Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 96 97 488 (5D, 7F) def2SVP 141 141 C1[X(C20H22BN2O4)] C1[X(C20H22BN2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 343.03599999999983 0 2 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;41,45,34,36,35,39,40,37,38/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3C3C3OOO1O1CHHHCHHHH/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;s30;;s34;s34;s36;s35;s36;s35;s37;s41;s41;s41;s38;s45;s45;s45;s34;/rC:.6755,-1.7024,-.7967;-.6755,-1.7024,-.7967;1.3902,-2.4247,-1.178;-1.3902,-2.4247,-1.178;1.0742,-.5037,-.2242;-1.0742,-.5037,-.2242;0,.2444,.1385;2.4456,-.1399,-.0585;3.3243,-1.0581,.5154;2.8981,1.1042,-.4942;4.6726,-.731,.6439;2.9499,-2.0185,.8757;4.2447,1.4256,-.3515;2.1905,1.8155,-.9205;5.1344,.5108,.2117;5.3613,-1.4475,1.0959;4.6005,2.4025,-.6843;6.1897,.7693,.3195;-2.4456,-.1399,-.0585;-2.8981,1.1042,-.4942;-3.3243,-1.0581,.5154;-4.2447,1.4256,-.3515;-2.1905,1.8155,-.9205;-4.6726,-.731,.6439;-2.9499,-2.0185,.8757;-5.1344,.5108,.2117;-4.6005,2.4025,-.6843;-5.3613,-1.4475,1.0959;-6.1897,.7693,.3195;0,1.6798,.8517;-1.0217,1.7778,1.5208;1.0217,1.7778,1.5208;0,2.5271,-.0508;.457,4.0415,-1.4537;.1221,2.9447,-2.4815;-.8236,4.819,-1.097;-.7656,5.894,-.1558;1.156,2.0855,-2.9692;-1.9208,4.5115,-1.6309;-1.0583,2.8019,-2.8938;-1.9035,5.8339,.7082;-1.7296,6.4437,1.57;-2.7666,6.1915,.1866;-2.0658,4.8216,1.0144;.6029,1.1568,-3.9055;1.3691,.8267,-4.5754;.2024,.3156,-3.3793;-.1767,1.6334,-4.4623;1.429,4.2336,-1.0499; /usr/local/CompChem/Gaussian/g16/g16 Output=2Ph_BH2_2COOMe_add2.log chk=2Ph_BH2_2COOMe_add2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 12 1 1 14 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 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 0 0 1 1 2 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 15 19 19 20 20 21 21 22 22 24 24 26 30 30 30 33 34 34 34 35 35 36 36 37 38 41 41 41 45 45 45 2 3 5 4 6 7 8 7 19 30 9 10 11 12 13 14 15 16 15 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 33 34 35 36 49 38 40 37 39 41 45 42 43 44 46 47 48 1.351 1.0853 1.387 1.0853 1.387 1.3584 1.4284 1.3584 1.4284 1.6029 1.3945 1.3937 1.3933 1.092 1.3918 1.0901 1.3936 1.0918 1.3948 1.0916 1.0918 1.3937 1.3945 1.3918 1.0901 1.3933 1.092 1.3948 1.0916 1.3936 1.0918 1.0918 1.2252 1.2252 1.2379 2.1143 1.54 1.54 1.07 1.43 1.2584 1.43 1.2584 1.43 1.43 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 3 1 1 4 1 1 7 2 2 7 5 5 6 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 6 6 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 7 7 7 31 31 32 33 33 33 35 35 36 34 34 38 34 34 37 36 35 37 37 37 42 42 43 38 38 38 46 46 47 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 35 35 35 36 36 36 37 38 41 41 41 41 41 41 45 45 45 45 45 45 3 5 5 4 6 6 7 8 8 7 19 19 6 30 30 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 33 32 33 33 35 36 49 36 49 49 38 40 40 37 39 39 41 45 42 43 44 43 44 44 46 47 48 47 48 48 131.1883 106.7086 122.0636 131.1882 106.7086 122.0637 111.0265 122.9556 126.0178 111.0265 122.9556 126.0178 104.5285 127.7337 127.7336 119.0139 120.1816 120.7884 119.5494 119.9236 120.5185 119.2201 119.6062 121.1613 120.0791 119.6361 120.2803 120.471 119.3883 120.1406 119.8881 120.042 120.0689 120.1816 119.0139 120.7884 119.2201 119.6061 121.1613 119.5493 119.9237 120.5185 120.4711 119.3883 120.1406 120.0791 119.6361 120.2804 119.8881 120.069 120.0419 108.3364 108.3364 106.7717 112.9963 110.0881 110.088 83.4387 91.616 94.2745 109.4712 125.2644 125.2644 119.8865 120.2269 119.8865 119.8865 120.2269 119.8865 109.5 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A84 A85 30 30 33 33 34 34 10 10 -1 -2 170.2167 estimate D2E/DX2|estimate D2E/DX2 188.7767 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 3 5 5 2 2 3 3 1 1 4 4 1 1 8 8 1 1 7 7 2 2 19 19 2 2 7 7 5 5 5 6 6 6 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 6 6 21 21 6 6 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 7 7 7 31 31 31 32 32 32 33 33 36 36 49 49 33 33 35 35 49 49 34 40 34 39 36 36 36 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 34 34 34 35 35 36 36 37 37 37 38 38 38 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 19 19 19 19 30 30 30 30 30 30 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 38 38 37 37 41 41 41 45 45 45 4 6 4 6 7 8 7 8 7 19 7 19 6 30 6 30 9 10 9 10 5 30 5 30 20 21 20 21 31 32 33 31 32 33 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 35 36 49 35 36 49 35 36 49 38 40 38 40 38 40 37 39 37 39 37 39 45 45 41 41 42 43 44 46 47 48 0.0001 -177.6947 177.6948 0.0 0.2179 -179.6511 178.1709 -1.6982 -0.2179 179.6511 -178.1709 1.6981 -0.341 178.9517 179.5231 -1.1842 -48.9535 129.6005 131.1977 -50.2483 0.341 -178.9517 -179.5231 1.1842 -129.6006 48.9534 50.2482 -131.1978 -151.026 -28.1089 90.4326 28.1082 151.0253 -90.4333 177.9951 -3.058 -0.5498 178.397 -178.4936 2.7759 0.0345 -178.6961 0.5721 179.8019 -178.3683 0.8614 0.461 -179.5038 179.1712 -0.7936 -0.084 179.5483 -179.3087 0.3235 -0.438 179.9298 179.5266 -0.1056 178.4936 -2.7759 -0.0344 178.6961 -177.9952 3.058 0.5498 -178.3971 -0.4611 179.5039 -179.1712 0.7937 -0.5721 -179.8019 178.3684 -0.8614 0.4381 -179.9298 -179.5266 0.1055 0.084 -179.5482 179.3087 -0.3234 14.8688 124.0934 -110.5529 -107.6252 1.5994 126.9531 129.2865 -121.489 3.8648 -90.6049 89.3951 180.0 0.0 0.0 -180.0 96.3886 -83.6114 180.0 0.0 0.0 180.0 180.0 0.0 -138.7097 41.2903 163.9063 -76.0937 43.9063 154.9813 -85.0187 34.9813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 515 A 488 A 829 515 2444.1276713167 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 39 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00208 0.00316 0.00331 0.00381 0.00396 0.00689 0.00899 0.01406 0.01466 0.01515 0.01711 0.01888 0.01932 0.01962 0.02031 0.02151 0.02164 0.02165 0.02168 0.02170 0.02171 0.02173 0.02173 0.02175 0.02177 0.02178 0.02180 0.02185 0.02187 0.02194 0.02204 0.02414 0.02436 0.02459 0.03149 0.03688 0.04690 0.05038 0.05393 0.05541 0.06082 0.06949 0.07317 0.08500 0.10089 0.10144 0.10282 0.10531 0.10594 0.12362 0.15050 0.15753 0.15971 0.15991 0.15993 0.15995 0.15998 0.15999 0.16000 0.16001 0.16002 0.16007 0.16009 0.16026 0.16032 0.16052 0.16142 0.16188 0.16491 0.21018 0.21926 0.22001 0.22009 0.22025 0.22711 0.22873 0.22908 0.23281 0.23565 0.23792 0.24166 0.24622 0.24803 0.24896 0.25081 0.25436 0.25986 0.27125 0.28658 0.28716 0.30012 0.30805 0.34582 0.34586 0.34601 0.34602 0.34611 0.34611 0.34626 0.34638 0.34742 0.35093 0.35357 0.35359 0.37086 0.37143 0.37170 0.37223 0.37230 0.37243 0.37345 0.38518 0.40668 0.41008 0.41269 0.41533 0.42306 0.42363 0.42518 0.42745 0.43319 0.43960 0.44914 0.46228 0.46428 0.46569 0.46710 0.46832 0.46887 0.46920 0.47124 0.47553 0.47883 0.51787 0.53317 0.56038 0.72915 0.80672 0.89793 1.55816 -4.82480532e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 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0.000020 0.000004 0.001777 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.373593e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 15 19 19 20 20 21 21 22 22 24 24 26 30 30 30 33 34 34 34 35 35 36 36 37 38 41 41 41 45 45 45 2 3 5 4 6 7 8 7 19 30 9 10 11 12 13 14 15 16 15 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 33 34 35 36 49 38 40 37 39 41 45 42 43 44 46 47 48 1.3523 1.0853 1.3881 1.0851 1.381 1.3597 1.4282 1.3519 1.435 1.6002 1.3957 1.3937 1.3929 1.0919 1.3922 1.0885 1.3938 1.0918 1.3943 1.0917 1.0918 1.3897 1.3937 1.3944 1.0912 1.3917 1.0914 1.3936 1.0913 1.3963 1.0918 1.0923 1.2217 1.2244 1.2496 2.2191 1.4607 1.466 1.0895 1.3455 1.2094 1.3374 1.2082 1.416 1.4158 1.0954 1.1 1.1 1.0955 1.1 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 3 1 1 4 1 1 7 2 2 7 5 5 6 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 6 6 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 7 7 7 31 31 32 33 33 33 35 35 36 34 34 38 34 34 37 36 35 37 37 37 42 42 43 38 38 38 46 46 47 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 35 35 35 36 36 36 37 38 41 41 41 41 41 41 45 45 45 45 45 45 3 5 5 4 6 6 7 8 8 7 19 19 6 30 30 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 33 32 33 33 35 36 49 36 49 49 38 40 40 37 39 39 41 45 42 43 44 43 44 44 46 47 48 47 48 48 131.2097 106.6892 122.0817 131.4718 106.6899 121.8326 110.6272 122.9302 126.3922 111.2436 123.4292 125.3272 104.7419 128.7117 126.5267 118.7511 120.6488 120.5909 119.676 119.9146 120.4009 119.2821 119.8015 120.9163 120.0993 119.605 120.2911 120.5627 119.2543 120.1829 119.7847 120.0815 120.1329 119.2317 119.1755 121.5918 118.8282 119.7621 121.3746 119.1126 119.7088 121.1676 120.2994 118.9761 120.7182 119.9871 119.7638 120.2459 120.177 120.02 119.8021 109.571 109.934 105.7281 114.1389 108.7282 108.3865 93.3717 95.637 84.512 123.3365 118.3045 118.2059 110.3232 127.1692 122.4693 110.3827 126.2031 123.4045 116.0281 116.1407 106.2299 111.0317 110.4974 110.3018 110.0882 108.6831 106.2839 110.7964 110.8261 110.1427 110.374 108.4209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 30 33 34 10 -1 184.1892 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 5 5 2 2 3 3 1 1 4 4 1 1 8 8 1 1 7 7 2 2 19 19 2 2 7 7 5 5 5 6 6 6 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 6 6 21 21 6 6 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 7 7 7 31 31 31 32 32 32 33 33 36 36 49 49 33 33 35 35 49 49 34 40 34 39 36 36 36 35 35 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 34 34 34 35 35 36 36 37 37 37 38 38 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 19 19 19 19 30 30 30 30 30 30 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 38 38 37 37 41 41 41 45 45 4 6 4 6 7 8 7 8 7 19 7 19 6 30 6 30 9 10 9 10 5 30 5 30 20 21 20 21 31 32 33 31 32 33 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 35 36 49 35 36 49 35 36 49 38 40 38 40 38 40 37 39 37 39 37 39 45 45 41 41 42 43 44 46 47 0.2995 -178.8251 178.6841 -0.4405 -0.1173 177.4523 178.4485 -3.982 0.8716 -179.1729 -178.3564 1.5992 0.6301 -177.8183 -176.8356 4.716 -45.5926 133.3065 131.5814 -49.5195 -0.9193 177.5741 179.1262 -2.3805 -87.6717 91.9567 92.2776 -88.094 -159.9902 -33.7892 83.0002 21.8772 148.0782 -95.1325 178.1799 -2.8726 -0.7198 178.2277 -178.6026 1.2491 0.2761 -179.8721 0.615 179.8309 -178.3273 0.8886 0.2733 -179.788 -179.5768 0.3619 -0.073 179.5901 -179.2835 0.3796 -0.3752 179.9619 179.6867 0.0238 -179.7394 -1.8639 0.6414 178.517 -179.7843 1.4086 -0.165 -178.972 -0.707 178.389 -178.547 0.5491 -0.2495 -179.6039 178.5395 -0.8148 0.3069 179.9486 -178.7733 0.8684 0.1787 -179.4638 179.5299 -0.1126 -13.5493 109.7181 -131.7777 -124.7814 -1.514 116.9903 102.445 -134.2876 -15.7833 -91.2733 86.4981 169.7212 -12.5073 -5.6944 172.0771 70.4025 -110.7063 168.1995 -12.9093 -16.3806 162.5105 176.6908 -1.2043 -175.8493 5.2225 179.1689 -60.8917 59.7809 -175.4934 -55.8436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410974882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.03599999999983 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8.013138 6.382226 8.608321 8.713690 8.730264 9.689890 1.394456 2.424155 0.000000 5.847291 4.766750 6.874602 4.863737 5.659460 3.713501 4.433135 6.877282 8.013137 7.151383 9.228231 8.070337 8.489375 6.472047 9.440363 10.130345 8.905168 10.476464 2.402770 1.391781 2.786957 0.000000 4.539300 3.832316 5.555853 4.322778 4.064760 2.666405 2.896224 5.104942 6.382225 5.155673 7.485623 6.659583 6.472046 4.380995 7.525797 8.470081 6.820382 8.535741 2.152178 1.090093 3.406598 2.166905 0.000000 5.623275 4.358444 6.553335 4.118521 5.816512 3.708575 4.800033 7.177211 8.004695 7.872639 9.345263 7.734009 9.228233 7.485625 9.894736 10.069590 9.877922 10.970208 2.408792 2.795067 1.393329 2.413466 3.884973 0.000000 4.005055 2.840758 4.818702 2.610675 4.438286 2.650003 3.790284 5.789119 6.357582 6.769559 7.734009 5.899871 8.070339 6.659584 8.496702 8.333693 8.887482 9.571490 2.157804 3.410381 1.091977 3.878677 4.301482 2.163111 0.000000 6.298376 5.079056 7.288263 4.956534 6.306028 4.207576 5.141783 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6.546792 7.353672 5.957672 5.287570 7.181198 6.202175 5.261323 4.753092 5.895464 4.588227 4.316913 5.683960 3.226436 2.017953 6.596111 3.705761 6.192393 1.095436 0.000000 8.379771 7.778819 9.335661 8.194364 7.715138 6.651524 6.596865 8.426976 9.793145 7.969664 10.648654 10.282289 9.004680 6.948547 10.296923 11.707757 8.910127 11.133610 5.971470 5.012560 6.632037 4.757186 4.785620 6.442366 7.505756 5.550158 4.281503 7.218058 5.749235 5.747045 5.311794 6.631670 4.956393 4.019268 5.197636 2.654563 2.081621 6.265989 2.621457 5.501052 1.100018 1.801723 0.000000 7.414833 6.737168 8.447907 7.182959 6.720534 5.480466 5.462189 7.524869 8.819714 7.265668 9.759476 9.203390 8.383308 6.359069 9.567402 10.770410 8.452851 10.460885 4.667655 3.954061 5.101902 3.665532 4.069220 4.886418 5.916983 4.190398 3.548517 5.594958 4.478877 4.541328 3.841854 5.448040 4.073355 3.961306 5.051333 2.638602 2.075059 6.198059 2.662291 5.231063 1.099982 1.799352 1.787515 0.000000 3.952756 4.565879 4.049538 5.214249 3.743253 4.729792 4.279317 3.793569 4.796162 3.462296 5.394830 5.407663 4.261785 3.083498 5.168162 6.330603 4.527398 5.981015 5.756621 5.699369 7.060242 6.987271 4.842086 8.130525 7.358754 8.098091 7.244687 9.135725 9.087994 4.950727 5.948919 5.396336 4.325469 3.619567 2.343769 4.903506 5.919327 1.415799 5.288028 2.630577 7.196068 7.928602 7.505024 7.371719 0.000000 4.552511 5.373795 4.481456 6.075252 4.245346 5.571180 4.952275 3.921871 4.746088 3.392362 5.065444 5.473079 3.836944 3.194044 4.666619 5.957089 3.988559 5.340160 6.687138 6.721059 7.942194 8.021158 5.896258 9.064446 8.150472 9.098274 8.298101 10.041415 10.099703 5.524629 6.617687 5.757273 4.907702 4.317184 3.234178 5.702595 6.592790 2.018542 6.214894 3.696979 7.934469 8.578703 8.278167 8.185388 1.095535 0.000000 2.889381 3.602175 2.953057 4.275202 2.855448 3.942104 3.571076 3.066977 4.002998 3.132274 4.791825 4.477538 4.098053 2.977041 4.834599 5.689448 4.618010 5.752043 5.103785 5.250718 6.349625 6.606415 4.521257 7.504838 6.555206 7.614121 7.003140 8.472576 8.648197 4.529896 5.523162 4.980499 4.171139 3.956544 2.622495 5.136293 6.173128 2.078563 5.441734 2.580059 7.385237 8.140980 7.777853 7.402900 1.100015 1.800058 0.000000 4.503956 4.931016 4.543087 5.383415 4.547412 5.210556 5.004609 4.780098 5.735009 4.552077 6.378184 6.240913 5.348595 4.137480 6.210522 7.264656 5.582428 6.997853 6.103366 5.854783 7.459308 7.070630 4.899142 8.440641 7.859601 8.270982 7.202553 9.482191 9.215503 5.755020 6.646631 6.333303 5.087896 4.028297 2.684666 5.152675 6.286625 2.078897 5.334033 2.681411 7.485571 8.300509 7.644209 7.670732 1.099977 1.802561 1.784568 0.000000 5.775727 5.895779 6.484661 6.703877 4.824297 5.060734 4.309005 4.962811 6.321811 4.087470 6.881647 7.093300 4.916666 2.999783 6.283787 7.973382 4.707802 7.037251 5.432173 5.103088 6.524783 5.972248 4.454618 7.224743 7.009543 6.979990 6.078515 8.161415 7.776283 3.621872 4.244110 4.124609 2.376769 1.089454 2.197677 2.201348 2.484051 2.465668 3.304347 3.318627 3.898618 4.354922 4.381745 4.418535 3.877554 4.325150 4.338323 4.430457 0.000000 C20H22BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.03599999999983 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;41,45,34,36,35,39,40,37,38/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3C3C3OOO1O1CHHHCHHHH/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;s30;;s34;s34;s36;s35;s36;s35;s37;s41;s41;s41;s38;s45;s45;s45;s34;/rC:-1.6238,-1.9637,1.3006;-.3231,-2.3041,1.4456;-2.4908,-2.1727,1.919;.1888,-2.876,2.2126;-1.7092,-1.1985,.1456;.3532,-1.751,.3761;-.4839,-1.0564,-.4266;-2.9457,-.6977,-.3643;-4.0432,-1.5578,-.4279;-3.0614,.6308,-.7694;-5.2685,-1.0795,-.8862;-3.9329,-2.6038,-.1351;-4.2881,1.0965,-1.2346;-2.1966,1.2897,-.7163;-5.3933,.2483,-1.2912;-6.1255,-1.7539,-.938;-4.3773,2.1363,-1.555;-6.3522,.6211,-1.6567;1.7643,-1.9073,.1668;2.6419,-1.0065,.7581;2.2217,-2.9639,-.6185;4.011,-1.1631,.5446;2.2501,-.1758,1.3473;3.5906,-3.1169,-.8169;1.5043,-3.6434,-1.0821;4.485,-2.2151,-.2367;4.7007,-.4416,.9859;3.9603,-3.9371,-1.4356;5.5583,-2.3329,-.4016;-.08,-.2265,-1.7338;.9866,-.6371,-2.1658;-.9948,-.2573,-2.547;.0692,.9542,-1.3528;.684,2.5566,.0538;.0054,1.9385,1.1901;2.1225,2.423,-.1955;2.426,2.8657,-1.4204;-1.2519,2.4062,1.2944;2.9449,1.998,.581;.4477,1.0938,1.9341;3.7747,2.7074,-1.8218;3.8395,3.1042,-2.8408;4.4528,3.2586,-1.1537;4.0573,1.6444,-1.8117;-2.0479,1.833,2.3153;-3.0485,2.2648,2.2035;-2.0932,.7392,2.2076;-1.6383,2.0678,3.3088;.1064,3.2085,-.6006; 0.2765808 0.1462040 0.1168725 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= 508 508 508 508 508 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 511 511 511 512 MxSgAt= 49 MxSgA2= 49. 1 0.7626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H H C C C O O O O C H H H C H H H H 13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.00011 -0.00001 -0.00005 -0.00004 0.00323 0.00405 -0.00118 -0.00053 0.00020 -0.00006 -0.00010 -0.00002 -0.00011 -0.00000 0.00012 0.00001 0.00000 -0.00001 -0.00050 0.00184 0.00056 -0.00026 0.00001 -0.00016 -0.00001 0.00021 0.00003 0.00001 -0.00000 0.02932 0.00001 -0.00082 0.01396 0.17090 -0.05545 -0.06024 -0.00763 -0.00658 0.04632 0.03430 -0.00249 -0.00010 0.00003 0.00057 -0.00095 0.00010 0.00082 0.00024 -0.01134 0.12411 -0.01093 -0.22284 -0.16115 1.04477 1.30988 -1.33137 -0.59845 0.22984 -0.06482 -0.10939 -0.07001 -0.12708 -0.00269 0.13447 0.04280 0.01935 -0.05006 -0.56272 2.06583 0.63234 -0.29461 0.02255 -0.17860 -0.04002 0.23960 0.13704 0.06164 -0.01955 42.05310 0.02333 -3.67540 62.39085 192.12950 -62.33932 -67.71616 4.62676 3.99049 -28.07609 -20.79463 -2.80057 -0.42608 0.15411 2.55813 -1.06727 0.44182 3.68462 1.08351 -50.67831 0.04429 -0.00390 -0.07951 -0.05750 0.37280 0.46740 -0.47507 -0.21354 0.08201 -0.02313 -0.03903 -0.02498 -0.04535 -0.00096 0.04798 0.01527 0.00691 -0.01786 -0.20079 0.73714 0.22563 -0.10513 0.00805 -0.06373 -0.01428 0.08550 0.04890 0.02200 -0.00697 15.00559 0.00832 -1.31147 22.26261 68.55658 -22.24422 -24.16281 1.65094 1.42391 -10.01825 -7.42004 -0.99931 -0.15204 0.05499 0.91280 -0.38083 0.15765 1.31477 0.38662 -18.08328 0.04140 -0.00365 -0.07433 -0.05375 0.34850 0.43693 -0.44410 -0.19962 0.07667 -0.02162 -0.03649 -0.02335 -0.04239 -0.00090 0.04485 0.01428 0.00646 -0.01670 -0.18770 0.68909 0.21093 -0.09827 0.00752 -0.05957 -0.01335 0.07992 0.04571 0.02056 -0.00652 14.02740 0.00778 -1.22598 20.81135 64.08750 -20.79416 -22.58768 1.54332 1.33108 -9.36518 -6.93634 -0.93417 -0.14213 0.05140 0.85330 -0.35600 0.14738 1.22906 0.36142 -16.90446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -0.002027 -0.002195 0.000157 -0.000626 -0.010607 -0.012188 0.000813 0.001488 0.000641 0.002245 0.000791 0.000304 0.002137 0.005700 0.000667 0.000396 0.002332 0.000745 -0.000300 -0.002496 -0.000861 0.000738 -0.001478 0.000158 -0.000416 -0.000300 0.000967 -0.000075 0.000246 -0.029404 0.000608 0.000048 -0.022146 -0.445068 0.014492 0.040963 -0.000364 -0.021201 -0.271658 -0.205214 -0.001751 -0.000143 0.001292 0.000625 -0.000899 -0.000168 -0.000956 -0.001233 0.021031 0.000231 0.000676 0.000320 0.001049 0.000464 -0.000230 -0.000337 0.000492 -0.000343 -0.000881 -0.000001 0.000188 -0.000700 -0.001244 -0.000799 -0.000112 -0.001161 -0.000379 0.002523 0.005566 0.001326 0.000954 0.004530 0.000801 0.000943 0.000076 0.000302 0.000382 0.000155 0.029898 -0.000092 -0.001176 0.027908 0.425492 -0.022211 -0.034397 0.002764 0.019251 0.258861 0.173054 0.000234 -0.000958 -0.001527 -0.002660 0.000209 -0.000758 0.000880 -0.001761 -0.004046 0.001796 0.001519 -0.000477 -0.000423 0.010142 0.012418 -0.000476 -0.001980 -0.000298 -0.001364 -0.000790 -0.000491 -0.001437 -0.004456 0.000133 -0.000284 -0.001171 -0.000365 -0.002223 -0.003070 -0.000466 -0.001692 -0.003052 -0.000959 -0.000527 0.000225 -0.001269 -0.000307 -0.000401 -0.000494 -0.000516 0.001128 -0.005762 0.019576 0.007719 -0.006566 -0.002400 0.001951 0.012797 0.032160 0.001517 0.001101 0.000234 0.002034 0.000690 0.000926 0.000076 0.002994 -0.016985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 0.001386 0.000394 0.000879 -0.000048 0.003003 0.002557 0.000320 0.001576 0.001028 0.001812 0.000456 0.000703 0.000635 0.005060 0.000385 0.000315 0.000046 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0.000184 0.000240 0.000107 0.000105 0.046329 0.005637 0.003111 0.030956 0.636919 -0.033259 -0.046414 0.010823 0.024284 0.388654 0.302643 0.000221 -0.000851 -0.001144 0.000067 -0.000362 -0.001136 -0.001954 -0.002495 0.003385 0.8846 -0.462 0.0639 0.3964 0.6726 -0.6249 0.2457 0.5781 0.7781 -0.0027 -8.0E-4 0.0035 -0.362 -0.108 0.47 -0.129 -0.039 0.168 -0.121 -0.036 0.157 1 C 13 0.9813 -0.1724 0.0851 0.1888 0.7798 -0.5969 0.0365 0.6019 0.7978 -0.0023 -3.0E-4 0.0026 -0.305 -0.043 0.348 -0.109 -0.015 0.124 -0.102 -0.014 0.116 2 C 13 0.6827 -0.4317 0.5895 -0.3088 0.5607 0.7683 0.6622 0.7066 -0.2495 -7.0E-4 -5.0E-4 0.0012 -0.384 -0.275 0.659 -0.137 -0.098 0.235 -0.128 -0.092 0.22 3 H 1 0.8228 -0.1318 -0.5528 0.5668 0.2603 0.7816 -0.0409 0.9565 -0.2889 -7.0E-4 -5.0E-4 0.0012 -0.365 -0.274 0.639 -0.13 -0.098 0.228 -0.122 -0.091 0.213 4 H 1 0.8107 -0.5139 0.2805 0.5783 0.6284 -0.5202 0.0911 0.5839 0.8067 -0.012 -0.0086 0.0206 -0.464 -0.33 0.795 -0.166 -0.118 0.284 -0.155 -0.11 0.265 5 N 14 0.9908 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0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 open 1 1 1 -1209.32316317027 -1209.32316381845 -0.000000648176 -1209.32316386248 -0.000000044029 -1209.32316386418 -0.000000001706 -1209.32316386531 -0.000000001132 -1209.32316386546 -0.000000000149 -1209.32316386546 0.000000000006 -1209.32316387 7 0.7585 1.197095661964e+03 -7.807327833209e+03 2.903052217087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572320752 LenY= 1572055012 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. 0.7585 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H H C C C O O O O C H H H C H H H H 13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.00007 -0.00014 -0.00004 -0.00002 0.00192 0.00332 -0.00422 -0.00033 0.00019 -0.00018 -0.00008 -0.00001 -0.00010 0.00002 0.00009 0.00001 0.00001 -0.00001 -0.00038 0.00013 0.00038 0.00012 0.00007 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.02012 -0.00027 0.00062 0.01339 0.15664 -0.04933 -0.04908 -0.00039 0.00242 0.03820 0.03871 -0.00125 0.00004 0.00076 0.00094 -0.00171 0.00003 0.00091 0.00101 -0.01132 0.07937 -0.15380 -0.17593 -0.09389 0.61971 1.07429 -4.74905 -0.37481 0.20861 -0.19947 -0.09380 -0.05501 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1.28706 1.30069 1.30395 1.31043 1.31660 1.32046 1.32358 1.32938 1.33740 1.34477 1.34756 1.35476 1.36056 1.36650 1.37225 1.37618 1.38178 1.38971 1.39734 1.40926 1.41419 1.43395 1.44399 1.46034 1.46934 1.47421 1.51222 1.53374 1.56307 1.57282 1.58499 1.59496 1.60048 1.60541 1.62007 1.62709 1.63736 1.65824 1.66160 1.67584 1.67620 1.68988 1.69376 1.70006 1.72803 1.73631 1.74923 1.75528 1.76362 1.77612 1.78209 1.79034 1.79450 1.79882 1.81058 1.81714 1.81964 1.82569 1.83031 1.83463 1.83655 1.84271 1.85093 1.85430 1.85816 1.86003 1.86540 1.86983 1.87313 1.87770 1.88211 1.88413 1.88901 1.89392 1.89856 1.91519 1.92393 1.92797 1.93874 1.94259 1.94584 1.96446 1.97236 1.98572 1.99014 1.99391 1.99640 2.00191 2.01042 2.01560 2.02432 2.02723 2.03282 2.04534 2.05481 2.06029 2.06491 2.07309 2.07599 2.07830 2.08146 2.08745 2.10622 2.12189 2.12305 2.14484 2.15908 2.16131 2.19198 2.19760 2.21311 2.22356 2.23489 2.23827 2.24331 2.25010 2.25901 2.27048 2.27303 2.28416 2.30634 2.31549 2.32024 2.32639 2.34560 2.36561 2.37125 2.37369 2.38085 2.38779 2.39213 2.39871 2.40390 2.40907 2.41581 2.42245 2.42783 2.43258 2.43693 2.44161 2.45058 2.46689 2.48395 2.49077 2.50012 2.54596 2.55060 2.59568 2.62626 2.62795 2.64130 2.65835 2.67259 2.68527 2.69005 2.70008 2.70679 2.71673 2.72474 2.72687 2.73296 2.73830 2.74727 2.74941 2.75904 2.76057 2.78707 2.79512 2.80039 2.80876 2.81249 2.82417 2.83249 2.84727 2.85690 2.87968 2.90263 2.91530 2.92824 2.95012 2.96153 2.96312 2.97252 2.98005 2.98599 2.98729 2.99087 3.00468 3.02827 3.03229 3.04172 3.07496 3.08512 3.11113 3.13203 3.16207 3.16577 3.17338 3.22368 3.23328 3.25878 3.30441 3.31048 3.32731 3.34212 3.35046 3.42694 3.47075 3.52337 3.56837 3.57710 3.69040 3.73076 3.75452 3.76463 3.79142 3.84018 2-A. -1.17789831e+00 -6.42531752e-01 9.46833779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9939 -1.6332 2.4066 4.1740 -130.2718 -141.7549 -163.9547 0.3650 -10.6866 -5.6848 15.0553 3.5722 -18.6275 0.3650 -10.6866 -5.6848 -7.8329 25.9869 57.4915 5.1715 5.1133 -38.8127 1.2317 17.5129 -1.7100 -1.6743 -7109.0480 -3475.9948 -1495.9658 93.5621 -22.1589 77.6867 12.9953 -120.5202 -29.4183 -1755.7655 -1540.5983 -779.8199 -53.0609 -98.5815 12.2195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1209.3231639 0.758521 0. 0.75006 9.813E-9 5.454E-6 7.1043035,6.1970651,-13.3013686,-4.5689709,-9.3762942,1.2013663 C01 [X(C20H22B1N2O4)] 0.7400983 -1.2612121 -0.7472511 0.000001365 0.000011979 -0.000002440 -0.000000828 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Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 141 C1[X(C20H22BN2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.03599999999983 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;41,45,34,36,35,39,40,37,38/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3C3C3OOO1O1CHHHCHHHH/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;s30;;s34;s34;s36;s35;s36;s35;s37;s41;s41;s41;s38;s45;s45;s45;s34;/rC:.4835,-1.4053,-1.2803;-.8629,-1.3134,-1.1952;1.12,-2.0748,-1.8501;-1.6536,-1.8855,-1.6695;1.0033,-.3976,-.4795;-1.1356,-.2633,-.3407;.0026,.3191,.0985;2.4048,-.2129,-.2757;3.1956,-1.3289,.0022;2.9762,1.0543,-.3752;4.5703,-1.1762,.1667;2.7325,-2.3121,.1065;4.35,1.1975,-.2;2.3471,1.9161,-.5904;5.1502,.0872,.0667;5.1875,-2.0495,.3867;4.7966,2.1908,-.2746;6.2269,.2075,.2022;-2.4655,.1389,.0183;-3.1373,1.0542,-.7831;-3.055,-.4041,1.1584;-4.427,1.4433,-.4234;-2.6383,1.4789,-1.6557;-4.3465,-.0165,1.5029;-2.493,-1.1078,1.775;-5.0316,.9087,.7128;-4.9467,2.1819,-1.0361;-4.8161,-.4303,2.3975;-6.0418,1.2174,.9908;.1107,1.5965,1.0562;-.9283,1.7249,1.686;1.1125,1.5107,1.755;.2433,2.5794,.2961;-.1305,3.7785,-1.5334;.1128,2.6493,-2.4274;-1.472,4.2225,-1.1429;-1.398,5.0964,-.1332;1.4089,2.6083,-2.7864;-2.5129,3.8831,-1.6539;-.6878,1.8182,-2.7894;-2.6339,5.5349,.4009;-2.3878,6.2239,1.2163;-3.2347,6.0483,-.3643;-3.2106,4.682,.788;1.7971,1.5149,-3.5978;2.8825,1.5954,-3.7228;1.5411,.5602,-3.1152;1.2949,1.5558,-4.5756;.7241,4.3648,-1.1973; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 12 1 1 14 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 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 0 0 1 1 2 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 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 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2Ph_BH2_2COOMe_add2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 15 19 19 20 20 21 21 22 22 24 24 26 30 30 30 33 34 34 34 35 35 36 36 37 38 41 41 41 45 45 45 2 3 5 4 6 7 8 7 19 30 9 10 11 12 13 14 15 16 15 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 33 34 35 36 49 38 40 37 39 41 45 42 43 44 46 47 48 1.3523 1.0853 1.3881 1.0851 1.381 1.3597 1.4282 1.3519 1.435 1.6002 1.3957 1.3937 1.3929 1.0919 1.3922 1.0885 1.3938 1.0918 1.3943 1.0917 1.0918 1.3897 1.3937 1.3944 1.0912 1.3917 1.0914 1.3936 1.0913 1.3963 1.0918 1.0923 1.2217 1.2244 1.2496 2.2191 1.4607 1.466 1.0895 1.3455 1.2094 1.3374 1.2082 1.416 1.4158 1.0954 1.1 1.1 1.0955 1.1 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 3 1 1 4 1 1 7 2 2 7 5 5 6 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 6 6 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 7 7 7 31 31 32 33 33 33 35 35 36 34 34 38 34 34 37 36 35 37 37 37 42 42 43 38 38 38 46 46 47 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 35 35 35 36 36 36 37 38 41 41 41 41 41 41 45 45 45 45 45 45 3 5 5 4 6 6 7 8 8 7 19 19 6 30 30 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 33 32 33 33 35 36 49 36 49 49 38 40 40 37 39 39 41 45 42 43 44 43 44 44 46 47 48 47 48 48 131.2097 106.6892 122.0817 131.4718 106.6899 121.8326 110.6272 122.9302 126.3922 111.2436 123.4292 125.3272 104.7419 128.7117 126.5267 118.7511 120.6488 120.5909 119.676 119.9146 120.4009 119.2821 119.8015 120.9163 120.0993 119.605 120.2911 120.5627 119.2543 120.1829 119.7847 120.0815 120.1329 119.2317 119.1755 121.5918 118.8282 119.7621 121.3746 119.1126 119.7088 121.1676 120.2994 118.9761 120.7182 119.9871 119.7638 120.2459 120.177 120.02 119.8021 109.571 109.934 105.7281 114.1389 108.7282 108.3865 93.3717 95.637 84.512 123.3365 118.3045 118.2059 110.3232 127.1692 122.4693 110.3827 126.2031 123.4045 116.0281 116.1407 106.2299 111.0317 110.4974 110.3018 110.0882 108.6831 106.2839 110.7964 110.8261 110.1427 110.374 108.4209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 30 30 33 33 34 34 10 10 -1 -2 184.1892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 155.1982 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 3 5 5 2 2 3 3 1 1 4 4 1 1 8 8 1 1 7 7 2 2 19 19 2 2 7 7 5 5 5 6 6 6 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 6 6 21 21 6 6 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 7 7 7 31 31 31 32 32 32 33 33 36 36 49 49 33 33 35 35 49 49 34 40 34 39 36 36 36 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 34 34 34 35 35 36 36 37 37 37 38 38 38 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 19 19 19 19 30 30 30 30 30 30 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 38 38 37 37 41 41 41 45 45 45 4 6 4 6 7 8 7 8 7 19 7 19 6 30 6 30 9 10 9 10 5 30 5 30 20 21 20 21 31 32 33 31 32 33 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 35 36 49 35 36 49 35 36 49 38 40 38 40 38 40 37 39 37 39 37 39 45 45 41 41 42 43 44 46 47 48 0.2995 -178.8251 178.6841 -0.4405 -0.1173 177.4523 178.4485 -3.982 0.8716 -179.1729 -178.3564 1.5992 0.6301 -177.8183 -176.8356 4.716 -45.5926 133.3065 131.5814 -49.5195 -0.9193 177.5741 179.1262 -2.3805 -87.6717 91.9567 92.2776 -88.094 -159.9902 -33.7892 83.0002 21.8772 148.0782 -95.1325 178.1799 -2.8726 -0.7198 178.2277 -178.6026 1.2491 0.2761 -179.8721 0.615 179.8309 -178.3273 0.8886 0.2733 -179.788 -179.5768 0.3619 -0.073 179.5901 -179.2835 0.3796 -0.3752 179.9619 179.6867 0.0238 -179.7394 -1.8639 0.6414 178.517 -179.7843 1.4086 -0.165 -178.972 -0.707 178.389 -178.547 0.5491 -0.2495 -179.6039 178.5395 -0.8148 0.3069 179.9486 -178.7733 0.8684 0.1787 -179.4638 179.5299 -0.1126 -13.5493 109.7181 -131.7777 -124.7814 -1.514 116.9903 102.445 -134.2876 -15.7833 -91.2733 86.4981 169.7212 -12.5073 -5.6944 172.0771 70.4025 -110.7063 168.1995 -12.9093 -16.3806 162.5105 176.6908 -1.2043 -175.8493 5.2225 179.1689 -60.8917 59.7809 -175.4934 -55.8436 64.5616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00102 0.00207 0.00251 0.00299 0.00357 0.00385 0.00499 0.00702 0.00742 0.00931 0.01025 0.01211 0.01332 0.01390 0.01635 0.01818 0.01822 0.01868 0.01875 0.01911 0.01976 0.02052 0.02125 0.02244 0.02443 0.02519 0.02542 0.02629 0.02647 0.02794 0.02810 0.02960 0.03030 0.03046 0.03056 0.03068 0.03152 0.03498 0.03803 0.04332 0.04854 0.04962 0.05038 0.05498 0.05616 0.07598 0.08181 0.08227 0.08356 0.08419 0.08986 0.10066 0.10457 0.10934 0.11046 0.11239 0.11360 0.11498 0.11917 0.11977 0.12230 0.12243 0.12496 0.12764 0.13270 0.13414 0.15370 0.17540 0.18382 0.18652 0.18800 0.18992 0.19007 0.19065 0.19139 0.19177 0.19184 0.19594 0.19667 0.20057 0.20576 0.21522 0.22209 0.22288 0.22857 0.23425 0.24229 0.25531 0.25856 0.26143 0.28027 0.28563 0.29448 0.30629 0.33027 0.34451 0.34455 0.34476 0.34512 0.35632 0.35659 0.36019 0.36310 0.36440 0.36477 0.36490 0.36570 0.36650 0.36683 0.36758 0.37126 0.37348 0.37424 0.37888 0.38362 0.38475 0.38540 0.39922 0.40191 0.40716 0.41374 0.43137 0.43578 0.43705 0.44818 0.45807 0.46671 0.47407 0.49207 0.49720 0.49865 0.50165 0.50371 0.50594 0.53667 0.53766 0.58501 0.61546 0.89314 0.90677 1.02109 Angle between quadratic step and forces= 70.49 degrees. 1 2 0.00063357 0.00000034 0.00000030 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.55540 2.05096 2.62316 2.05051 2.60975 2.56955 2.69898 2.55467 2.71180 3.02393 2.63754 2.63365 2.63220 2.06331 2.63095 2.05693 2.63386 2.06315 2.63492 2.06294 2.06323 2.62612 2.63368 2.63501 2.06211 2.62987 2.06253 2.63347 2.06227 2.63863 2.06324 2.06414 2.30876 2.31381 2.36135 4.19356 2.76038 2.77040 2.05877 2.54255 2.28548 2.52733 2.28324 2.67587 2.67547 2.07007 2.07873 2.07867 2.07026 2.07873 2.07866 2.29004 1.86208 2.13073 2.29462 1.86209 2.12638 1.93081 2.14554 2.20596 1.94157 2.15425 2.18737 1.82809 2.24644 2.20831 2.07260 2.10572 2.10471 2.08874 2.09291 2.10139 2.08187 2.09093 2.11039 2.09613 2.08750 2.09948 2.10422 2.08138 2.09759 2.09064 2.09582 2.09672 2.08099 2.08000 2.12218 2.07394 2.09024 2.11839 2.07891 2.08931 2.11477 2.09962 2.07652 2.10693 2.09417 2.09027 2.09869 2.09748 2.09474 2.09094 1.91238 1.91871 1.84530 1.99210 1.89767 1.89170 1.62964 1.66918 1.47501 2.15263 2.06480 2.06308 1.92550 2.21952 2.13749 1.92654 2.20266 2.15382 2.02507 2.02704 1.85406 1.93787 1.92854 1.92513 1.92140 1.89688 1.85500 1.93376 1.93428 1.92235 1.92639 1.89230 3.21471 2.70872 0.00523 -3.12109 3.11863 -0.00769 -0.00205 3.09713 3.11451 -0.06950 0.01521 -3.12716 -3.11291 0.02791 0.01100 -3.10352 -3.08636 0.08231 -0.79574 2.32664 2.29653 -0.86428 -0.01604 3.09925 3.12634 -0.04155 -1.53016 1.60495 1.61055 -1.53753 -2.79236 -0.58973 1.44863 0.38183 2.58445 -1.66037 3.10983 -0.05014 -0.01256 3.11066 -3.11720 0.02180 0.00482 -3.13936 0.01073 3.13864 -3.11240 0.01551 0.00477 -3.13789 -3.13421 0.00632 -0.00127 3.13444 -3.12909 0.00663 -0.00655 3.14093 3.13612 0.00042 -3.13705 -0.03253 0.01120 3.11571 -3.13783 0.02459 -0.00288 -3.12365 -0.01234 3.11348 -3.11623 0.00958 -0.00436 -3.13468 3.11610 -0.01422 0.00536 3.14070 -3.12018 0.01516 0.00312 -3.13223 3.13339 -0.00196 -0.23648 1.91494 -2.29995 -2.17785 -0.02642 2.04187 1.78800 -2.34376 -0.27547 -1.59302 1.50968 2.96219 -0.21829 -0.09939 3.00331 1.22876 -1.93219 2.93564 -0.22531 -0.28590 2.83634 3.08384 -0.02102 -3.06915 0.09115 3.12709 -1.06276 1.04337 -3.06294 -0.97466 1.12681 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;41,45,34,36,35,39,40,37,38/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3C3C3OOO1O1CHHHCHHHH/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;s30;;s34;s34;s36;s35;s36;s35;s37;s41;s41;s41;s38;s45;s45;s45;s34;/rC:-1.6238,-1.9637,1.3006;-.3231,-2.3041,1.4456;-2.4908,-2.1727,1.919;.1888,-2.876,2.2126;-1.7092,-1.1985,.1456;.3532,-1.751,.3761;-.4839,-1.0564,-.4266;-2.9457,-.6977,-.3643;-4.0432,-1.5578,-.4279;-3.0614,.6308,-.7694;-5.2685,-1.0795,-.8862;-3.9329,-2.6038,-.1351;-4.2881,1.0965,-1.2346;-2.1966,1.2897,-.7163;-5.3933,.2483,-1.2912;-6.1255,-1.7539,-.938;-4.3773,2.1363,-1.555;-6.3522,.6211,-1.6567;1.7643,-1.9073,.1668;2.6419,-1.0065,.7581;2.2217,-2.9639,-.6185;4.011,-1.1631,.5446;2.2501,-.1758,1.3473;3.5906,-3.1169,-.8169;1.5043,-3.6434,-1.0821;4.485,-2.2151,-.2367;4.7007,-.4416,.9859;3.9603,-3.9371,-1.4356;5.5583,-2.3329,-.4016;-.08,-.2265,-1.7338;.9866,-.6371,-2.1658;-.9948,-.2573,-2.547;.0692,.9542,-1.3528;.684,2.5566,.0538;.0054,1.9385,1.1901;2.1225,2.423,-.1955;2.426,2.8657,-1.4204;-1.2519,2.4062,1.2944;2.9449,1.998,.581;.4477,1.0938,1.9341;3.7747,2.7074,-1.8218;3.8395,3.1042,-2.8408;4.4528,3.2586,-1.1537;4.0573,1.6444,-1.8117;-2.0479,1.833,2.3153;-3.0485,2.2648,2.2035;-2.0932,.7392,2.2076;-1.6383,2.0678,3.3088;.1064,3.2085,-.6006; 0.2765808 0.1462040 0.1168725 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 511 511 512 512 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1209.32316386551 -1209.32316387 1 0.7585 1.197095662187e+03 -7.807327836292e+03 2.903052219947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572320752 LenY= 1572055012 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. 0.7585 Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 14869 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.56D-14 1.00D-09 XBig12= 2.94D+02 4.03D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 7.56D-14 1.00D-09 XBig12= 3.01D+01 8.55D-01. 147 vectors produced by pass 2 Test12= 7.56D-14 1.00D-09 XBig12= 7.68D-01 1.69D-01. 147 vectors produced by pass 3 Test12= 7.56D-14 1.00D-09 XBig12= 1.45D-02 1.57D-02. 147 vectors produced by pass 4 Test12= 7.56D-14 1.00D-09 XBig12= 2.02D-04 1.76D-03. 147 vectors produced by pass 5 Test12= 7.56D-14 1.00D-09 XBig12= 2.39D-06 1.59D-04. 147 vectors produced by pass 6 Test12= 7.56D-14 1.00D-09 XBig12= 2.07D-08 1.13D-05. 87 vectors produced by pass 7 Test12= 7.56D-14 1.00D-09 XBig12= 1.51D-10 7.45D-07. 10 vectors produced by pass 8 Test12= 7.56D-14 1.00D-09 XBig12= 1.20D-12 6.62D-08. 3 vectors produced by pass 9 Test12= 7.56D-14 1.00D-09 XBig12= 1.23D-14 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 9.04D-15 Solved reduced A of dimension 1129 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.625 -5.204 235.403 3.539 -2.345 188.924 323.305 -4.981 272.472 11.406 -9.095 232.647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H H C C C O O O O C H H H C H H H H 13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.00007 -0.00014 -0.00004 -0.00002 0.00192 0.00332 -0.00422 -0.00033 0.00019 -0.00018 -0.00008 -0.00001 -0.00010 0.00002 0.00009 0.00001 0.00001 -0.00001 -0.00038 0.00013 0.00038 0.00012 0.00007 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.02012 -0.00027 0.00062 0.01339 0.15664 -0.04933 -0.04908 -0.00039 0.00242 0.03820 0.03871 -0.00125 0.00004 0.00076 0.00094 -0.00171 0.00003 0.00091 0.00101 -0.01132 0.07934 -0.15373 -0.17591 -0.09389 0.61962 1.07418 -4.74859 -0.37473 0.20857 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-0.000004481 0.000000826 -0.000002384 -0.000008522 0.000040339 0.000001005 0.000004360 -0.000010016 0.000002386 0.000009459 -0.000007307 -0.000000413 -0.000003231 -0.000014431 -0.000013599 0.000001713 0.000005969 0.000000309 -0.000002656 0.000002007 0.000000906 -0.000002337 0.000002445 0.000000024 0.000005411 0.000003810 0.000003455 -0.000000646 -0.000000696 0.000004919 -0.000002545 0.000001739 -0.000000378 -0.000000455 -0.000000266 -0.000003137 0.000002043 -0.000000150 0.000001770 0.000005187 -0.000001149 -0.000000705 -0.000001263 0.000002942 343.03599999999983 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;41,45,34,36,35,39,40,37,38/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3C3C3OOO1O1CHHHCHHHH/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;s30;;s34;s34;s36;s35;s36;s35;s37;s41;s41;s41;s38;s45;s45;s45;s34;/rC:.4835,-1.4053,-1.2803;-.8629,-1.3134,-1.1952;1.12,-2.0748,-1.8501;-1.6536,-1.8855,-1.6695;1.0033,-.3976,-.4795;-1.1356,-.2633,-.3407;.0026,.3191,.0985;2.4048,-.2129,-.2757;3.1956,-1.3289,.0022;2.9762,1.0543,-.3752;4.5703,-1.1762,.1667;2.7325,-2.3121,.1065;4.35,1.1975,-.2;2.3471,1.9161,-.5904;5.1502,.0872,.0667;5.1875,-2.0495,.3867;4.7966,2.1908,-.2746;6.2269,.2075,.2022;-2.4655,.1389,.0183;-3.1373,1.0542,-.7831;-3.055,-.4041,1.1584;-4.427,1.4433,-.4234;-2.6383,1.4789,-1.6556;-4.3465,-.0165,1.5029;-2.493,-1.1078,1.775;-5.0316,.9087,.7128;-4.9467,2.1819,-1.0361;-4.8161,-.4303,2.3975;-6.0418,1.2174,.9908;.1107,1.5965,1.0562;-.9283,1.7249,1.686;1.1125,1.5107,1.755;.2433,2.5794,.2961;-.1305,3.7785,-1.5334;.1128,2.6493,-2.4274;-1.472,4.2225,-1.1429;-1.398,5.0964,-.1332;1.4089,2.6083,-2.7864;-2.5129,3.8831,-1.6539;-.6878,1.8182,-2.7894;-2.6339,5.5349,.4009;-2.3878,6.2239,1.2163;-3.2347,6.0483,-.3643;-3.2106,4.682,.788;1.7971,1.5149,-3.5978;2.8825,1.5954,-3.7228;1.5411,.5602,-3.1152;1.2949,1.5558,-4.5756;.7241,4.3648,-1.1973; Gaussian 16 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 141 C1[X(C20H22BN2O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.03599999999983 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;41,45,34,36,35,39,40,37,38/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3C3C3OOO1O1CHHHCHHHH/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;s30;;s34;s34;s36;s35;s36;s35;s37;s41;s41;s41;s38;s45;s45;s45;s34;/rC:.4835,-1.4053,-1.2803;-.8629,-1.3134,-1.1952;1.12,-2.0748,-1.8501;-1.6536,-1.8855,-1.6695;1.0033,-.3976,-.4795;-1.1356,-.2633,-.3407;.0026,.3191,.0985;2.4048,-.2129,-.2757;3.1956,-1.3289,.0022;2.9762,1.0543,-.3752;4.5703,-1.1762,.1667;2.7325,-2.3121,.1065;4.35,1.1975,-.2;2.3471,1.9161,-.5904;5.1502,.0872,.0667;5.1875,-2.0495,.3867;4.7966,2.1908,-.2746;6.2269,.2075,.2022;-2.4655,.1389,.0183;-3.1373,1.0542,-.7831;-3.055,-.4041,1.1584;-4.427,1.4433,-.4234;-2.6383,1.4789,-1.6557;-4.3465,-.0165,1.5029;-2.493,-1.1078,1.775;-5.0316,.9087,.7128;-4.9467,2.1819,-1.0361;-4.8161,-.4303,2.3975;-6.0418,1.2174,.9908;.1107,1.5965,1.0562;-.9283,1.7249,1.686;1.1125,1.5107,1.755;.2433,2.5794,.2961;-.1305,3.7785,-1.5334;.1128,2.6493,-2.4274;-1.472,4.2225,-1.1429;-1.398,5.0964,-.1332;1.4089,2.6083,-2.7864;-2.5129,3.8831,-1.6539;-.6878,1.8182,-2.7894;-2.6339,5.5349,.4009;-2.3878,6.2239,1.2163;-3.2347,6.0483,-.3643;-3.2106,4.682,.788;1.7971,1.5149,-3.5978;2.8825,1.5954,-3.7228;1.5411,.5602,-3.1152;1.2949,1.5558,-4.5756;.7241,4.3648,-1.1973; chk=2Ph_BH2_2COOMe_add2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 12 1 1 14 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 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 0 0 1 1 2 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 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 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2Ph_BH2_2COOMe_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1302 A 1145 A 1145 1751 1302 97 96 2497.9008798150 49 49 49 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 -0.0440895226 0.000000 1.352261 0.000000 1.085323 2.222689 0.000000 2.224743 1.085084 2.785894 0.000000 1.388117 2.198546 2.169134 3.269392 0.000000 2.192828 1.381022 3.262997 2.159952 2.147553 0.000000 2.259569 2.255595 3.282653 3.275477 1.359747 1.351872 0.000000 2.474316 3.568538 2.756125 4.605518 1.428238 3.541312 2.488622 0.000000 3.000991 4.231521 2.880259 5.159408 2.430145 4.473515 3.594445 1.395724 0.000000 3.616973 4.584487 3.925847 5.634982 2.451852 4.317907 3.099570 1.393669 2.422845 0.000000 4.341413 5.603001 4.096316 6.527783 3.707769 5.800713 4.806694 2.411068 1.392901 2.794647 0.000000 2.793390 3.952058 2.546527 4.751207 2.645530 4.399965 3.791474 2.158748 1.091857 3.409458 2.161380 0.000000 4.784440 5.871038 4.885027 6.907027 3.717907 5.678459 4.445229 2.403892 2.784952 1.392237 2.411958 3.876550 0.000000 3.870474 4.593415 4.361165 5.623337 2.677946 4.115935 2.919159 2.152900 3.406023 1.088482 3.883085 4.302558 2.163405 0.000000 5.081322 6.301735 4.958962 7.293695 4.210760 6.308734 5.152902 2.782935 2.414542 2.420058 1.393780 3.406466 1.394338 3.410863 0.000000 5.031977 6.296951 4.642069 7.145309 4.581111 6.610659 5.707518 3.399319 2.152830 3.886385 1.091773 2.484841 3.404244 4.974811 2.160937 0.000000 5.704918 6.719908 5.847654 7.756749 4.596887 6.420120 5.159942 3.390972 3.876592 2.148374 3.403349 4.968126 1.091661 2.485040 2.160199 4.309360 0.000000 6.146953 7.384528 5.958322 8.365777 5.302549 7.397459 6.226119 3.874746 3.404274 3.408409 2.158744 4.309129 2.159794 4.312818 1.091814 2.491722 2.491284 0.000000 3.573179 2.479934 4.609416 2.757876 3.545111 1.435021 2.475962 4.891775 5.848296 5.532171 7.159193 5.747542 6.900602 5.166172 7.616016 7.968221 7.552078 8.694572 0.000000 4.405313 3.308790 5.390090 3.410068 4.398198 2.436849 3.343149 5.707661 6.811848 6.127109 8.079850 6.824779 7.511282 5.555015 8.386878 8.961195 8.031016 9.453855 1.389683 0.000000 4.412602 3.342442 5.410454 3.486486 4.376346 2.439581 3.315958 5.648223 6.423579 6.391785 7.728232 6.184049 7.697013 6.133841 8.292114 8.440464 8.392564 9.351041 1.393685 2.429567 0.000000 5.741336 4.571469 6.721747 4.508389 5.734159 3.708515 4.599820 7.031262 8.122260 7.413652 9.389505 8.102039 8.783291 6.792653 9.685198 10.261340 9.255100 10.743597 2.396716 1.394388 2.792381 0.000000 4.266819 3.340816 5.176010 3.505560 4.262147 2.649993 3.375913 5.495381 6.683323 5.774320 7.895243 6.806063 7.143799 5.116626 8.097165 8.824055 7.595521 9.146566 2.151165 1.091220 3.411512 2.172429 0.000000 5.744888 4.593145 6.735059 4.561628 5.717932 3.710754 4.582540 6.984352 7.801114 7.635182 9.090642 7.571764 8.944365 7.274630 9.605244 9.811981 9.572248 10.655415 2.401329 2.798961 1.391667 2.418256 3.889798 0.000000 4.275917 3.394437 5.208716 3.629641 4.220354 2.651882 3.327935 5.384688 5.962598 6.261898 7.244498 5.616117 7.486115 6.177850 7.922509 7.861580 8.259605 8.957731 2.154375 3.410762 1.091445 3.883497 4.299066 2.167997 0.000000 6.304239 5.094699 7.301433 4.989298 6.288671 4.202650 5.105721 7.585145 8.555606 8.082706 9.840825 8.427464 9.430273 7.560269 10.235302 10.643609 9.960543 11.291836 2.767632 2.418078 2.414299 1.393572 3.415021 1.396305 3.411585 0.000000 6.512680 5.377680 7.455590 5.271501 6.508892 4.581144 5.408619 7.768989 8.927515 8.029998 10.163512 8.970577 9.385934 7.312202 10.370683 11.073858 9.773022 11.414041 3.382569 2.147005 3.883497 1.091307 2.491312 3.411681 4.974424 2.164881 0.000000 6.524011 5.414353 7.482202 5.353416 6.491774 4.590431 5.391405 7.702871 8.410261 8.403136 9.676687 8.109961 9.665076 8.108274 10.248340 10.331343 10.315768 11.277141 3.392655 3.890774 2.153463 3.408645 4.981550 1.091822 2.498619 2.162771 4.316237 0.000000 7.390283 6.164769 8.378532 5.996737 7.375831 5.294933 6.175625 8.659918 9.632779 9.122363 10.909889 9.498819 10.459785 8.565130 11.286827 11.710419 10.955371 12.335408 3.859915 3.407267 3.402663 2.158303 4.319244 2.158432 4.314531 1.092298 2.497561 2.489152 0.000000 3.822116 3.805787 4.789878 4.760877 2.670416 2.638811 1.600197 3.210941 4.380044 3.248671 5.326057 4.801308 4.439390 2.795436 5.352871 6.286056 4.907319 6.329745 3.136624 3.771808 3.746267 4.775346 3.863284 4.761085 3.822225 5.199468 5.504351 5.493701 6.164549 0.000000 4.537609 4.187687 5.580008 4.981955 3.595127 2.846642 2.315829 4.325751 5.400624 4.465785 6.399934 5.673923 5.629804 3.993257 6.500150 7.303169 6.069209 7.463247 2.767565 3.380212 3.055127 4.095123 3.761799 3.840590 3.237363 4.295418 4.875068 4.501833 5.185471 1.221744 0.000000 4.255755 4.536686 5.084521 5.559891 2.940462 3.548659 2.322894 2.960441 3.933784 2.866948 4.658199 4.467220 3.794875 2.681232 4.602143 5.581455 4.260795 5.501469 4.207109 4.970996 4.624987 5.952838 5.069692 5.674195 4.456123 6.260877 6.704800 6.271290 7.200983 1.224418 2.053138 0.000000 4.291924 4.312948 5.199615 5.234192 3.168859 3.222994 2.281693 3.577120 4.906838 3.200858 5.731019 5.491723 4.361249 2.377328 5.508298 6.773474 4.605380 6.437237 3.656555 3.862534 4.530283 4.860077 3.650192 5.409339 4.823912 5.548802 5.372960 6.250731 6.468387 1.249574 2.008595 2.006448 0.000000 5.226220 5.155414 5.993740 5.866780 4.453795 4.332287 3.827342 4.892936 6.285419 4.291199 7.038273 6.926883 5.339856 3.239791 6.638642 8.119958 5.327456 7.495382 4.594149 4.126206 5.769967 5.014532 3.404713 6.433921 6.356350 6.107499 5.098251 7.424320 6.919114 3.394885 3.901013 4.183416 2.219134 0.000000 4.230062 4.263007 4.864603 4.925322 3.724408 3.794195 3.438376 4.251511 5.588622 3.867136 6.421315 6.156220 5.002257 2.984011 6.177380 7.466635 5.175212 7.089380 4.350974 3.976351 5.675967 5.106961 3.087718 6.514532 6.210240 6.273386 5.268097 7.553673 7.184280 3.639229 4.342635 4.448384 2.727558 1.460729 0.000000 5.959496 5.569550 6.846467 6.133313 5.283259 4.569355 4.353462 5.954366 7.342748 5.514869 8.207996 7.870215 6.628369 4.495592 7.900477 9.275077 6.646626 8.786513 4.360142 3.597326 5.404373 4.119925 3.024940 5.764711 6.161905 5.205320 4.030987 6.735419 5.870800 3.773228 3.812661 4.736162 2.777213 1.466030 2.576177 0.000000 6.864965 6.519131 7.791844 7.153416 6.005803 5.370073 4.983776 6.532180 7.899553 5.960737 8.663472 8.485506 6.945817 4.934418 8.246817 9.731498 6.843632 9.063767 5.073308 4.448213 5.888013 4.754376 4.116067 6.124674 6.582701 5.608496 4.680040 6.973649 6.154251 3.992503 3.859634 4.767010 3.035320 2.302968 3.678883 1.337405 0.000000 4.385642 4.803368 4.784466 5.551585 3.810776 4.549879 3.942165 3.905740 5.144923 3.268847 5.747872 5.859287 4.162922 2.486359 5.337926 6.785433 4.237956 6.157037 5.382785 5.205370 6.675491 6.403039 4.351263 7.642732 7.059814 7.524099 6.605929 8.651930 8.468415 4.180229 5.122955 4.681498 3.295638 2.304166 1.345459 3.688657 4.594380 0.000000 6.089800 5.471393 6.980852 5.832205 5.662805 4.562204 4.701183 6.546787 7.905358 6.306186 8.892893 8.306254 7.511700 5.349757 8.723112 9.932585 7.628627 9.661243 4.100837 3.024991 5.155816 3.336208 2.407396 5.341680 6.055295 4.559753 3.032943 6.350045 5.152947 4.410975 4.280605 5.512906 3.619239 2.387787 3.002538 1.208237 2.242264 4.276475 0.000000 3.747108 3.518392 4.393798 3.988022 3.620161 3.244886 3.326295 4.473070 5.725229 4.453877 6.734447 6.094600 5.698183 3.749114 6.725751 7.717903 6.044976 7.704350 3.723368 3.257188 5.111560 4.440839 2.281473 5.930961 5.714463 5.653434 4.620040 7.000217 6.581542 3.933898 4.482843 4.897667 3.311631 2.393979 1.209423 3.017738 4.278592 2.240560 2.980674 0.000000 7.791786 7.251454 8.778727 7.765936 7.014218 6.034432 5.852198 7.673560 9.014098 7.221625 9.848620 9.511110 8.243104 6.236079 9.506919 10.894863 8.176317 10.340911 5.412168 4.661785 6.001917 4.542695 4.547584 5.913187 6.784836 5.219991 4.319371 6.658263 5.532003 4.845002 4.367738 5.662453 4.126071 3.618465 4.885772 2.335757 1.416010 5.921817 2.639200 5.270644 0.000000 8.525378 8.059216 9.517075 8.638741 7.630157 6.787900 6.467667 8.162539 9.470630 7.617775 10.211721 10.015627 8.524577 6.651342 9.787865 11.248230 8.372878 10.556449 6.202217 5.593254 6.661677 5.449788 5.552019 6.546792 7.353672 5.957672 5.287570 7.181198 6.202175 5.261323 4.753092 5.895464 4.588227 4.316913 5.683960 3.226436 2.017953 6.596111 3.705761 6.192393 1.095436 0.000000 8.379771 7.778819 9.335661 8.194364 7.715138 6.651524 6.596865 8.426976 9.793145 7.969664 10.648654 10.282289 9.004680 6.948547 10.296923 11.707757 8.910127 11.133610 5.971470 5.012560 6.632037 4.757186 4.785620 6.442366 7.505756 5.550158 4.281503 7.218058 5.749235 5.747045 5.311794 6.631670 4.956393 4.019268 5.197636 2.654563 2.081621 6.265989 2.621457 5.501052 1.100018 1.801723 0.000000 7.414833 6.737168 8.447907 7.182959 6.720534 5.480466 5.462189 7.524869 8.819714 7.265668 9.759476 9.203390 8.383308 6.359069 9.567402 10.770410 8.452851 10.460885 4.667655 3.954061 5.101902 3.665532 4.069220 4.886418 5.916983 4.190398 3.548517 5.594958 4.478877 4.541328 3.841854 5.448040 4.073355 3.961306 5.051333 2.638602 2.075059 6.198059 2.662291 5.231063 1.099982 1.799352 1.787515 0.000000 3.952756 4.565879 4.049538 5.214249 3.743253 4.729792 4.279317 3.793569 4.796162 3.462296 5.394830 5.407663 4.261785 3.083498 5.168162 6.330603 4.527398 5.981015 5.756621 5.699369 7.060242 6.987271 4.842086 8.130525 7.358754 8.098091 7.244687 9.135725 9.087994 4.950727 5.948919 5.396336 4.325469 3.619567 2.343769 4.903506 5.919327 1.415799 5.288028 2.630577 7.196068 7.928602 7.505024 7.371719 0.000000 4.552511 5.373795 4.481456 6.075252 4.245346 5.571180 4.952275 3.921871 4.746088 3.392362 5.065444 5.473079 3.836944 3.194044 4.666619 5.957089 3.988559 5.340160 6.687138 6.721059 7.942194 8.021158 5.896258 9.064446 8.150472 9.098274 8.298101 10.041415 10.099703 5.524629 6.617687 5.757273 4.907702 4.317184 3.234178 5.702595 6.592790 2.018542 6.214894 3.696979 7.934469 8.578703 8.278167 8.185388 1.095535 0.000000 2.889381 3.602175 2.953057 4.275202 2.855448 3.942104 3.571076 3.066977 4.002998 3.132274 4.791825 4.477538 4.098053 2.977041 4.834599 5.689448 4.618010 5.752043 5.103785 5.250718 6.349625 6.606415 4.521257 7.504838 6.555206 7.614121 7.003140 8.472576 8.648197 4.529896 5.523162 4.980499 4.171139 3.956544 2.622495 5.136293 6.173128 2.078563 5.441734 2.580059 7.385237 8.140980 7.777853 7.402900 1.100015 1.800058 0.000000 4.503956 4.931016 4.543087 5.383415 4.547412 5.210556 5.004609 4.780098 5.735009 4.552077 6.378184 6.240913 5.348595 4.137480 6.210522 7.264656 5.582428 6.997853 6.103366 5.854783 7.459308 7.070630 4.899142 8.440641 7.859601 8.270982 7.202553 9.482191 9.215503 5.755020 6.646631 6.333303 5.087896 4.028297 2.684666 5.152675 6.286625 2.078897 5.334033 2.681411 7.485571 8.300509 7.644209 7.670732 1.099977 1.802561 1.784568 0.000000 5.775727 5.895779 6.484661 6.703877 4.824297 5.060734 4.309005 4.962811 6.321811 4.087470 6.881647 7.093300 4.916666 2.999783 6.283787 7.973382 4.707802 7.037251 5.432173 5.103088 6.524783 5.972248 4.454618 7.224743 7.009543 6.979990 6.078515 8.161415 7.776283 3.621872 4.244110 4.124609 2.376769 1.089454 2.197677 2.201348 2.484051 2.465668 3.304347 3.318627 3.898618 4.354922 4.381745 4.418535 3.877554 4.325150 4.338323 4.430457 0.000000 C20H22BN2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.03599999999983 AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;41,45,34,36,35,39,40,37,38/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4;3.3,4.3,5.3,6.1,7.1/rA:49nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3C3C3OOO1O1CHHHCHHHH/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;s30;;s34;s34;s36;s35;s36;s35;s37;s41;s41;s41;s38;s45;s45;s45;s34;/rC:-1.6238,-1.9637,1.3006;-.3231,-2.3041,1.4456;-2.4908,-2.1727,1.919;.1888,-2.876,2.2126;-1.7092,-1.1985,.1456;.3532,-1.751,.3761;-.4839,-1.0564,-.4266;-2.9457,-.6977,-.3643;-4.0432,-1.5578,-.4279;-3.0614,.6308,-.7694;-5.2685,-1.0795,-.8862;-3.9329,-2.6038,-.1351;-4.2881,1.0965,-1.2346;-2.1966,1.2897,-.7163;-5.3933,.2483,-1.2912;-6.1255,-1.7539,-.938;-4.3773,2.1363,-1.555;-6.3522,.6211,-1.6567;1.7643,-1.9073,.1668;2.6419,-1.0065,.7581;2.2217,-2.9639,-.6185;4.011,-1.1631,.5446;2.2501,-.1758,1.3473;3.5906,-3.1169,-.8169;1.5043,-3.6434,-1.0821;4.485,-2.2151,-.2367;4.7007,-.4416,.9859;3.9603,-3.9371,-1.4356;5.5583,-2.3329,-.4016;-.08,-.2265,-1.7338;.9866,-.6371,-2.1658;-.9948,-.2573,-2.547;.0692,.9542,-1.3528;.684,2.5566,.0538;.0054,1.9385,1.1901;2.1225,2.423,-.1955;2.426,2.8657,-1.4204;-1.2519,2.4062,1.2944;2.9449,1.998,.581;.4477,1.0938,1.9341;3.7747,2.7074,-1.8218;3.8395,3.1042,-2.8408;4.4528,3.2586,-1.1537;4.0573,1.6444,-1.8117;-2.0479,1.833,2.3153;-3.0485,2.2648,2.2035;-2.0932,.7392,2.2076;-1.6383,2.0678,3.3088;.1064,3.2085,-.6006; 0.2765808 0.1462040 0.1168725 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= 1287 1286 1286 1286 1287 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1210.02578666684 -1210.17591611170 -0.150129444862 -1210.63860637377 -0.462690262071 -1210.63975928983 -0.001152916056 -1210.63981053530 -0.000051245473 -1210.63982644132 -0.000015906026 -1210.63982702316 -0.000000581837 -1210.63982719379 -0.000000170631 -1210.63982723038 -0.000000036586 -1210.63982724332 -0.000000012938 -1210.63982724959 -0.000000006269 -1210.63982725183 -0.000000002248 -1210.63982725247 -0.000000000638 -1210.63982725258 -0.000000000111 -1210.63982725 14 0.7586 1.204389013075e+03 -7.817138789006e+03 2.904253158386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569445770 LenY= 1567749264 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. 0.7586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H H C C C O O O O C H H H C H H H H 13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 -0.00015 -0.00017 -0.00004 -0.00002 0.00086 0.00152 -0.00256 -0.00019 0.00009 -0.00016 -0.00004 -0.00001 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00025 -0.00000 0.00026 0.00007 0.00007 0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.01263 -0.00015 0.00081 0.01490 0.05625 -0.03551 -0.03465 -0.00382 -0.00211 0.01187 0.01170 -0.00098 0.00003 0.00084 0.00104 -0.00133 0.00003 0.00102 0.00109 -0.01126 -0.17166 -0.19490 -0.17089 -0.10392 0.27946 0.48966 -2.88199 -0.21773 0.09965 -0.18062 -0.04618 -0.05000 -0.05650 0.15187 0.03641 0.03493 0.03743 -0.03455 -0.27624 -0.00140 0.29295 0.07941 0.33116 0.00269 0.00311 -0.02907 -0.01762 0.00120 -0.00415 18.11965 -0.67402 3.63802 66.59524 63.23865 -39.92192 -38.95464 2.31654 1.28043 -7.19660 -7.09028 -1.09833 0.13377 3.77083 4.64725 -1.49051 0.13160 4.57418 4.88746 -50.33709 -0.06125 -0.06954 -0.06098 -0.03708 0.09972 0.17472 -1.02837 -0.07769 0.03556 -0.06445 -0.01648 -0.01784 -0.02016 0.05419 0.01299 0.01246 0.01336 -0.01233 -0.09857 -0.00050 0.10453 0.02834 0.11817 0.00096 0.00111 -0.01037 -0.00629 0.00043 -0.00148 6.46554 -0.24051 1.29814 23.76284 22.56512 -14.24514 -13.89998 0.82660 0.45689 -2.56793 -2.52999 -0.39191 0.04773 1.34552 1.65825 -0.53185 0.04696 1.63218 1.74397 -17.96152 -0.05726 -0.06501 -0.05700 -0.03466 0.09322 0.16333 -0.96133 -0.07263 0.03324 -0.06025 -0.01540 -0.01668 -0.01885 0.05066 0.01215 0.01165 0.01249 -0.01153 -0.09215 -0.00047 0.09772 0.02649 0.11046 0.00090 0.00104 -0.00970 -0.00588 0.00040 -0.00139 6.04406 -0.22483 1.21351 22.21378 21.09414 -13.31652 -12.99387 0.77272 0.42710 -2.40053 -2.36506 -0.36636 0.04462 1.25781 1.55016 -0.49718 0.04390 1.52578 1.63028 -16.79064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -0.001650 -0.001812 0.000137 -0.000907 -0.006840 -0.013037 0.000608 0.001512 0.000616 0.002238 0.000729 0.000289 0.001641 0.005339 0.000556 0.000376 0.001441 0.000604 -0.000892 -0.001036 -0.000792 0.000138 -0.000359 -0.000250 -0.000590 0.000111 0.001009 -0.000121 0.000271 -0.029355 0.000956 0.000015 -0.017394 -0.407653 0.002398 0.033974 -0.024702 -0.028227 -0.229556 -0.183058 0.000868 0.000609 0.002540 0.001729 0.002097 0.002343 0.001920 0.000351 -0.022791 0.002287 0.001986 0.000395 0.001316 0.008512 0.013009 -0.001837 0.000037 -0.000361 -0.001303 -0.000066 0.000206 -0.000649 -0.002582 -0.000560 -0.000100 -0.000823 -0.000324 0.002274 0.003574 0.000972 0.001177 0.003048 0.000730 0.001210 0.000621 0.000304 0.000462 0.000218 0.047819 0.001665 -0.000222 0.021307 0.403954 -0.008917 -0.035534 0.056650 0.034921 0.346692 0.097759 -0.000523 -0.001464 -0.001807 -0.001775 -0.000909 -0.001550 -0.000906 -0.002240 0.023081 -0.000637 -0.000173 -0.000532 -0.000409 -0.001672 0.000028 0.001228 -0.001549 -0.000255 -0.000935 -0.000663 -0.000495 -0.000992 -0.002756 0.000004 -0.000276 -0.000617 -0.000280 -0.001382 -0.002538 -0.000180 -0.001315 -0.002690 -0.000480 -0.000620 -0.000731 -0.001313 -0.000341 -0.000489 -0.018464 -0.002621 0.000206 -0.003913 0.003700 0.006520 0.001561 -0.031948 -0.006694 -0.117135 0.085298 -0.000345 0.000855 -0.000733 0.000047 -0.001188 -0.000793 -0.001015 0.001889 -0.000290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 0.001759 0.000726 0.001071 0.000119 0.004818 0.005051 0.000612 0.001723 0.000930 0.001364 0.000513 0.000743 0.000437 0.002135 0.000279 0.000331 -0.000044 0.000143 -0.001030 -0.001769 -0.000881 -0.001872 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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) GINC-NODO01 BPR 2025-07-15T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1210.6398273 S2=0.758563 S2-1=0. 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