Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 84 85 422 (5D, 7F) def2SVP 123 123 C1[X(C15H20BN2O5)] C1[X(C15H20BN2O5)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 298.98189999999994 0 2 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:.1299,.7813,-.8553;.9722,-.0234,-.2676;2.2087,-.5544,.7325;2.038,.2026,1.4983;1.628,-1.8574,1.081;3.3075,-.2423,-.1719;.9938,-2.0315,2.0981;3.6724,.9109,-.3853;3.8795,-1.2735,-.7752;1.786,-2.8001,.1492;1.1447,-4.0357,.4047;1.3763,-4.6822,-.4493;1.5154,-4.4893,1.3355;.0567,-3.8996,.493;4.8959,-.9784,-1.7173;5.2214,-1.9426,-2.1225;4.5073,-.339,-2.5228;5.7402,-.4633,-1.2369;.4886,.8086,-2.0256;-1.37,.3026,-.5701;-1.7716,-.1512,.7045;-2.3658,.3431,-1.554;-3.0786,-.5314,.9769;-1.028,-.2383,1.5035;-3.6911,-.0302,-1.3041;-2.1015,.6736,-2.563;-4.054,-.4705,-.0283;-3.3728,-.8937,1.964;-4.4219,.0211,-2.1122;-5.3035,-.8572,.3234;-6.3124,-.8434,-.6448;-6.0808,-1.5135,-1.492;-7.2275,-1.1982,-.1542;-6.4928,.1726,-1.0398;.4577,2.1784,-.1448;-.4375,3.0606,.3317;1.5236,3.9299,.7538;2.5347,2.1934,-.0842;.1888,4.1551,.8902;-1.4349,2.878,.2849;2.3762,4.5282,1.0589;-.3538,4.9847,1.3316;1.6581,2.7165,.1175; /usr/local/CompChem/Gaussian/g16/g16 Output=54_2COOMe_TS.log chk=54_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 11.0093053 1.0078250 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 -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 1 1 1 1 2 3 3 3 5 5 6 6 8 9 10 11 11 11 15 15 15 20 20 21 21 22 22 23 23 25 25 27 30 31 31 31 35 35 36 36 37 37 37 38 39 2 19 20 35 3 4 5 6 7 10 8 9 38 15 11 12 13 14 16 17 18 21 22 23 24 25 26 27 28 27 29 30 31 32 33 34 36 43 39 40 39 41 43 43 42 1.3047 1.2243 1.6001 1.6013 1.6767 1.0902 1.4685 1.457 1.2112 1.3349 1.2282 1.3245 1.7405 1.417 1.4154 1.0958 1.0999 1.1 1.0954 1.0994 1.0996 1.4113 1.4004 1.3882 1.095 1.3993 1.0942 1.402 1.0918 1.3976 1.0908 1.3544 1.3984 1.1047 1.0973 1.1049 1.3442 1.3414 1.3792 1.015 1.3605 1.0854 1.3767 1.0406 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 19 19 20 1 2 2 2 4 4 5 3 3 7 3 3 8 6 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 27 30 30 30 32 32 33 1 1 36 35 35 39 39 39 41 8 36 36 37 35 35 37 1 1 1 1 1 1 2 3 3 3 3 3 3 5 5 5 6 6 6 8 9 10 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 30 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 38 39 39 39 43 43 43 19 20 35 20 35 35 3 4 5 6 5 6 6 7 10 10 8 9 9 38 15 11 12 13 14 13 14 14 16 17 18 17 18 18 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 31 32 33 34 33 34 34 36 43 43 39 40 40 41 43 43 43 37 42 42 37 38 38 104.7829 109.8995 101.8933 116.8522 110.1606 111.9527 160.0683 94.7944 97.5217 96.7809 112.7994 113.9112 129.4689 122.2704 114.4665 123.1351 122.2106 116.2079 121.5695 117.878 116.7733 115.9088 106.1795 111.1037 110.7742 110.1756 110.1627 108.4444 106.0091 110.7768 110.9697 110.2375 110.23 108.6113 121.5919 122.1869 116.1987 122.2229 119.4339 118.3169 122.703 119.0038 118.2921 120.1589 121.4647 118.3724 119.5353 119.3292 121.1341 119.1789 116.3066 124.5141 118.8757 111.9478 106.7952 111.9853 108.76 108.5337 108.7199 126.4108 128.3113 105.2746 111.218 121.3339 127.4217 130.6374 106.7455 122.6166 162.6592 105.8771 122.9778 131.1448 110.8843 120.955 127.95 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 19 20 35 2 2 19 19 35 35 2 2 19 19 20 20 1 1 1 2 2 4 4 6 6 2 2 4 4 5 5 3 7 3 9 3 8 6 6 6 6 5 5 5 1 1 22 22 1 1 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 23 25 27 27 27 1 1 43 43 1 1 36 36 35 35 40 40 41 41 43 43 39 39 41 41 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 6 6 6 6 8 9 9 9 10 10 10 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 30 30 30 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 38 2 2 2 20 20 20 20 20 20 35 35 35 35 35 35 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 10 10 8 8 9 9 38 15 15 15 11 11 11 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 30 30 31 31 31 36 36 36 36 43 43 43 43 39 39 39 39 39 39 39 39 43 43 43 43 43 43 3 3 3 21 22 21 22 21 22 36 43 36 43 36 43 4 5 6 7 10 7 10 7 10 8 9 8 9 8 9 11 11 38 38 15 15 43 16 17 18 12 13 14 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 31 31 32 33 34 39 40 39 40 37 38 37 38 37 42 37 42 36 42 36 42 35 38 35 38 35 37 111.5882 -122.0883 -3.2369 41.5185 -140.2691 160.6898 -21.0978 -70.9523 107.2601 -134.578 44.6588 114.6224 -66.1408 -17.1961 162.0407 30.8874 144.673 -83.9208 -96.1945 79.8123 2.2559 178.2627 158.5572 -25.436 73.0528 -105.7042 -25.2723 155.9707 178.6381 -0.1189 -175.0442 0.9237 -22.3509 156.3401 176.3532 -2.4124 -11.3987 -178.4683 -58.8806 61.8475 179.9921 -60.2117 60.3934 178.0208 -3.8753 -0.2931 177.8107 -177.7847 2.5907 0.5183 -179.1063 -0.1237 179.1415 -178.2479 1.0173 -0.3231 -179.8856 179.304 -0.2585 0.3343 -179.8766 -178.9533 0.8357 -0.1184 -179.8889 179.436 -0.3345 -178.7275 1.049 60.5083 179.4428 -61.6503 179.5554 1.292 0.1762 -178.0872 -179.4153 -4.2872 -0.052 175.0761 -0.2325 179.9391 177.8998 -1.9286 -179.5512 0.2576 0.1888 179.9976 -0.0894 -174.7898 179.6763 4.9759 -22.8992 151.3256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 445 A 422 A 715 445 1906.6859910401 43 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. saddle point Step number 3 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00352 0.00043 0.00098 0.00179 0.00278 0.00293 0.00312 0.00410 0.00417 0.00524 0.00903 0.00932 0.01047 0.01199 0.01256 0.01345 0.01510 0.01689 0.01838 0.01939 0.01995 0.02009 0.02067 0.02204 0.02274 0.02383 0.02589 0.02809 0.02930 0.03086 0.03300 0.03328 0.03557 0.03688 0.04069 0.04482 0.05244 0.05572 0.06168 0.07413 0.08205 0.08221 0.08337 0.08446 0.08450 0.08651 0.08704 0.09293 0.09980 0.10538 0.10825 0.11008 0.11633 0.12065 0.12289 0.12788 0.12984 0.13304 0.13399 0.13478 0.13871 0.14753 0.16507 0.18164 0.18877 0.18949 0.18959 0.19006 0.19090 0.19117 0.19167 0.19820 0.20865 0.21782 0.22267 0.22377 0.23576 0.24774 0.25467 0.25655 0.25884 0.26197 0.28508 0.28914 0.32936 0.33112 0.34483 0.34507 0.34537 0.34612 0.34940 0.35152 0.35343 0.35575 0.35684 0.35741 0.35978 0.36622 0.36682 0.37157 0.37526 0.38390 0.38555 0.38792 0.39344 0.40156 0.40482 0.41940 0.42058 0.42809 0.43551 0.46052 0.47009 0.47259 0.47850 0.48717 0.50518 0.51486 0.51993 0.57705 0.59551 0.80123 0.89701 5.103059527e-10 0.00000000e+00 Linear search 1 2 0.00016938 0.00000001 0.00000001 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 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 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 2.48198 2.31324 3.02296 3.02566 3.16785 2.06024 2.77497 2.75318 2.28889 2.52270 2.32123 2.50307 3.28665 2.67762 2.67454 2.07086 2.07851 2.07867 2.07003 2.07758 2.07788 2.66707 2.64629 2.62322 2.06928 2.64434 2.06764 2.64952 2.06325 2.64108 2.06122 2.55940 2.64259 2.08748 2.07351 2.08801 2.54021 2.53478 2.60625 1.91809 2.57097 2.05103 2.60157 1.96685 2.05050 1.82735 1.91677 1.77596 2.04110 1.92430 1.95503 2.78964 1.65458 1.70340 1.68951 1.96820 1.98774 2.25982 2.13403 1.99803 2.14891 2.13295 2.02849 2.12152 2.05649 2.03809 2.02298 1.85320 1.93916 1.93352 1.92286 1.92269 1.89261 1.85020 1.93348 1.93681 1.92401 1.92385 1.89557 2.12217 2.13247 2.02817 2.13311 2.08447 2.06514 2.14150 2.07704 2.06463 2.09716 2.11999 2.06596 2.08629 2.08266 2.11421 2.08011 2.02987 2.17320 2.07483 1.95384 1.86391 1.95448 1.89823 1.89430 1.89753 2.20594 2.23973 1.83746 1.94107 2.11781 2.22384 2.28004 1.86315 2.13998 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-0.00000 0.00003 -0.00000 0.00003 -0.00010 -0.00013 2.48205 2.31324 3.02295 3.02565 3.16761 2.06024 2.77497 2.75317 2.28889 2.52270 2.32123 2.50307 3.28661 2.67762 2.67454 2.07086 2.07851 2.07867 2.07003 2.07758 2.07788 2.66707 2.64629 2.62322 2.06928 2.64433 2.06764 2.64952 2.06325 2.64108 2.06122 2.55940 2.64259 2.08747 2.07351 2.08801 2.54021 2.53478 2.60625 1.91809 2.57097 2.05103 2.60157 1.96685 2.05050 1.82732 1.91676 1.77593 2.04111 1.92431 1.95506 2.78967 1.65460 1.70345 1.68954 1.96819 1.98772 2.25981 2.13404 1.99803 2.14890 2.13295 2.02850 2.12152 2.05647 2.03809 2.02298 1.85320 1.93916 1.93352 1.92285 1.92269 1.89260 1.85020 1.93349 1.93681 1.92401 1.92385 1.89557 2.12217 2.13247 2.02817 2.13311 2.08447 2.06514 2.14150 2.07704 2.06463 2.09716 2.11999 2.06596 2.08629 2.08266 2.11422 2.08011 2.02987 2.17320 2.07484 1.95384 1.86391 1.95448 1.89823 1.89431 1.89753 2.20595 2.23972 1.83746 1.94107 2.11782 2.22383 2.28004 1.86315 2.13998 2.84081 1.84788 2.14637 2.28893 1.93520 2.11142 2.23272 1.95164 -2.12652 -0.05277 0.72886 -2.44345 2.80692 -0.36538 -1.23100 1.87988 -2.34698 0.78094 2.00461 -1.15065 -0.30074 2.82719 0.53340 2.51902 -1.47004 -1.67495 1.39713 0.04398 3.11606 2.76949 -0.44161 1.27457 -1.84486 -0.44177 2.72198 3.11964 0.00021 -3.05585 0.01556 -0.38715 2.73112 3.07781 -0.04178 -0.19229 -3.11485 -1.02762 1.07947 3.14106 -1.05135 1.05359 3.10716 -0.06791 -0.00546 3.10266 -3.10309 0.04482 0.00934 -3.12593 -0.00202 3.12653 -3.11050 0.01806 -0.00568 -3.13969 3.12963 -0.00438 0.00597 -3.13942 -3.12298 0.01482 -0.00225 -3.13971 3.13162 -0.00584 -3.11948 0.01809 1.05635 3.13215 -1.07573 3.13351 0.02230 0.00303 -3.10818 -3.13100 -0.07633 -0.00082 3.05386 -0.00408 3.14053 3.10484 -0.03373 -3.13360 0.00463 0.00337 -3.14159 -0.00167 -3.04876 3.13576 0.08867 -0.41002 2.62856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000696 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 6.337297e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 3 3 3 5 5 6 6 8 9 10 11 11 11 15 15 15 20 20 21 21 22 22 23 23 25 25 27 30 31 31 31 35 35 36 36 37 37 37 38 39 2 19 20 35 3 4 5 6 7 10 8 9 38 15 11 12 13 14 16 17 18 21 22 23 24 25 26 27 28 27 29 30 31 32 33 34 36 43 39 40 39 41 43 43 42 1.3134 1.2241 1.5997 1.6011 1.6764 1.0902 1.4684 1.4569 1.2112 1.335 1.2283 1.3246 1.7392 1.4169 1.4153 1.0959 1.0999 1.1 1.0954 1.0994 1.0996 1.4114 1.4004 1.3881 1.095 1.3993 1.0941 1.4021 1.0918 1.3976 1.0907 1.3544 1.3984 1.1046 1.0973 1.1049 1.3442 1.3413 1.3792 1.015 1.3605 1.0854 1.3767 1.0408 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 19 19 20 1 2 2 2 4 4 5 3 3 7 3 3 8 6 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 27 30 30 30 32 32 33 1 1 36 35 35 39 39 39 41 8 36 36 37 35 35 37 1 1 1 1 1 1 2 3 3 3 3 3 3 5 5 5 6 6 6 8 9 10 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 30 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 38 39 39 39 43 43 43 19 20 35 20 35 35 3 4 5 6 5 6 6 7 10 10 8 9 9 38 15 11 12 13 14 13 14 14 16 17 18 17 18 18 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 31 32 33 34 33 34 34 36 43 43 39 40 40 41 43 43 43 37 42 42 37 38 38 104.6993 109.8231 101.7552 116.9463 110.254 112.0149 159.8345 94.8002 97.5978 96.8018 112.7697 113.8889 129.478 122.2709 114.4787 123.1233 122.2092 116.2241 121.5541 117.8281 116.7737 115.9081 106.1803 111.1054 110.7826 110.1715 110.1621 108.4383 106.0087 110.7805 110.9708 110.2375 110.2287 108.6083 121.5914 122.1814 116.2054 122.218 119.4314 118.3238 122.6988 119.0059 118.2944 120.1585 121.4666 118.3708 119.5354 119.3275 121.1356 119.1815 116.3032 124.515 118.8792 111.947 106.7942 111.9836 108.7608 108.5357 108.7207 126.3908 128.3273 105.2784 111.2153 121.3417 127.4165 130.6369 106.7507 122.6118 162.7652 105.876 122.9779 131.1459 110.8791 120.9755 127.9255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 19 20 35 2 2 19 19 35 35 2 2 19 19 20 20 1 1 1 2 2 4 4 6 6 2 2 4 4 5 5 3 7 3 9 3 8 6 6 6 6 5 5 5 1 1 22 22 1 1 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 23 25 27 27 27 1 1 43 43 1 1 36 36 35 35 40 40 41 41 43 43 39 39 41 41 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 6 6 6 6 8 9 9 9 10 10 10 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 30 30 30 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 2 2 2 20 20 20 20 20 20 35 35 35 35 35 35 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 10 10 8 8 9 9 38 15 15 15 11 11 11 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 30 30 31 31 31 36 36 36 36 43 43 43 43 39 39 39 39 39 39 39 39 43 43 43 43 43 3 3 3 21 22 21 22 21 22 36 43 36 43 36 43 4 5 6 7 10 7 10 7 10 8 9 8 9 8 9 11 11 38 38 15 15 43 16 17 18 12 13 14 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 31 31 32 33 34 39 40 39 40 37 38 37 38 37 42 37 42 36 42 36 42 35 38 35 38 35 111.812 -121.8489 -3.0322 41.7516 -140.01 160.8182 -20.9433 -70.5417 107.6968 -134.4726 44.745 114.8534 -65.9291 -17.2298 161.9878 30.5716 144.3394 -84.218 -95.967 80.0512 2.5177 178.536 158.6855 -25.2962 73.0303 -105.7008 -25.3069 155.962 178.7396 0.0085 -175.0877 0.8923 -22.1856 156.4786 176.346 -2.3941 -11.0231 -178.4675 -58.8779 61.8495 179.9689 -60.2383 60.3658 178.0258 -3.8917 -0.3125 177.77 -177.7926 2.5699 0.535 -179.1025 -0.1161 179.137 -178.2189 1.0342 -0.3254 -179.8908 179.3146 -0.2508 0.3421 -179.8752 -178.9339 0.8488 -0.1287 -179.8923 179.4285 -0.335 -178.7329 1.0369 60.525 179.4594 -61.6343 179.5374 1.2781 0.1737 -178.0856 -179.3938 -4.3726 -0.0467 174.9745 -0.2336 179.9394 177.8944 -1.9326 -179.5424 0.265 0.193 -179.9997 -0.0955 -174.6826 179.6661 5.079 -23.4865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0310457380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.98189999999994 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AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.1235,.786,.8615;-.9722,-.0251,.2726;-2.2092,-.5518,-.7287;-2.0372,.2065,-1.4929;-1.632,-1.8552,-1.0813;-3.308,-.2395,.1755;-.9953,-2.0269,-2.0973;-3.6707,.9141,.3913;-3.8823,-1.2706,.7768;-1.7962,-2.8018,-.1546;-1.1592,-4.0387,-.4143;-1.3954,-4.6883,.436;-1.5296,-4.4865,-1.3481;-.0705,-3.9067,-.4997;-4.8987,-.9751,1.7188;-5.2263,-1.9394,2.1222;-4.5093,-.3379,2.5257;-5.7418,-.4575,1.2388;-.4822,.8147,2.0315;1.3749,.305,.5743;1.7745,-.1471,-.7016;2.3713,.3413,1.5576;3.0805,-.5294,-.9757;1.03,-.2315,-1.5001;3.6956,-.0342,1.3061;2.1084,.6703,2.5674;4.0568,-.4725,.029;3.3733,-.8905,-1.9636;4.4271,.0137,2.1137;5.3051,-.861,-.3244;6.3148,-.8512,.643;6.0827,-1.5227,1.4888;7.2289,-1.2065,.1509;6.4974,.1636,1.04;-.4541,2.1797,.146;.4397,3.0599,-.3369;-1.5228,3.9266,-.7577;-2.5316,2.1932,.0894;-.1885,4.1517,-.8987;1.4373,2.8779,-.292;-2.3764,4.5232,-1.0633;.3527,4.9794,-1.3453;-1.6553,2.7161,-.1155; 0.3120458 0.1570205 0.1186983 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= 442 442 442 442 442 MxSgAt= 43 MxSgA2= 43. 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= 440 439 440 440 440 MxSgAt= 43 MxSgA2= 43. 1 0.7570 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. 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. 13074 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 5.70D-14 1.00D-09 XBig12= 2.73D-01 7.59D-02. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.70D-14 1.00D-09 XBig12= 3.74D-02 3.16D-02. 126 vectors produced by pass 2 Test12= 5.70D-14 1.00D-09 XBig12= 8.19D-04 6.24D-03. 126 vectors produced by pass 3 Test12= 5.70D-14 1.00D-09 XBig12= 1.33D-05 5.40D-04. 126 vectors produced by pass 4 Test12= 5.70D-14 1.00D-09 XBig12= 1.89D-07 7.11D-05. 126 vectors produced by pass 5 Test12= 5.70D-14 1.00D-09 XBig12= 1.87D-09 4.12D-06. 126 vectors produced by pass 6 Test12= 5.70D-14 1.00D-09 XBig12= 1.66D-11 2.96D-07. 75 vectors produced by pass 7 Test12= 5.70D-14 1.00D-09 XBig12= 1.30D-13 2.62D-08. 15 vectors produced by pass 8 Test12= 5.70D-14 1.00D-09 XBig12= 1.19D-15 2.34D-09. 1 vectors produced by pass 9 Test12= 5.70D-14 1.00D-09 XBig12= 1.14D-15 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 973 with 132 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 260.514 -8.147 203.983 -3.292 4.588 213.959 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 B H C H C C O O O O C H H H C H H H H C C C C H C H C H H O C H H H C N C H C H H H N 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 0.06691 0.02805 0.18047 -0.00801 -0.03435 -0.02907 0.02814 0.02346 0.00998 -0.00317 -0.00096 0.00001 0.00043 0.00054 -0.00139 0.00001 0.00082 0.00085 -0.00098 -0.00473 0.00673 0.01360 -0.00299 -0.00032 -0.00038 -0.00023 0.00313 0.00012 0.00020 0.00160 -0.00010 0.00004 -0.00000 0.00007 -0.01000 0.01030 -0.00012 -0.00017 0.00023 -0.00024 -0.00010 0.00006 0.00374 95.96679 125.39393 202.88023 -35.82446 -38.61768 -32.68100 -17.05760 -14.22283 -6.05183 1.92006 -1.07664 0.05437 1.94383 2.39172 -1.56212 0.05277 3.67940 3.82080 -4.37154 -5.31583 7.56736 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-0.000000031 -0.000000236 -0.000000196 0.000002326 -0.000001644 0.000006601 0.000005176 0.001227560 0.000211812 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7571 open 1 1 1 -1092.93838414559 -1092.93838612592 -0.000001980330 -1092.93838629518 -0.000000169260 -1092.93838630971 -0.000000014522 -1092.93838631727 -0.000000007562 -1092.93838631857 -0.000000001304 -1092.93838631933 -0.000000000755 -1092.93838631952 -0.000000000189 -1092.93838631954 -0.000000000027 -1092.93838631956 -0.000000000020 -1092.93838632 10 0.7571 1.082352588367e+03 -6.359837648180e+03 2.278412260839e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456832 LenY= 1572258362 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. 0.7571 (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 B H C H C C O O O O C H H H C H H H H C C C C H C H C H H O C H H H C N C H C H H H N 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 0.06646 0.02790 0.17988 -0.00794 -0.03409 -0.02880 0.02792 0.02326 0.00995 -0.00312 -0.00096 0.00001 0.00043 0.00053 -0.00139 0.00001 0.00082 0.00085 -0.00100 -0.00488 0.00687 0.01376 -0.00307 -0.00033 -0.00045 -0.00024 0.00323 0.00013 0.00020 0.00165 -0.00010 0.00004 -0.00000 0.00008 -0.01009 0.01049 -0.00013 -0.00018 0.00024 -0.00025 -0.00010 0.00006 0.00383 95.32532 124.71766 202.22092 -35.51128 -38.32472 -32.37696 -16.92686 -14.09940 -6.03337 1.89022 -1.07699 0.05242 1.94401 2.37622 -1.55783 0.05181 3.65830 3.80216 -4.45685 -5.48712 7.72729 15.46373 -3.45170 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1.83096 1.83423 1.85289 1.85626 1.85845 1.86436 1.87542 1.87976 1.88137 1.88843 1.89266 1.89922 1.90526 1.91777 1.92961 1.94142 1.94871 1.96595 1.96956 1.97350 1.97482 1.98307 1.99123 1.99880 2.00475 2.00802 2.01207 2.02611 2.03156 2.03940 2.04434 2.05172 2.07000 2.08894 2.09502 2.10277 2.11087 2.12775 2.13516 2.15008 2.16971 2.18628 2.20287 2.22534 2.23289 2.23741 2.24279 2.26165 2.27387 2.27840 2.28530 2.30391 2.30552 2.32825 2.33173 2.35239 2.36652 2.38028 2.39327 2.40636 2.41041 2.41185 2.42851 2.42947 2.44088 2.44121 2.45004 2.45418 2.45910 2.50180 2.50409 2.51392 2.53992 2.55821 2.56875 2.59099 2.60249 2.64337 2.66840 2.71696 2.73025 2.73510 2.73904 2.74407 2.74752 2.75174 2.75239 2.76090 2.77008 2.78200 2.79533 2.81940 2.82361 2.83834 2.85621 2.85816 2.88735 2.89048 2.90411 2.91727 2.94579 2.95447 2.95968 2.97086 2.97377 2.98497 2.99018 2.99516 3.00374 3.02355 3.04188 3.06862 3.07409 3.09227 3.12250 3.12389 3.15086 3.19253 3.19357 3.21392 3.22067 3.27050 3.30053 3.30377 3.30997 3.33686 3.42169 3.49433 3.54467 3.56941 3.60300 3.62452 3.67986 3.71023 3.75710 3.78530 3.79743 3.80120 2-A. -1.31283379e-01 1.68809067e+00 3.70602398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3337 4.2907 0.9420 4.4055 -114.1114 -108.8137 -138.3233 2.6709 2.3322 -11.7952 6.3047 11.6024 -17.9071 2.6709 2.3322 -11.7952 8.0138 31.7779 12.8701 -22.3307 -20.6961 60.0356 -12.7774 2.6944 -28.2322 9.7628 -6383.4435 -2858.8537 -941.0127 13.5306 75.4168 30.4528 -146.7930 -62.2551 -30.4807 -1754.9386 -1297.2933 -739.4491 -86.5981 3.8944 14.6521 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1092.9383863 0.757058 0. 0.75004 4.813E-9 6.424E-7 4.6822489,8.6239845,-13.3062333,-1.9844921,1.7473475,8.7750407 C01 [X(C15H20B1N2O5)] 0.1331893 1.6880833 -0.3699554 0.000000245 -0.000000888 0.000001007 -0.000001514 0.000001438 -0.000002369 0.000001348 -0.000000192 0.000000307 0.000000102 0.000000199 -0.000000361 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0.000000545 0.000000116 -0.000000770 0.000000468 0.000000200 -0.000001282 0.000000636 -0.000000240 -0.000000995 0.000000788 0.000000315 0.000000669 0.000000557 -0.000000407 -0.000000007 0.000000612 -0.000000462 -0.000000096 0.000000347 -0.000000546 -0.000000658 -0.000000567 -0.000000761 -0.000000181 0.000000563 -0.000000475 -0.000000296 0.000000605 -0.000000670 0.000000254 0.000000400 -0.000000746 -0.000000252 0.000000796 -0.000001052 0.000000742 0.000000519 298.98189999999994 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:.1242,.7865,-.8617;.972,-.0257,-.2728;2.2081,-.554,.7286;2.0367,.2042,1.493;1.6294,-1.8569,1.0806;3.3075,-.2426,-.1752;.9922,-2.0284,2.0964;3.6715,.9107,-.3904;3.8809,-1.2741,-.7767;1.7929,-2.8034,.1535;1.1544,-4.0397,.4127;1.3901,-4.6893,-.4378;1.5241,-4.4883,1.3464;.0659,-3.9065,.4978;4.8978,-.9793,-1.7184;5.2245,-1.9439,-2.122;4.5093,-.3414,-2.5251;5.7413,-.4629,-1.238;.4833,.8153,-2.0316;-1.3747,.3071,-.575;-1.7752,-.145,.7006;-2.3708,.3447,-1.5586;-3.0817,-.5261,.9742;-1.031,-.2306,1.4993;-3.6956,-.0294,-1.3075;-2.1073,.6739,-2.5682;-4.0576,-.4678,-.0307;-3.375,-.8872,1.962;-4.4269,.0196,-2.1153;-5.3065,-.8551,.3223;-6.3159,-.8438,-.6454;-6.0843,-1.5153,-1.4914;-7.2305,-1.1984,-.1537;-6.4973,.1713,-1.0422;.4561,2.1796,-.1456;-.4369,3.0607,.3374;1.5265,3.9251,.759;2.5336,2.1909,-.0884;.1923,4.1515,.8998;-1.4346,2.8797,.2922;2.3807,4.5206,1.0651;-.3481,4.9796,1.3465;1.6579,2.7147,.1164; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 123 C1[X(C15H20BN2O5)] 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 0 298.98189999999994 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:.1242,.7865,-.8617;.972,-.0257,-.2728;2.2081,-.554,.7286;2.0367,.2042,1.493;1.6294,-1.8569,1.0806;3.3075,-.2426,-.1752;.9922,-2.0284,2.0964;3.6715,.9107,-.3904;3.8809,-1.2741,-.7767;1.7929,-2.8034,.1535;1.1544,-4.0397,.4127;1.3901,-4.6893,-.4378;1.5241,-4.4883,1.3464;.0659,-3.9065,.4978;4.8978,-.9793,-1.7184;5.2245,-1.9439,-2.122;4.5093,-.3414,-2.5251;5.7413,-.4629,-1.238;.4833,.8153,-2.0316;-1.3747,.3071,-.575;-1.7752,-.145,.7006;-2.3708,.3447,-1.5586;-3.0817,-.5261,.9742;-1.031,-.2306,1.4993;-3.6956,-.0294,-1.3075;-2.1073,.6739,-2.5682;-4.0576,-.4678,-.0307;-3.375,-.8872,1.962;-4.4269,.0196,-2.1153;-5.3065,-.8551,.3223;-6.3159,-.8438,-.6454;-6.0843,-1.5153,-1.4914;-7.2305,-1.1984,-.1537;-6.4973,.1713,-1.0422;.4561,2.1796,-.1456;-.4369,3.0607,.3374;1.5265,3.9251,.759;2.5336,2.1909,-.0884;.1923,4.1515,.8998;-1.4346,2.8797,.2922;2.3807,4.5206,1.0651;-.3481,4.9796,1.3465;1.6579,2.7147,.1164; 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 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 11.0093053 1.0078250 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 2.7500000 1.0000000 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 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "54_2COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 3 3 3 5 5 6 6 8 9 10 11 11 11 15 15 15 20 20 21 21 22 22 23 23 25 25 27 30 31 31 31 35 35 36 36 37 37 37 38 39 2 19 20 35 3 4 5 6 7 10 8 9 38 15 11 12 13 14 16 17 18 21 22 23 24 25 26 27 28 27 29 30 31 32 33 34 36 43 39 40 39 41 43 43 42 1.3134 1.2241 1.5997 1.6011 1.6764 1.0902 1.4684 1.4569 1.2112 1.335 1.2283 1.3246 1.7392 1.4169 1.4153 1.0959 1.0999 1.1 1.0954 1.0994 1.0996 1.4114 1.4004 1.3881 1.095 1.3993 1.0941 1.4021 1.0918 1.3976 1.0907 1.3544 1.3984 1.1046 1.0973 1.1049 1.3442 1.3413 1.3792 1.015 1.3605 1.0854 1.3767 1.0408 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 19 19 20 1 2 2 2 4 4 5 3 3 7 3 3 8 6 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 27 30 30 30 32 32 33 1 1 36 35 35 39 39 39 41 8 36 36 37 35 35 37 1 1 1 1 1 1 2 3 3 3 3 3 3 5 5 5 6 6 6 8 9 10 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 30 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 38 39 39 39 43 43 43 19 20 35 20 35 35 3 4 5 6 5 6 6 7 10 10 8 9 9 38 15 11 12 13 14 13 14 14 16 17 18 17 18 18 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 31 32 33 34 33 34 34 36 43 43 39 40 40 41 43 43 43 37 42 42 37 38 38 104.6993 109.8231 101.7552 116.9463 110.254 112.0149 159.8345 94.8002 97.5978 96.8018 112.7697 113.8889 129.478 122.2709 114.4787 123.1233 122.2092 116.2241 121.5541 117.8281 116.7737 115.9081 106.1803 111.1054 110.7826 110.1715 110.1621 108.4383 106.0087 110.7805 110.9708 110.2375 110.2287 108.6083 121.5914 122.1814 116.2054 122.218 119.4314 118.3238 122.6988 119.0059 118.2944 120.1585 121.4666 118.3708 119.5354 119.3275 121.1356 119.1815 116.3032 124.515 118.8792 111.947 106.7942 111.9836 108.7608 108.5357 108.7207 126.3908 128.3273 105.2784 111.2153 121.3417 127.4165 130.6369 106.7507 122.6118 162.7652 105.876 122.9779 131.1459 110.8791 120.9755 127.9255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 19 20 35 2 2 19 19 35 35 2 2 19 19 20 20 1 1 1 2 2 4 4 6 6 2 2 4 4 5 5 3 7 3 9 3 8 6 6 6 6 5 5 5 1 1 22 22 1 1 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 23 25 27 27 27 1 1 43 43 1 1 36 36 35 35 40 40 41 41 43 43 39 39 41 41 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 6 6 6 6 8 9 9 9 10 10 10 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 30 30 30 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 38 2 2 2 20 20 20 20 20 20 35 35 35 35 35 35 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 10 10 8 8 9 9 38 15 15 15 11 11 11 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 30 30 31 31 31 36 36 36 36 43 43 43 43 39 39 39 39 39 39 39 39 43 43 43 43 43 43 3 3 3 21 22 21 22 21 22 36 43 36 43 36 43 4 5 6 7 10 7 10 7 10 8 9 8 9 8 9 11 11 38 38 15 15 43 16 17 18 12 13 14 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 31 31 32 33 34 39 40 39 40 37 38 37 38 37 42 37 42 36 42 36 42 35 38 35 38 35 37 111.812 -121.8489 -3.0322 41.7516 -140.01 160.8182 -20.9433 -70.5417 107.6968 -134.4726 44.745 114.8534 -65.9291 -17.2298 161.9878 30.5716 144.3394 -84.218 -95.967 80.0512 2.5177 178.536 158.6855 -25.2962 73.0303 -105.7008 -25.3069 155.962 178.7396 0.0085 -175.0877 0.8923 -22.1856 156.4786 176.346 -2.3941 -11.0231 -178.4675 -58.8779 61.8495 179.9689 -60.2383 60.3658 178.0258 -3.8917 -0.3125 177.77 -177.7926 2.5699 0.535 -179.1025 -0.1161 179.137 -178.2189 1.0342 -0.3254 -179.8908 179.3146 -0.2508 0.3421 -179.8752 -178.9339 0.8488 -0.1287 -179.8923 179.4285 -0.335 -178.7329 1.0369 60.525 179.4594 -61.6343 179.5374 1.2781 0.1737 -178.0856 -179.3938 -4.3726 -0.0467 174.9745 -0.2336 179.9394 177.8944 -1.9326 -179.5424 0.265 0.193 -179.9997 -0.0955 -174.6826 179.6661 5.079 -23.4865 150.6131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00373 0.00035 0.00085 0.00170 0.00277 0.00294 0.00320 0.00408 0.00417 0.00526 0.00904 0.00948 0.01049 0.01203 0.01257 0.01347 0.01510 0.01702 0.01838 0.01944 0.01995 0.02010 0.02065 0.02204 0.02281 0.02382 0.02588 0.02808 0.02930 0.03070 0.03298 0.03321 0.03563 0.03686 0.04069 0.04487 0.05248 0.05572 0.06175 0.07399 0.08205 0.08226 0.08348 0.08446 0.08451 0.08650 0.08704 0.09277 0.09979 0.10537 0.10824 0.11008 0.11634 0.12010 0.12232 0.12782 0.12877 0.13298 0.13401 0.13477 0.13755 0.14730 0.16517 0.18162 0.18876 0.18953 0.18960 0.19015 0.19092 0.19117 0.19168 0.19824 0.20882 0.21813 0.22283 0.22390 0.23578 0.24790 0.25478 0.25676 0.25898 0.26208 0.28515 0.28928 0.32937 0.33114 0.34481 0.34508 0.34537 0.34610 0.34946 0.35153 0.35346 0.35575 0.35681 0.35740 0.35980 0.36623 0.36686 0.37163 0.37537 0.38389 0.38555 0.38753 0.39345 0.40154 0.40490 0.41935 0.42057 0.42812 0.43631 0.46048 0.47009 0.47258 0.47850 0.48719 0.50529 0.51497 0.51997 0.57735 0.59545 0.80086 0.89696 R5 R1 A7 D24 D27 1 0.73976 -0.21449 -0.19697 0.19480 0.18066 D9 D23 D8 D30 D28 Angle between quadratic step and forces= 90.05 degrees. 1 2 0.00018508 0.00000002 0.00000001 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 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 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 2.48198 2.31324 3.02296 3.02566 3.16785 2.06024 2.77497 2.75318 2.28889 2.52270 2.32123 2.50307 3.28665 2.67762 2.67454 2.07086 2.07851 2.07867 2.07003 2.07758 2.07788 2.66707 2.64629 2.62322 2.06928 2.64434 2.06764 2.64952 2.06325 2.64108 2.06122 2.55940 2.64259 2.08748 2.07351 2.08801 2.54021 2.53478 2.60625 1.91809 2.57097 2.05103 2.60157 1.96685 2.05050 1.82735 1.91677 1.77596 2.04110 1.92430 1.95503 2.78964 1.65458 1.70340 1.68951 1.96820 1.98774 2.25982 2.13403 1.99803 2.14891 2.13295 2.02849 2.12152 2.05649 2.03809 2.02298 1.85320 1.93916 1.93352 1.92286 1.92269 1.89261 1.85020 1.93348 1.93681 1.92401 1.92385 1.89557 2.12217 2.13247 2.02817 2.13311 2.08447 2.06514 2.14150 2.07704 2.06463 2.09716 2.11999 2.06596 2.08629 2.08266 2.11421 2.08011 2.02987 2.17320 2.07483 1.95384 1.86391 1.95448 1.89823 1.89430 1.89753 2.20594 2.23973 1.83746 1.94107 2.11781 2.22384 2.28004 1.86315 2.13998 2.84079 1.84788 2.14637 2.28893 1.93521 2.11142 2.23272 1.95149 -2.12666 -0.05292 0.72870 -2.44364 2.80681 -0.36553 -1.23118 1.87966 -2.34699 0.78095 2.00457 -1.15068 -0.30072 2.82722 0.53357 2.51920 -1.46988 -1.67494 1.39716 0.04394 3.11604 2.76959 -0.44150 1.27462 -1.84483 -0.44169 2.72205 3.11959 0.00015 -3.05586 0.01557 -0.38721 2.73107 3.07782 -0.04178 -0.19239 -3.11484 -1.02761 1.07948 3.14105 -1.05136 1.05358 3.10714 -0.06792 -0.00545 3.10267 -3.10307 0.04485 0.00934 -3.12593 -0.00203 3.12653 -3.11051 0.01805 -0.00568 -3.13969 3.12963 -0.00438 0.00597 -3.13941 -3.12298 0.01482 -0.00225 -3.13971 3.13162 -0.00585 -3.11948 0.01810 1.05636 3.13216 -1.07572 3.13352 0.02231 0.00303 -3.10818 -3.13101 -0.07632 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0.00001 0.00019 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00000 -0.00002 -0.00003 -0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00003 -0.00019 -0.00022 0.00006 -0.00000 -0.00001 -0.00001 -0.00021 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00024 0.00023 0.00025 0.00018 0.00022 0.00015 0.00018 0.00021 0.00025 0.00000 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00026 -0.00027 -0.00026 -0.00001 -0.00002 0.00003 0.00002 -0.00009 -0.00010 -0.00004 -0.00003 -0.00007 -0.00007 0.00005 0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00000 0.00001 0.00019 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00000 -0.00002 -0.00003 -0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00003 -0.00019 -0.00022 2.48205 2.31324 3.02295 3.02565 3.16763 2.06024 2.77497 2.75317 2.28889 2.52270 2.32123 2.50307 3.28661 2.67762 2.67454 2.07086 2.07851 2.07867 2.07003 2.07758 2.07788 2.66707 2.64629 2.62322 2.06928 2.64433 2.06764 2.64952 2.06325 2.64108 2.06122 2.55940 2.64259 2.08747 2.07351 2.08801 2.54021 2.53478 2.60625 1.91809 2.57097 2.05103 2.60157 1.96685 2.05050 1.82732 1.91676 1.77593 2.04111 1.92431 1.95506 2.78965 1.65460 1.70345 1.68954 1.96819 1.98772 2.25981 2.13403 1.99803 2.14890 2.13295 2.02850 2.12152 2.05646 2.03809 2.02298 1.85320 1.93916 1.93352 1.92285 1.92269 1.89260 1.85020 1.93349 1.93681 1.92401 1.92385 1.89557 2.12217 2.13247 2.02817 2.13311 2.08447 2.06514 2.14150 2.07704 2.06463 2.09716 2.11999 2.06596 2.08629 2.08266 2.11422 2.08011 2.02987 2.17320 2.07483 1.95384 1.86391 1.95448 1.89823 1.89431 1.89753 2.20595 2.23972 1.83746 1.94107 2.11782 2.22383 2.28004 1.86315 2.13998 2.84081 1.84788 2.14637 2.28893 1.93520 2.11142 2.23272 1.95173 -2.12643 -0.05268 0.72889 -2.44342 2.80695 -0.36535 -1.23097 1.87991 -2.34699 0.78094 2.00461 -1.15065 -0.30074 2.82719 0.53331 2.51893 -1.47014 -1.67495 1.39714 0.04398 3.11606 2.76950 -0.44160 1.27458 -1.84486 -0.44176 2.72199 3.11964 0.00021 -3.05586 0.01557 -0.38715 2.73112 3.07782 -0.04178 -0.19220 -3.11485 -1.02762 1.07947 3.14106 -1.05135 1.05359 3.10717 -0.06790 -0.00546 3.10266 -3.10310 0.04482 0.00934 -3.12593 -0.00202 3.12653 -3.11049 0.01806 -0.00568 -3.13969 3.12963 -0.00438 0.00597 -3.13942 -3.12298 0.01482 -0.00225 -3.13971 3.13162 -0.00584 -3.11948 0.01809 1.05635 3.13215 -1.07573 3.13351 0.02230 0.00303 -3.10818 -3.13100 -0.07633 -0.00081 3.05385 -0.00408 3.14053 3.10484 -0.03373 -3.13360 0.00463 0.00337 -3.14159 -0.00167 -3.04876 3.13576 0.08867 -0.41011 2.62847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000758 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.148732e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 3 3 3 5 5 6 6 8 9 10 11 11 11 15 15 15 20 20 21 21 22 22 23 23 25 25 27 30 31 31 31 35 35 36 36 37 37 37 38 39 2 19 20 35 3 4 5 6 7 10 8 9 38 15 11 12 13 14 16 17 18 21 22 23 24 25 26 27 28 27 29 30 31 32 33 34 36 43 39 40 39 41 43 43 42 1.3134 1.2241 1.5997 1.6011 1.6764 1.0902 1.4684 1.4569 1.2112 1.335 1.2283 1.3246 1.7392 1.4169 1.4153 1.0959 1.0999 1.1 1.0954 1.0994 1.0996 1.4114 1.4004 1.3881 1.095 1.3993 1.0941 1.4021 1.0918 1.3976 1.0907 1.3544 1.3984 1.1046 1.0973 1.1049 1.3442 1.3413 1.3792 1.015 1.3605 1.0854 1.3767 1.0408 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 19 19 20 1 2 2 2 4 4 5 3 3 7 3 3 8 6 6 5 10 10 10 12 12 13 9 9 9 16 16 17 1 1 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 27 30 30 30 32 32 33 1 1 36 35 35 39 39 39 41 8 36 36 37 35 35 37 1 1 1 1 1 1 2 3 3 3 3 3 3 5 5 5 6 6 6 8 9 10 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 30 31 31 31 31 31 31 35 35 35 36 36 36 37 37 37 38 39 39 39 43 43 43 19 20 35 20 35 35 3 4 5 6 5 6 6 7 10 10 8 9 9 38 15 11 12 13 14 13 14 14 16 17 18 17 18 18 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 31 32 33 34 33 34 34 36 43 43 39 40 40 41 43 43 43 37 42 42 37 38 38 104.6993 109.8231 101.7552 116.9463 110.254 112.0149 159.8345 94.8002 97.5978 96.8018 112.7697 113.8889 129.478 122.2709 114.4787 123.1233 122.2092 116.2241 121.5541 117.8281 116.7737 115.9081 106.1803 111.1054 110.7826 110.1715 110.1621 108.4383 106.0087 110.7805 110.9708 110.2375 110.2287 108.6083 121.5914 122.1814 116.2054 122.218 119.4314 118.3238 122.6988 119.0059 118.2944 120.1585 121.4666 118.3708 119.5354 119.3275 121.1356 119.1815 116.3032 124.515 118.8792 111.947 106.7942 111.9836 108.7608 108.5357 108.7207 126.3908 128.3273 105.2784 111.2153 121.3417 127.4165 130.6369 106.7507 122.6118 162.7652 105.876 122.9779 131.1459 110.8791 120.9755 127.9255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 19 20 35 2 2 19 19 35 35 2 2 19 19 20 20 1 1 1 2 2 4 4 6 6 2 2 4 4 5 5 3 7 3 9 3 8 6 6 6 6 5 5 5 1 1 22 22 1 1 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 23 25 27 27 27 1 1 43 43 1 1 36 36 35 35 40 40 41 41 43 43 39 39 41 41 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 6 6 6 6 8 9 9 9 10 10 10 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 30 30 30 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 2 2 2 20 20 20 20 20 20 35 35 35 35 35 35 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 10 10 8 8 9 9 38 15 15 15 11 11 11 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 30 30 31 31 31 36 36 36 36 43 43 43 43 39 39 39 39 39 39 39 39 43 43 43 43 43 3 3 3 21 22 21 22 21 22 36 43 36 43 36 43 4 5 6 7 10 7 10 7 10 8 9 8 9 8 9 11 11 38 38 15 15 43 16 17 18 12 13 14 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 31 31 32 33 34 39 40 39 40 37 38 37 38 37 42 37 42 36 42 36 42 35 38 35 38 35 111.812 -121.8489 -3.0322 41.7516 -140.01 160.8182 -20.9433 -70.5417 107.6968 -134.4726 44.745 114.8534 -65.9291 -17.2298 161.9878 30.5716 144.3394 -84.218 -95.967 80.0512 2.5177 178.536 158.6855 -25.2962 73.0303 -105.7008 -25.3069 155.962 178.7396 0.0085 -175.0877 0.8923 -22.1856 156.4786 176.346 -2.3941 -11.0231 -178.4675 -58.8779 61.8495 179.9689 -60.2383 60.3658 178.0258 -3.8917 -0.3125 177.77 -177.7926 2.5699 0.535 -179.1025 -0.1161 179.137 -178.2189 1.0342 -0.3254 -179.8908 179.3146 -0.2508 0.3421 -179.8752 -178.9339 0.8488 -0.1287 -179.8923 179.4285 -0.335 -178.7329 1.0369 60.525 179.4594 -61.6343 179.5374 1.2781 0.1737 -178.0856 -179.3938 -4.3726 -0.0467 174.9745 -0.2336 179.9394 177.8944 -1.9326 -179.5424 0.265 0.193 -179.9997 -0.0955 -174.6826 179.6661 5.079 -23.4865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 445 A 422 A 422 715 445 85 84 1906.1654315529 43 43 43 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 -0.0310188981 0.000000 1.313409 0.000000 2.944272 1.676352 0.000000 3.088873 2.074762 1.090233 0.000000 3.609114 2.370116 1.468449 2.141069 0.000000 3.415166 2.347612 1.456918 2.144224 2.645628 0.000000 4.174585 3.102307 2.350045 2.537564 1.211227 3.702648 0.000000 3.580556 2.859717 2.353547 2.592143 3.740838 1.228340 4.690481 0.000000 4.285498 3.205330 2.362747 3.276887 2.976340 1.324568 4.143385 2.228487 0.000000 4.086911 2.927748 2.358596 3.301445 1.334955 2.993354 2.239709 4.197594 2.750285 0.000000 5.096847 4.076242 3.655123 4.467232 2.331574 4.404474 2.628029 5.611310 4.061621 1.415306 0.000000 5.636208 4.685256 4.373799 5.300237 3.222620 4.849587 3.696075 6.047028 4.240563 2.017022 1.095853 0.000000 5.887201 4.779321 4.040778 4.722674 2.646859 4.849942 2.626113 6.064389 4.515883 2.081814 1.099898 1.800539 0.000000 4.886356 4.059069 3.985186 4.666111 2.642930 4.938180 2.634579 6.082348 4.807123 2.077942 1.099984 1.800505 1.784674 0.000000 5.161280 4.290819 3.661009 4.460916 4.391693 2.335185 5.559303 2.615218 1.416935 4.058549 5.283910 5.263750 5.752156 6.068538 0.000000 5.920789 5.018247 4.376775 5.276806 4.815512 3.218549 5.976084 3.682178 2.015872 4.206296 5.232818 5.007601 5.674230 6.109559 1.095413 0.000000 4.823708 4.205408 3.990946 4.749435 4.857185 2.641230 6.047630 2.612751 2.078889 4.540482 5.793389 5.743723 6.410700 6.449228 1.099408 1.800499 0.000000 5.766610 4.885604 4.044641 4.650536 4.922100 2.664823 6.010154 2.624697 2.081335 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9.715343 8.620759 1.341347 2.134572 1.376693 1.040810 2.196783 3.101836 2.164226 3.266009 0.000000 C15H20BN2O5(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 0 298.98189999999994 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.1235,.786,.8615;-.9722,-.0251,.2726;-2.2092,-.5518,-.7287;-2.0372,.2065,-1.4929;-1.632,-1.8552,-1.0813;-3.308,-.2395,.1755;-.9953,-2.0269,-2.0973;-3.6707,.9141,.3913;-3.8823,-1.2706,.7768;-1.7962,-2.8018,-.1546;-1.1592,-4.0387,-.4143;-1.3954,-4.6883,.436;-1.5296,-4.4865,-1.3481;-.0705,-3.9067,-.4997;-4.8987,-.9751,1.7188;-5.2263,-1.9394,2.1222;-4.5093,-.3379,2.5257;-5.7418,-.4575,1.2388;-.4822,.8147,2.0315;1.3749,.305,.5743;1.7745,-.1471,-.7016;2.3713,.3413,1.5576;3.0805,-.5294,-.9757;1.03,-.2315,-1.5001;3.6956,-.0342,1.3061;2.1084,.6703,2.5674;4.0568,-.4725,.029;3.3733,-.8905,-1.9636;4.4271,.0137,2.1137;5.3051,-.861,-.3244;6.3148,-.8512,.643;6.0827,-1.5227,1.4888;7.2289,-1.2065,.1509;6.4974,.1636,1.04;-.4541,2.1797,.146;.4397,3.0599,-.3369;-1.5228,3.9266,-.7577;-2.5316,2.1932,.0894;-.1885,4.1517,-.8987;1.4373,2.8779,-.292;-2.3764,4.5232,-1.0633;.3527,4.9794,-1.3453;-1.6553,2.7161,-.1155; 0.3120458 0.1570205 0.1186983 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= 440 439 440 440 440 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1092.93838631955 -1092.93838632 1 0.7571 1.082352590660e+03 -6.359837649413e+03 2.278412259779e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456832 LenY= 1572258362 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. 0.7571 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13074 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.70D-14 1.00D-09 XBig12= 2.46D+02 4.91D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.70D-14 1.00D-09 XBig12= 3.23D+01 1.11D+00. 129 vectors produced by pass 2 Test12= 5.70D-14 1.00D-09 XBig12= 8.81D-01 1.81D-01. 129 vectors produced by pass 3 Test12= 5.70D-14 1.00D-09 XBig12= 1.52D-02 1.87D-02. 129 vectors produced by pass 4 Test12= 5.70D-14 1.00D-09 XBig12= 2.09D-04 1.69D-03. 129 vectors produced by pass 5 Test12= 5.70D-14 1.00D-09 XBig12= 2.33D-06 1.42D-04. 129 vectors produced by pass 6 Test12= 5.70D-14 1.00D-09 XBig12= 2.03D-08 9.23D-06. 76 vectors produced by pass 7 Test12= 5.70D-14 1.00D-09 XBig12= 1.60D-10 6.56D-07. 13 vectors produced by pass 8 Test12= 5.70D-14 1.00D-09 XBig12= 1.36D-12 6.90D-08. 3 vectors produced by pass 9 Test12= 5.70D-14 1.00D-09 XBig12= 1.41D-14 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 995 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.200 -2.053 204.360 3.080 0.923 169.534 260.862 -8.111 204.045 -3.303 4.526 214.122 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 B H C H C C O O O O C H H H C H H H H C C C C H C H C H H O C H H H C N C H C H H H N 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 0.06646 0.02790 0.17988 -0.00794 -0.03409 -0.02880 0.02792 0.02326 0.00995 -0.00312 -0.00096 0.00001 0.00043 0.00053 -0.00139 0.00001 0.00082 0.00085 -0.00100 -0.00488 0.00687 0.01376 -0.00307 -0.00033 -0.00045 -0.00024 0.00323 0.00013 0.00020 0.00165 -0.00010 0.00004 -0.00000 0.00008 -0.01009 0.01049 -0.00013 -0.00018 0.00024 -0.00025 -0.00010 0.00006 0.00383 95.32533 124.71764 202.22085 -35.51125 -38.32484 -32.37701 -16.92702 -14.09951 -6.03333 1.89028 -1.07698 0.05242 1.94400 2.37622 -1.55782 0.05181 3.65830 3.80215 -4.45687 -5.48676 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1.249 -2.862 1.508 1.168 -2.676 9 O 17 -0.538 -3.0E-4 0.8429 -0.3501 0.9097 -0.2231 0.7668 0.4152 0.4896 -0.0259 -0.0128 0.0387 1.875 0.927 -2.802 0.669 0.331 -1.0 0.625 0.309 -0.935 10 O 17 -0.545 0.0833 0.8343 0.8372 0.1072 0.5362 -0.0448 0.9907 -0.1282 -0.0021 -7.0E-4 0.0028 -0.281 -0.101 0.382 -0.1 -0.036 0.136 -0.094 -0.034 0.127 11 C 13 0.743 -0.089 -0.6633 0.6617 0.2461 0.7082 -0.1002 0.9652 -0.2417 -0.0013 -0.0012 0.0025 -0.698 -0.655 1.353 -0.249 -0.234 0.483 -0.233 -0.218 0.451 12 H 1 0.9464 0.0184 0.3225 -0.3187 -0.1099 0.9415 -0.0527 0.9938 0.0982 -0.0017 -0.0014 0.0031 -0.926 -0.75 1.676 -0.33 -0.268 0.598 -0.309 -0.25 0.559 13 H 1 0.8907 0.4502 0.063 -0.0999 0.0586 0.9933 -0.4435 0.891 -0.0972 -0.0016 -0.0016 0.0032 -0.869 -0.851 1.72 -0.31 -0.304 0.614 -0.29 -0.284 0.574 14 H 1 -0.3581 0.927 -0.1115 0.6906 0.3433 0.6366 -0.6284 -0.151 0.7631 -0.0026 -0.0013 0.0039 -0.35 -0.175 0.525 -0.125 -0.063 0.187 -0.117 -0.059 0.175 15 C 13 -0.6356 0.7182 -0.2832 0.3325 0.5858 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AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:.1242,.7865,-.8617;.972,-.0257,-.2728;2.2081,-.554,.7286;2.0367,.2042,1.493;1.6294,-1.8569,1.0806;3.3075,-.2426,-.1752;.9922,-2.0284,2.0964;3.6715,.9107,-.3904;3.8809,-1.2741,-.7767;1.7929,-2.8034,.1535;1.1544,-4.0397,.4127;1.3901,-4.6893,-.4378;1.5241,-4.4883,1.3464;.0659,-3.9065,.4978;4.8978,-.9793,-1.7184;5.2245,-1.9439,-2.122;4.5093,-.3414,-2.5251;5.7413,-.4629,-1.238;.4833,.8153,-2.0316;-1.3747,.3071,-.575;-1.7752,-.145,.7006;-2.3708,.3447,-1.5586;-3.0817,-.5261,.9742;-1.031,-.2306,1.4993;-3.6956,-.0294,-1.3075;-2.1073,.6739,-2.5682;-4.0576,-.4678,-.0307;-3.375,-.8872,1.962;-4.4269,.0196,-2.1153;-5.3065,-.8551,.3223;-6.3159,-.8438,-.6454;-6.0843,-1.5153,-1.4914;-7.2305,-1.1984,-.1537;-6.4973,.1713,-1.0422;.4561,2.1796,-.1456;-.4369,3.0607,.3374;1.5265,3.9251,.759;2.5336,2.1909,-.0884;.1923,4.1515,.8998;-1.4346,2.8797,.2922;2.3807,4.5206,1.0651;-.3481,4.9796,1.3465;1.6579,2.7147,.1164; chk=54_2COOMe_TS.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 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12 14 12 1 12 1 1 1 14 11.0093053 1.0078250 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 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 0 2 0 1 0 1 1 1 2 2.7500000 1.0000000 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 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "54_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1128 A 993 A 993 1513 1128 85 84 1906.1654315529 43 43 43 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 -0.0310188981 0.000000 1.313409 0.000000 2.944272 1.676352 0.000000 3.088873 2.074762 1.090233 0.000000 3.609114 2.370116 1.468449 2.141069 0.000000 3.415166 2.347612 1.456918 2.144224 2.645628 0.000000 4.174585 3.102307 2.350045 2.537564 1.211227 3.702648 0.000000 3.580556 2.859717 2.353547 2.592143 3.740838 1.228340 4.690481 0.000000 4.285498 3.205330 2.362747 3.276887 2.976340 1.324568 4.143385 2.228487 0.000000 4.086911 2.927748 2.358596 3.301445 1.334955 2.993354 2.239709 4.197594 2.750285 0.000000 5.096847 4.076242 3.655123 4.467232 2.331574 4.404474 2.628029 5.611310 4.061621 1.415306 0.000000 5.636208 4.685256 4.373799 5.300237 3.222620 4.849587 3.696075 6.047028 4.240563 2.017022 1.095853 0.000000 5.887201 4.779321 4.040778 4.722674 2.646859 4.849942 2.626113 6.064389 4.515883 2.081814 1.099898 1.800539 0.000000 4.886356 4.059069 3.985186 4.666111 2.642930 4.938180 2.634579 6.082348 4.807123 2.077942 1.099984 1.800505 1.784674 0.000000 5.161280 4.290819 3.661009 4.460916 4.391693 2.335185 5.559303 2.615218 1.416935 4.058549 5.283910 5.263750 5.752156 6.068538 0.000000 5.920789 5.018247 4.376775 5.276806 4.815512 3.218549 5.976084 3.682178 2.015872 4.206296 5.232818 5.007601 5.674230 6.109559 1.095413 0.000000 4.823708 4.205408 3.990946 4.749435 4.857185 2.641230 6.047630 2.612751 2.078889 4.540482 5.793389 5.743723 6.410700 6.449228 1.099408 1.800499 0.000000 5.766610 4.885604 4.044641 4.650536 4.922100 2.664823 6.010154 2.624697 2.081335 4.796304 6.046276 6.118444 6.377114 6.861632 1.099567 1.800533 1.785845 0.000000 1.224115 2.009833 3.531172 3.899945 4.259149 3.541402 5.038440 3.587085 4.181389 4.425537 5.476895 5.802024 6.373610 5.372913 4.775645 5.486368 4.217897 5.469041 0.000000 1.599684 2.389356 3.908685 3.990619 4.055684 4.731301 4.265348 5.085539 5.491998 4.498865 5.125115 5.712016 5.923753 4.580484 6.504345 7.142088 6.232621 7.188192 2.414991 0.000000 2.629895 2.916957 4.004353 3.908996 3.829622 5.158518 3.626834 5.654307 5.953834 4.483019 4.882024 5.653821 5.492403 4.192799 7.146744 7.758747 7.066745 7.768946 3.672580 1.411352 0.000000 2.627962 3.600635 5.196709 5.362648 5.273906 5.873827 5.504587 6.180149 6.505034 5.493510 5.961267 6.382980 6.853306 5.314090 7.389939 7.952585 6.981504 8.158514 2.931053 1.400359 2.387141 0.000000 3.920631 4.270539 5.295566 5.196144 4.896575 6.497932 4.484756 7.037877 7.218193 5.442537 5.532254 6.270860 6.086974 4.643462 8.433694 8.977136 8.360789 9.096290 4.852133 2.451099 1.388146 2.771039 0.000000 2.818327 2.682153 3.345171 3.098298 3.146063 4.650410 2.771667 5.194845 5.513170 4.050281 4.523976 5.430886 4.967919 3.964699 6.787032 7.428291 6.848552 7.308201 3.981678 2.170203 1.095015 3.387692 2.137378 0.000000 3.931396 4.780889 6.266990 6.384101 6.115413 7.097254 6.128480 7.483244 7.696358 6.320856 6.524144 6.952380 7.360060 5.695609 8.655484 9.159493 8.300654 9.447106 4.324466 2.456887 2.780983 1.399323 2.414524 3.875407 0.000000 2.811544 3.903862 5.567755 5.821243 5.803588 5.990522 6.218342 6.180062 6.546928 5.891611 6.460859 6.747919 7.426963 5.924821 7.247520 7.797861 6.694211 8.041284 2.649351 2.155015 3.386147 1.094147 3.864989 4.303582 2.146327 0.000000 4.444254 5.054744 6.312146 6.317709 5.958721 7.369941 5.697458 7.859264 8.014092 6.302160 6.334096 6.903976 7.015470 5.395143 9.127338 9.628545 8.923554 9.872962 5.125343 2.845047 2.418333 2.416517 1.402067 3.399652 1.397601 3.397889 0.000000 4.797830 4.963148 5.727451 5.540542 5.173126 7.045519 4.515929 7.643269 7.765187 5.800838 5.731924 6.551493 6.111358 4.806263 9.054985 9.578463 9.088172 9.670933 5.808065 3.444364 2.168254 3.862663 1.091823 2.477887 3.395286 4.956460 2.147714 0.000000 4.782511 5.704764 7.241570 7.404848 7.100251 7.978290 7.162381 8.327814 8.513755 7.197406 7.349844 7.669788 8.229189 6.513690 9.386393 9.849039 8.952859 10.217334 4.974894 3.430858 3.871434 2.154765 3.413624 4.965895 1.090748 2.452236 2.172436 4.307332 0.000000 5.795620 6.360877 7.531584 7.510958 7.048729 8.650029 6.648152 9.177662 9.262310 7.363772 7.203709 7.753935 7.804235 6.180961 10.407023 10.865567 10.233335 11.164274 6.469314 4.196931 3.621768 3.687152 2.341587 4.478313 2.435716 4.574622 1.354376 2.533787 2.735100 0.000000 6.646833 7.343113 8.638924 8.685445 8.193467 9.653623 7.894917 10.143535 10.206689 8.380369 8.193859 8.614742 8.872179 7.170374 11.265706 11.686343 10.998693 12.077754 7.134643 5.073929 4.787292 4.220216 3.631052 5.736410 2.822685 4.869585 2.370500 3.930530 2.544550 1.398396 0.000000 6.651390 7.314021 8.638110 8.821220 8.138356 9.568593 7.950673 10.113003 9.993676 8.149543 7.899228 8.188507 8.647562 6.892015 10.997481 11.334440 10.708469 11.875028 6.989745 5.132339 5.025040 4.153809 4.009230 6.010912 2.819118 4.665657 2.708972 4.434034 2.343574 2.080969 1.104644 0.000000 7.650690 8.286708 9.501618 9.516244 8.969617 10.581253 8.565328 11.106618 11.129060 9.170141 8.871358 9.304972 9.471905 7.809960 12.230733 12.631548 12.007548 13.037770 8.190458 6.060830 5.621335 5.288782 4.351635 6.488667 3.897829 5.965086 3.258242 4.408756 3.632082 2.011509 1.097256 1.789933 0.000000 6.652486 7.511342 8.913235 8.902615 8.640734 9.851722 8.413207 10.216411 10.481675 8.888501 8.854279 9.284518 9.579158 7.878801 11.472945 11.959910 11.117881 12.256550 7.079674 5.145591 5.043345 4.162256 4.027220 6.041594 2.821354 4.674742 2.717252 4.460217 2.336957 2.081629 1.104926 1.793631 1.789714 0.000000 1.601111 2.268360 3.362522 3.014208 4.378762 3.741420 4.798006 3.465362 4.904596 5.167886 6.283236 6.938267 6.915744 6.132475 5.672823 6.606538 5.333486 6.009081 2.327878 2.653812 3.331462 3.654416 4.592435 3.275013 4.844244 3.835023 5.234037 5.340837 5.691120 6.529584 7.433116 7.631546 8.396092 7.292912 0.000000 2.631407 3.447109 4.496117 3.951366 5.385569 5.019401 5.570889 4.693677 6.218829 6.276404 7.276900 8.000058 7.864507 6.987165 7.000433 7.946348 6.650757 7.284676 3.391206 3.048667 3.492799 3.835514 4.501698 3.540490 4.782677 4.114570 5.069033 5.182442 5.584268 6.248725 7.125620 7.495184 8.033302 6.854212 1.344222 0.000000 3.800461 4.120759 4.530808 3.826773 5.791867 4.627573 6.125176 3.874153 5.910408 6.760975 7.981005 8.698211 8.433872 7.970950 6.446447 7.511331 6.155150 6.403666 4.306562 4.825628 5.241219 5.777461 6.410466 4.935366 6.868701 5.902983 7.148610 6.973509 7.678337 8.350446 9.285372 9.622176 10.186611 9.039665 2.238472 2.186237 0.000000 2.894033 2.717732 2.882422 2.587485 4.309220 2.555053 4.995171 1.739221 3.780850 5.054789 6.401091 6.983342 6.905783 6.603976 4.277422 5.335941 4.031537 4.318912 3.142000 4.365895 4.964407 5.442744 6.327956 4.592465 6.724566 5.476234 7.107479 6.970748 7.567797 8.421055 9.372010 9.485431 10.335843 9.303004 2.078353 3.124363 2.177146 0.000000 3.798744 4.408125 5.121999 4.397143 6.180539 5.492529 6.345303 4.926666 6.771460 7.175650 8.261903 9.021304 8.753256 8.069065 7.437834 8.462085 7.110012 7.526833 4.450581 4.405726 4.729828 5.206227 5.710033 4.588946 6.121169 5.423026 6.345514 6.264422 6.892063 7.458994 8.348572 8.787888 9.210287 8.022723 2.247398 1.379169 1.360497 3.209698 0.000000 2.853564 3.814702 5.024981 4.544230 5.696065 5.696889 5.764894 5.514979 6.830116 6.537124 7.388917 8.111851 8.009557 6.953200 7.683324 8.569611 7.324125 8.062718 3.652386 2.715539 3.071153 3.275370 3.844143 3.360610 4.016790 3.674271 4.264990 4.554453 4.788552 5.379708 6.210595 6.642103 7.100854 5.894647 2.063136 1.015008 3.174668 4.045507 2.152551 0.000000 4.769434 4.944018 5.088746 4.351223 6.421678 5.008567 6.773541 4.100811 6.262705 7.403957 8.672299 9.384185 9.053932 8.757702 6.658332 7.748198 6.407824 6.436874 5.188352 5.877677 6.258797 6.848241 7.437373 5.865280 7.953216 6.938329 8.218035 7.948391 8.758813 9.409688 10.360209 10.706262 11.250178 10.108160 3.263459 3.255682 1.085359 2.604163 2.225378 4.224457 0.000000 4.762488 5.423807 6.126778 5.339786 7.121763 6.553649 7.174341 5.977463 7.842232 8.159846 9.191204 9.984670 9.651266 8.936210 8.510087 9.540350 8.179047 8.566240 5.426243 5.155495 5.358759 5.832094 6.158250 5.256983 6.583375 6.079430 6.732882 6.630316 7.295397 7.725223 8.572987 9.118263 9.369427 8.163245 3.273109 2.169940 2.229577 4.259129 1.085077 2.588771 2.781319 0.000000 2.650756 2.851589 3.370797 2.888123 4.672286 3.398799 5.182680 2.750638 4.652914 5.519918 6.779621 7.429543 7.308490 6.820611 5.244932 6.279587 4.944499 5.348418 3.098582 3.933372 4.506144 4.965141 5.805318 4.220980 6.182043 5.054570 6.543411 6.458315 7.019127 7.828654 8.764975 8.967680 9.715343 8.620759 1.341347 2.134572 1.376693 1.040810 2.196783 3.101836 2.164226 3.266009 0.000000 C15H20BN2O5(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 0 298.98189999999994 AuxInfo=1/0/N:31,21,22,23,25,37,39,20,27,35,1,43,36,30;11,15,3,5,6,7,8,10,9/E:(2,3)(4,5)(6,7)(12,13);(1,2)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:43nB4HC3HC3C3O1O1OOCHHHCHHHHC3C3C3C3HC3HC3HHOCHHHC3NC3HC3HHHN/rB:s1;;s3;s3;s3;s5;s6;s6;s5;s10;s11;s11;s11;s9;s15;s15;s15;s1;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s27;s30;s31;s31;s31;s1;s35;;;s36s37;s36;s37;s39;s35s37s38;/rC:-.1235,.786,.8615;-.9722,-.0251,.2726;-2.2092,-.5518,-.7287;-2.0372,.2065,-1.4929;-1.632,-1.8552,-1.0813;-3.308,-.2395,.1755;-.9953,-2.0269,-2.0973;-3.6707,.9141,.3913;-3.8823,-1.2706,.7768;-1.7962,-2.8018,-.1546;-1.1592,-4.0387,-.4143;-1.3954,-4.6883,.436;-1.5296,-4.4865,-1.3481;-.0705,-3.9067,-.4997;-4.8987,-.9751,1.7188;-5.2263,-1.9394,2.1222;-4.5093,-.3379,2.5257;-5.7418,-.4575,1.2388;-.4822,.8147,2.0315;1.3749,.305,.5743;1.7745,-.1471,-.7016;2.3713,.3413,1.5576;3.0805,-.5294,-.9757;1.03,-.2315,-1.5001;3.6956,-.0342,1.3061;2.1084,.6703,2.5674;4.0568,-.4725,.029;3.3733,-.8905,-1.9636;4.4271,.0137,2.1137;5.3051,-.861,-.3244;6.3148,-.8512,.643;6.0827,-1.5227,1.4888;7.2289,-1.2065,.1509;6.4974,.1636,1.04;-.4541,2.1797,.146;.4397,3.0599,-.3369;-1.5228,3.9266,-.7577;-2.5316,2.1932,.0894;-.1885,4.1517,-.8987;1.4373,2.8779,-.292;-2.3764,4.5232,-1.0633;.3527,4.9794,-1.3453;-1.6553,2.7161,-.1155; 0.3120458 0.1570205 0.1186983 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= 1102 1102 1102 1102 1102 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1093.58672681685 -1093.86257763141 -0.275850814556 -1094.14771965168 -0.285142020272 -1094.14807748960 -0.000357837917 -1094.14813644012 -0.000058950515 -1094.14815521587 -0.000018775756 -1094.14815618583 -0.000000969963 -1094.14815650787 -0.000000322037 -1094.14815657368 -0.000000065805 -1094.14815660371 -0.000000030031 -1094.14815661534 -0.000000011630 -1094.14815661761 -0.000000002268 -1094.14815661789 -0.000000000290 -1094.14815661796 -0.000000000064 -1094.14815662 14 0.7572 1.088712860727e+03 -6.368284852602e+03 2.279289422602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570295074 LenY= 1569021562 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. 0.7572 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 B H C H C C O O O O C H H H C H H H H C C C C H C H C H H O C H H H C N C H C H H H N 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 13 14 13 1 13 1 1 1 14 0.03835 0.03136 0.10058 -0.00786 -0.02513 -0.02416 0.00900 0.00751 0.00452 -0.00394 -0.00073 0.00000 0.00049 0.00059 -0.00104 0.00001 0.00090 0.00089 -0.00071 -0.00187 0.00393 0.00990 -0.00164 -0.00032 0.00055 -0.00023 0.00114 0.00012 0.00022 0.00076 -0.00006 0.00004 -0.00000 0.00007 -0.00611 0.00697 -0.00052 -0.00017 0.00004 -0.00026 -0.00011 0.00008 0.00152 55.00300 140.18390 113.07169 -35.13682 -28.24680 -27.15863 -5.45809 -4.55314 -2.74294 2.38597 -0.82409 0.01801 2.17313 2.63066 -1.16710 0.02753 4.04153 3.97503 -3.18280 -2.09783 4.41505 11.12621 -1.83910 -1.43137 0.61291 -1.02234 1.27724 0.52814 0.96426 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-0.000403 0.000322 -0.001616 0.000260 0.000302 0.000062 0.000227 0.005517 -0.010223 0.001046 -0.000890 0.001680 -0.001086 0.000431 -0.000109 0.000397 0.087152 0.036154 0.183278 -0.035247 0.003754 0.006712 0.042866 0.005687 0.001720 0.012419 -0.000528 -0.000898 0.000486 -0.000410 -0.000373 -0.000998 0.000028 -0.000061 0.004650 0.006317 -0.008540 -0.014265 0.004300 0.000982 0.003439 -0.000040 -0.007536 0.000153 0.000288 -0.007660 0.000029 -0.000082 -0.000013 0.000048 -0.017019 0.007187 0.003739 0.000207 -0.001123 -0.000807 -0.000550 -0.000737 0.018963 -0.6767 0.7326 -0.0726 -0.3979 -0.281 0.8733 0.6194 0.6199 0.4817 -0.0977 -0.097 0.1947 -16.732 -16.609 33.342 -5.971 -5.927 11.897 -5.581 -5.54 11.122 1 B 11 -0.5911 0.0411 0.8056 -0.3973 0.8544 -0.3351 0.702 0.5181 0.4887 -0.0492 -0.047 0.0961 -26.243 -25.055 51.298 -9.364 -8.94 18.304 -8.754 -8.357 17.111 2 H 1 -0.5391 0.806 0.2446 -0.4216 -0.5096 0.7501 0.7292 0.3012 0.6145 -0.333 -0.3301 0.6631 -44.683 -44.303 88.986 -15.944 -15.808 31.752 -14.905 -14.778 29.682 3 C 13 0.6309 -0.6263 -0.458 0.7752 0.4834 0.4067 -0.0333 -0.6116 0.7905 -0.04 -0.0065 0.0465 -21.356 -3.463 24.82 -7.62 -1.236 8.856 -7.124 -1.155 8.279 4 H 1 0.7686 0.2948 0.5677 -0.3244 -0.5853 0.7431 -0.5514 0.7553 0.3542 -0.0114 -0.0037 0.0151 -1.524 -0.5 2.024 -0.544 -0.178 0.722 -0.508 -0.167 0.675 5 C 13 0.1121 0.9547 -0.2757 -0.596 0.2866 0.7501 0.7951 0.0802 0.6011 -0.025 -0.0065 0.0316 -3.36 -0.874 4.234 -1.199 -0.312 1.511 -1.121 -0.292 1.412 6 C 13 -0.0801 0.9652 -0.2488 -0.4766 0.1821 0.86 0.8754 0.1875 0.4455 -0.1684 -0.1591 0.3275 12.185 11.512 -23.697 4.348 4.108 -8.456 4.064 3.84 -7.904 7 O 17 -0.602 -0.3678 0.7088 -0.251 0.9298 0.2692 0.758 0.0159 0.6521 -0.1358 -0.1297 0.2655 9.827 9.383 -19.21 3.507 3.348 -6.855 3.278 3.13 -6.408 8 O 17 -0.1733 0.9801 0.097 0.7983 0.1975 -0.569 0.5768 0.0212 0.8166 -0.069 -0.0546 0.1236 4.993 3.952 -8.945 1.782 1.41 -3.192 1.665 1.318 -2.984 9 O 17 -0.5319 -0.0276 0.8464 -0.3364 0.9241 -0.1813 0.7771 0.3811 0.5008 -0.0302 -0.0166 0.0468 2.186 1.201 -3.386 0.78 0.428 -1.208 0.729 0.401 -1.13 10 O 17 -0.5108 0.0809 0.8559 0.8579 0.1122 0.5014 -0.0555 0.9904 -0.1267 -0.0021 -6.0E-4 0.0028 -0.285 -0.085 0.37 -0.102 -0.03 0.132 -0.095 -0.028 0.123 11 C 13 -0.6846 0.1083 0.7208 0.7215 0.241 0.6491 -0.1034 0.9645 -0.2431 -0.0013 -0.0012 0.0026 -0.718 -0.652 1.37 -0.256 -0.233 0.489 -0.24 -0.217 0.457 12 H 1 0.932 0.0154 0.3621 -0.3577 -0.1217 0.9259 -0.0583 0.9924 0.1079 -0.0018 -0.0014 0.0032 -0.947 -0.742 1.688 -0.338 -0.265 0.602 -0.316 -0.247 0.563 13 H 1 0.6286 0.3915 0.672 -0.6318 -0.2469 0.7348 -0.4536 0.8864 -0.0921 -0.0016 -0.0016 0.0032 -0.879 -0.843 1.722 -0.314 -0.301 0.615 -0.293 -0.281 0.575 14 H 1 -0.3446 0.9315 -0.1162 0.7108 0.3397 0.6159 -0.6133 -0.1296 0.7792 -0.0027 -0.0013 0.004 -0.362 -0.17 0.532 -0.129 -0.061 0.19 -0.121 -0.057 0.177 15 C 13 -0.6243 0.7379 -0.2565 0.3566 0.5613 0.7469 0.6951 0.3748 -0.6135 -0.0017 -0.0014 0.0031 -0.898 -0.764 1.662 -0.32 -0.273 0.593 -0.3 -0.255 0.554 16 H 1 0.6544 -0.59 0.4729 0.4493 0.8064 0.3845 -0.6082 -0.0392 0.7928 -0.0021 -0.0015 0.0036 -1.13 -0.778 1.909 -0.403 -0.278 0.681 -0.377 -0.26 0.637 17 H 1 0.3985 0.0909 0.9127 -0.0429 0.9958 -0.0804 0.9162 0.0071 -0.4007 -0.0021 -0.0016 0.0037 -1.134 -0.838 1.973 -0.405 -0.299 0.704 -0.378 -0.28 0.658 18 H 1 -0.6137 0.7697 -0.1761 0.7846 0.6194 -0.0271 -0.0882 0.1548 0.984 -0.0159 -5.0E-4 0.0164 -8.458 -0.275 8.733 -3.018 -0.098 3.116 -2.821 -0.092 2.913 19 H 1 0.0803 0.9525 -0.2938 -0.0671 0.2993 0.9518 0.9945 -0.0567 0.0879 -0.0225 5.0E-4 0.022 -3.016 0.065 2.951 -1.076 0.023 1.053 -1.006 0.022 0.984 20 C 13 0.3474 0.2242 0.9105 0.8041 -0.5708 -0.1662 0.4825 0.7899 -0.3786 -0.0124 -0.0059 0.0182 -1.663 -0.785 2.448 -0.593 -0.28 0.874 -0.555 -0.262 0.817 21 C 13 -0.398 0.2989 0.8673 0.8845 0.3758 0.2764 -0.2434 0.8772 -0.4139 -0.0156 -0.0097 0.0253 -2.098 -1.304 3.402 -0.749 -0.465 1.214 -0.7 -0.435 1.135 22 C 13 0.1659 0.9497 -0.2656 0.235 0.2235 0.946 0.9577 -0.2194 -0.1861 -0.0121 0.0044 0.0076 -1.621 0.597 1.024 -0.579 0.213 0.365 -0.541 0.199 0.342 23 C 13 -0.1602 0.9431 -0.2914 0.5232 0.3315 0.7851 0.837 -0.0267 -0.5465 -0.004 -8.0E-4 0.0048 -2.16 -0.412 2.572 -0.771 -0.147 0.918 -0.721 -0.137 0.858 24 H 1 0.3212 0.9058 -0.2764 0.1208 0.2503 0.9606 0.9393 -0.3419 -0.029 -0.0111 0.0024 0.0086 -1.484 0.327 1.157 -0.529 0.117 0.413 -0.495 0.109 0.386 25 C 13 -0.0697 0.997 0.0332 0.864 0.077 -0.4976 0.4987 0.006 0.8668 -0.0027 -8.0E-4 0.0036 -1.455 -0.446 1.901 -0.519 -0.159 0.678 -0.485 -0.149 0.634 26 H 1 0.1451 0.2384 0.9603 0.9666 -0.2414 -0.0862 0.2113 0.9407 -0.2655 -0.0109 -0.0085 0.0194 -1.468 -1.141 2.608 -0.524 -0.407 0.931 -0.49 -0.38 0.87 27 C 13 0.0559 0.9446 -0.3234 0.1862 0.3084 0.9329 0.9809 -0.1124 -0.1586 -0.0011 -8.0E-4 0.0019 -0.591 -0.406 0.997 -0.211 -0.145 0.356 -0.197 -0.136 0.333 28 H 1 0.2302 0.8572 -0.4607 -0.0682 0.4865 0.871 0.9707 -0.1691 0.1705 -0.001 -2.0E-4 0.0012 -0.548 -0.103 0.651 -0.195 -0.037 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1094.1481566 S2=0.757228 S2-1=0. S2A=0.750042 RMSD=5.357e-09 Dipole=0.1350722,1.6298459,-0.3724654 Quadrupole=4.4183109,8.6399929,-13.0583038,-2.0580276,1.5486946,8.9638791 PG=C01 [X(C15H20B1N2O5)] 0 0.1242391685 0.7865254584 -0.861665159 0 0.9719587696 -0.0256658177 -0.2728027251 0 2.2081117507 -0.554043668 0.7286458092 0 2.0366666628 0.2041884377 1.4930405463 0 1.6293602045 -1.8569252695 1.0806229344 0 3.3074894877 -0.2425872933 -0.1752208543 0 0.9922419595 -2.028387138 2.0963748528 0 3.6714784295 0.9106760524 -0.3904322567 0 3.8808629052 -1.2740696951 -0.77669159 0 1.7928633277 -2.8034438072 0.1535452576 0 1.1544419491 -4.0397107305 0.4126866803 0 1.390135292 -4.6893034877 -0.437825937 0 1.5241147374 -4.4882997424 1.3464349845 0 0.0658728756 -3.9065410454 0.4978183723 0 4.8977686362 -0.9793445785 -1.7183631205 0 5.2244685737 -1.943851391 -2.1220004772 0 4.5093204496 -0.3413934259 -2.5251005992 0 5.741283392 -0.4628788474 -1.2379522864 0 0.4832679918 0.8153293221 -2.0315909918 0 -1.3747384756 0.3070731084 -0.5749954153 0 -1.7751998878 -0.1450394693 0.7005986368 0 -2.3708259703 0.344737546 -1.5585579758 0 -3.081681974 -0.5260583673 0.9742378179 0 -1.0309728392 -0.2305553 1.4992667118 0 -3.6956174112 -0.0294365773 -1.307510287 0 -2.1073118741 0.6738829121 -2.5682025535 0 -4.057593969 -0.4677612758 -0.030743825 0 -3.3750450971 -0.8871824006 1.9619650886 0 -4.4268666137 0.0196306167 -2.115346204 0 -5.3064731944 -0.855088626 0.3222608324 0 -6.3159101858 -0.8438456403 -0.6454279149 0 -6.0843014894 -1.5152964435 -1.4914480372 0 -7.2304862936 -1.1983678007 -0.1536595495 0 -6.4972810384 0.171326323 -1.0421544699 0 0.4561049094 2.1795921811 -0.14557331 0 -0.4368550527 3.06066801 0.3373978624 0 1.5264654113 3.9250918147 0.7590351797 0 2.5336410146 2.1909127146 -0.088421532 0 0.1923449092 4.1515140333 0.8997754782 0 -1.4345812919 2.8797215779 0.2922125021 0 2.3806585967 4.5206335615 1.0651218704 0 -0.3480537788 4.9796416639 1.3465027954 0 1.6578690329 2.7146985044 0.1164128581