995 -1263.66004167005 -0.000000001931 -1263.66004167073 -0.000000000683 -1263.66004167101 -0.000000000274 -1263.66004167101 -0.000000000007 -1263.66004167105 -0.000000000037 -1263.66004167 18 0.7888 1.257334571678e+03 -8.298175714343e+03 3.101859474321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569492768 LenY= 1567819626 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. 0.7888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H C C O O O O C H H H C H H H C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 1 0.00010 0.00011 0.00031 0.00004 0.00012 0.00001 -0.00028 0.00404 0.00005 0.00001 0.00004 0.00009 -0.00004 0.00000 -0.00000 0.00002 -0.01919 0.02010 -0.01923 0.01688 0.01694 0.00158 -0.00445 0.00159 -0.00368 -0.00368 -0.03755 -0.02009 -0.02006 0.00165 0.00153 -0.00628 -0.00577 -0.00618 -0.00569 0.00516 0.00045 0.00042 0.00509 0.00044 0.00042 -0.00118 -0.00116 0.01162 0.00511 0.00532 0.00002 0.11459 0.49025 0.35186 0.04681 -0.07025 -0.00778 0.16994 -2.44753 0.05781 0.02419 0.18703 0.38872 -0.04035 0.01779 -0.00892 0.09473 -21.57574 22.59406 -21.61355 18.97890 19.04258 7.05573 -19.88784 7.09541 -16.47077 -16.43576 -12.13126 -22.58816 -22.54608 1.85134 1.71799 -7.06167 -6.48240 -6.94594 -6.40205 5.79576 2.00594 1.89137 5.71696 1.95631 1.87659 -5.26930 -5.20490 16.66217 1.65233 1.72004 0.08180 0.04089 0.17493 0.12555 0.01670 -0.02507 -0.00278 0.06064 -0.87334 0.02063 0.00863 0.06674 0.13871 -0.01440 0.00635 -0.00318 0.03380 -7.69876 8.06212 -7.71225 6.77214 6.79486 2.51766 -7.09647 2.53182 -5.87718 -5.86469 -4.32873 -8.06002 -8.04500 0.66061 0.61302 -2.51978 -2.31308 -2.47848 -2.28441 2.06807 0.71577 0.67489 2.03995 0.69806 0.66961 -1.88022 -1.85724 5.94547 0.58959 0.61375 0.02919 0.03822 0.16353 0.11737 0.01561 -0.02343 -0.00260 0.05669 -0.81641 0.01928 0.00807 0.06239 0.12966 -0.01346 0.00594 -0.00297 0.03160 -7.19689 7.53657 -7.20950 6.33068 6.35192 2.35354 -6.63387 2.36677 -5.49406 -5.48238 -4.04655 -7.53460 -7.52056 0.61754 0.57306 -2.35552 -2.16230 -2.31691 -2.13549 1.93326 0.66911 0.63089 1.90697 0.65255 0.62596 -1.75765 -1.73617 5.55790 0.55116 0.57374 0.02729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.001280 -0.000723 -0.001848 0.000057 -0.000738 0.000141 0.000952 -0.015523 -0.001444 -0.001013 -0.000869 -0.001725 0.000635 0.000927 0.000357 0.000429 0.051302 -0.131048 0.057998 -0.110969 -0.115032 0.001755 0.015001 0.006919 0.005601 -0.011221 0.056085 0.004208 0.005209 -0.030189 -0.033523 0.020977 0.017083 0.016824 0.014095 -0.036148 0.002663 0.001892 -0.039746 0.000310 -0.000811 0.004573 -0.003897 -0.107592 -0.064352 -0.061256 -0.000641 0.001772 0.001452 0.000959 0.000405 0.002323 0.000082 -0.000029 -0.000560 -0.001746 -0.001031 -0.001020 -0.002437 -0.000444 -0.000835 -0.000087 -0.000382 0.008711 -0.020746 0.000986 -0.012083 -0.012325 0.001485 -0.007413 -0.003495 -0.006218 0.010356 0.003766 0.003360 0.000918 -0.005861 0.000033 0.000678 0.000805 0.001184 0.001843 -0.006841 -0.001300 -0.000971 0.001118 0.000757 0.001362 -0.004054 0.003580 -0.004825 0.002069 -0.014764 0.002902 -0.000492 -0.000730 0.000889 -0.000462 -0.001585 -0.000224 -0.000923 0.016083 0.003190 0.002043 0.001889 0.004162 -0.000191 -0.000093 -0.000269 -0.000047 -0.060014 0.151794 -0.058984 0.123052 0.127357 -0.003240 -0.007588 -0.003424 0.000617 0.000865 -0.059851 -0.007567 -0.006127 0.036050 0.033490 -0.021655 -0.017888 -0.018008 -0.015937 0.042989 -0.001364 -0.000922 0.038628 -0.001067 -0.000551 -0.000519 0.000317 0.112417 0.062283 0.076020 -0.002261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.001560 -0.000631 -0.000163 -0.001173 0.001589 -0.000698 -0.001354 -0.003551 -0.000270 0.000139 0.000070 0.000069 -0.000777 -0.000676 -0.000587 -0.000481 0.030090 -0.063602 0.025632 -0.056151 -0.052028 0.005205 0.014292 0.001233 -0.009759 0.003084 0.020186 -0.000787 -0.001159 -0.013740 -0.010827 0.006278 0.004573 0.009407 0.006918 -0.015943 -0.000009 -0.001007 -0.013043 0.001752 0.001093 -0.003135 0.003488 -0.036896 -0.026152 -0.026975 -0.002401 0.000847 0.000373 0.000833 0.000739 -0.000496 0.000408 0.000805 0.005362 0.000666 0.000721 -0.000080 -0.000174 0.000573 0.000658 0.000364 0.000705 -0.032599 0.101006 -0.038644 0.077402 0.079832 0.001711 0.005483 -0.002598 -0.009072 0.004842 -0.032768 -0.003289 -0.006610 0.019731 0.020148 -0.011316 -0.011002 -0.007518 -0.007716 0.020521 -0.001158 -0.001690 0.021667 0.000708 0.000480 -0.003231 0.003454 0.051622 0.036459 0.036944 0.000675 -0.001602 -0.001198 -0.003157 -0.000994 -0.001190 -0.000635 -0.000837 -0.022920 -0.000792 0.000127 -0.000581 0.000441 -0.000370 -0.000122 -0.000336 -0.000355 0.081803 -0.219916 0.079647 -0.182038 -0.179468 0.002427 -0.010043 0.000249 0.000830 0.007991 0.091779 0.015684 0.014407 -0.052781 -0.052211 0.025271 0.024541 0.027397 0.026413 -0.058729 0.000441 0.000914 -0.058213 0.001479 0.002108 -0.001832 0.001816 -0.161502 -0.095058 -0.091960 -0.001197 0.9311 0.298 -0.2104 0.0455 0.4775 0.8774 -0.3619 0.8265 -0.4311 -0.002 -0.0013 0.0033 -0.264 -0.177 0.442 -0.094 -0.063 0.158 -0.088 -0.059 0.147 1 C 13 -0.2146 0.3505 0.9117 0.9456 0.3083 0.104 -0.2446 0.8844 -0.3976 -0.0013 -9.0E-4 0.0022 -0.682 -0.474 1.155 -0.243 -0.169 0.412 -0.227 -0.158 0.385 2 H 1 -0.5864 0.524 0.6177 0.8016 0.4852 0.3493 0.1166 -0.7 0.7046 -0.0026 -0.0016 0.0042 -0.346 -0.213 0.559 -0.124 -0.076 0.199 -0.115 -0.071 0.186 3 C 13 0.0857 0.5908 0.8023 0.8137 0.4231 -0.3985 -0.5749 0.687 -0.4445 -0.0011 -9.0E-4 0.002 -0.15 -0.123 0.272 -0.053 -0.044 0.097 -0.05 -0.041 0.091 4 C 13 0.0827 0.2402 0.9672 0.922 -0.3867 0.0172 0.3782 0.8904 -0.2534 -0.0019 -0.0014 0.0033 0.139 0.102 -0.241 0.05 0.037 -0.086 0.046 0.034 -0.081 5 O 17 0.2558 0.711 0.655 0.7524 0.2791 -0.5967 -0.607 0.6455 -0.4635 -8.0E-4 -4.0E-4 0.0012 0.055 0.032 -0.086 0.019 0.011 -0.031 0.018 0.011 -0.029 6 O 17 0.0059 0.5186 0.855 0.6518 0.6464 -0.3966 0.7583 -0.5597 0.3342 -0.0014 -9.0E-4 0.0023 0.103 0.064 -0.167 0.037 0.023 -0.06 0.034 0.021 -0.056 7 O 17 -0.4462 0.6976 0.5606 0.8852 0.436 0.1621 0.1314 -0.5686 0.8121 -0.0167 -0.0163 0.033 1.209 1.179 -2.388 0.431 0.421 -0.852 0.403 0.393 -0.796 8 O 17 0.378 0.9211 0.0931 0.9147 -0.3561 -0.1908 0.1426 -0.1573 0.9772 -0.0019 -0.0015 0.0034 -0.26 -0.198 0.458 -0.093 -0.071 0.164 -0.087 -0.066 0.153 9 C 13 0.8593 -0.4823 -0.1704 0.4619 0.8747 -0.1469 0.2199 0.0475 0.9744 -0.0012 -0.001 0.0022 -0.658 -0.522 1.18 -0.235 -0.186 0.421 -0.22 -0.174 0.394 10 H 1 -0.1948 0.9642 0.1797 0.9803 0.1854 0.0678 -0.0321 -0.1893 0.9814 -0.0011 -9.0E-4 0.002 -0.61 -0.459 1.069 -0.218 -0.164 0.381 -0.203 -0.153 0.357 11 H 1 -0.1078 0.9918 -0.0687 0.9938 0.1095 0.0211 -0.0285 0.066 0.9974 -0.0025 -0.0017 0.0042 -1.321 -0.918 2.239 -0.471 -0.328 0.799 -0.441 -0.306 0.747 12 H 1 0.4124 0.8996 0.1437 -0.4271 0.0516 0.9027 0.8047 -0.4337 0.4055 -9.0E-4 -5.0E-4 0.0013 -0.115 -0.065 0.18 -0.041 -0.023 0.064 -0.038 -0.022 0.06 13 C 13 0.3529 0.9278 -0.1212 -0.3341 0.246 0.9099 0.874 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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) GINC-NODO02 NSF 2024-07-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1263.6600417 S2=0.788847 S2-1=0. 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