Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 73 74 410 (5D, 7F) def2SVP 132 132 C1[X(C17H26BN2)] C1[X(C17H26BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 243.0062999999999 0 2 AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.4364,.5112,0;-1.5007,.1813,.3885;.9165,-.2594,.5461;1.5964,.1804,1.6781;2.7043,-1.6354,.897;2.6881,-.6544,1.8982;1.5813,-1.385,.0397;1.2226,1.3364,2.5057;2.3354,2.3525,2.4814;.9179,.8734,3.9073;.299,1.7821,2.0498;2.542,2.6793,1.4338;2.0604,3.2519,3.0839;3.2728,1.92,2.9075;.0916,.1225,3.8989;1.8184,.4022,4.3705;.606,1.7343,4.547;1.1999,-2.1638,-1.1472;.8913,-3.5817,-.7399;2.3089,-2.1028,-2.1659;.2763,-1.6867,-1.5705;.0678,-3.6002,.014;.5734,-4.1849,-1.6245;1.7915,-4.0672,-.2914;2.5185,-1.0438,-2.4511;3.2462,-2.5497,-1.7545;2.028,-2.6676,-3.0877;3.7344,-2.77,.7448;3.2348,-3.7147,.7978;4.2273,-2.6798,-.2007;4.4568,-2.7038,1.5313;3.646,-.4303,3.083;4.0918,.539,3.0028;3.0998,-.4969,4.0007;4.4118,-1.1774,3.0687;-.3012,1.7431,-1.0893;-.0758,1.4606,-2.4371;-.4128,3.0667,-.6636;.0386,2.5016,-3.3581;.0119,.417,-2.7728;-.2993,4.1079,-1.5851;-.5905,3.2897,.3986;-.0735,3.8255,-2.9323;.2159,2.2793,-4.4204;-.3876,5.1513,-1.2493;.0163,4.6461,-3.6586; /usr/local/CompChem/Gaussian/g16/g16 Output=61_radical_opt.log chk=61_radical_opt.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 11 1 12 14 12 12 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 3 1 0 2 0 0 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 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 (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 1 1 1 3 3 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 18 18 18 19 19 19 20 20 20 28 28 28 32 32 32 36 36 37 37 38 38 39 39 41 41 43 2 3 36 4 7 6 8 6 7 28 32 18 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 29 30 31 33 34 35 37 38 39 40 41 42 43 44 43 45 46 1.18 1.65 1.65 1.3918 1.4018 1.3918 1.47 1.4017 1.4349 1.54 1.54 1.47 1.5071 1.5071 1.1224 1.1166 1.1169 1.1169 1.1166 1.1169 1.1169 1.5072 1.5071 1.1224 1.1166 1.1169 1.1169 1.1166 1.1169 1.1169 1.07 1.07 1.07 1.07 1.07 1.07 1.3954 1.3948 1.3947 1.0997 1.3951 1.0998 1.3952 1.0997 1.3948 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 3 1 1 4 3 3 6 6 6 7 4 4 5 3 3 5 4 4 4 9 9 10 8 8 8 12 12 13 8 8 8 15 15 16 7 7 7 19 19 20 18 18 18 22 22 23 18 18 18 25 25 26 5 5 5 29 29 30 6 6 6 33 33 34 1 1 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 3 36 36 4 7 7 6 8 8 7 28 28 5 32 32 5 18 18 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 120.0 120.0 120.0 121.4742 130.1121 108.4137 108.7956 125.6078 125.5966 107.1873 126.4408 126.372 108.4177 121.4847 130.0976 107.1858 126.4419 126.3724 109.4724 109.4767 107.0263 111.802 109.4684 109.4761 110.4325 110.6308 110.6361 108.4186 108.4228 108.2212 110.4371 110.6289 110.629 108.422 108.421 108.224 109.4724 109.4767 107.0263 111.802 109.4684 109.4761 110.4325 110.6308 110.6361 108.4186 108.4228 108.2212 110.4371 110.6289 110.629 108.422 108.421 108.224 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 119.9811 120.0249 119.994 119.9942 119.993 120.0128 120.0047 120.0113 119.984 120.0086 120.0105 119.9808 120.0 119.992 120.008 119.9985 119.9972 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2 2 36 36 2 2 3 3 1 1 7 7 1 1 4 4 3 3 8 8 3 3 3 6 6 6 7 7 28 28 6 6 28 28 6 6 6 7 7 7 4 4 4 5 5 5 3 3 3 5 5 5 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 7 7 7 20 20 20 21 21 21 7 7 7 19 19 19 21 21 21 1 1 38 38 1 1 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 3 3 3 3 36 36 36 36 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 7 28 28 28 28 28 28 32 32 32 32 32 32 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 4 7 4 7 37 38 37 38 6 8 6 8 5 18 5 18 5 32 5 32 9 10 11 9 10 11 4 32 4 32 3 18 3 18 29 30 31 29 30 31 33 34 35 33 34 35 19 20 21 19 20 21 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -90.0006 89.9983 89.9994 -90.0017 -102.1002 77.8692 77.8998 -102.1308 179.9924 0.0117 -0.0067 -179.9874 -179.9922 0.0017 0.0069 -179.9992 0.0039 179.9982 179.9846 -0.0211 -118.5595 118.5601 -0.0054 61.463 -61.4175 -179.983 0.0004 -179.9933 179.9987 0.0051 -0.0044 -179.9984 179.9972 0.0033 119.9851 -120.0149 -0.0149 -60.0169 59.9831 179.9831 -59.9603 60.0398 -179.9603 120.0327 -119.9673 0.0327 -118.564 118.5556 -0.01 61.4288 -61.4517 179.9828 58.5143 178.5495 -61.5296 -179.9971 -59.9619 59.959 -58.5119 61.5233 -178.5558 -58.5171 61.5243 -178.5572 179.9967 -59.9619 59.9566 58.516 178.5573 -61.5241 58.5143 178.5495 -61.5296 -179.9971 -59.9619 59.959 -58.5119 61.5233 -178.5558 -58.5171 61.5243 -178.5572 179.9967 -59.9619 59.9566 58.516 178.5573 -61.5241 -179.9964 -0.0151 0.0341 -179.9846 -179.9563 0.0311 0.0131 -179.9995 -0.0568 -179.9777 179.9619 0.041 -0.0376 179.9881 179.975 0.0007 0.0323 -179.9729 179.9532 -0.052 0.0149 -179.9798 179.9892 -0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 430 A 410 A 682 430 1558.6613592511 46 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 21 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00254 0.00334 0.00504 0.00644 0.00662 0.00682 0.00804 0.00930 0.01057 0.01118 0.01247 0.01481 0.01548 0.01868 0.02052 0.02133 0.02155 0.02155 0.02156 0.02156 0.02158 0.02182 0.02248 0.02805 0.02873 0.03646 0.03993 0.04309 0.05043 0.05150 0.05513 0.05539 0.05597 0.05674 0.05864 0.05906 0.05946 0.05968 0.06270 0.06513 0.06747 0.06765 0.07012 0.07218 0.14496 0.15638 0.15816 0.15863 0.15954 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16009 0.16013 0.16022 0.16031 0.16038 0.16058 0.16083 0.16106 0.16131 0.16439 0.18651 0.18918 0.19270 0.20163 0.20378 0.21283 0.21965 0.22012 0.22391 0.22950 0.24341 0.24906 0.25234 0.25820 0.26074 0.26531 0.28247 0.28958 0.30080 0.31251 0.31401 0.31496 0.31670 0.31718 0.31756 0.31825 0.31841 0.31879 0.31886 0.31899 0.31906 0.31912 0.31926 0.31996 0.32282 0.32429 0.32700 0.33687 0.33710 0.33723 0.33725 0.33759 0.35615 0.35914 0.36502 0.37085 0.37227 0.37235 0.37386 0.38020 0.40139 0.41994 0.42036 0.42716 0.44123 0.45679 0.46112 0.46470 0.46640 0.47816 0.54901 0.62370 0.72642 -1.08939548e-07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.29594 2.89974 2.95802 2.60874 2.60474 2.63244 2.77779 2.57578 2.62558 2.82134 2.82047 2.76707 2.88342 2.88727 2.06675 2.07721 2.07801 2.07633 2.07827 2.07903 2.07855 2.88430 2.88691 2.07433 2.07734 2.07898 2.08064 2.07816 2.07556 2.07802 2.07655 2.07997 2.07338 2.08023 2.07720 2.07294 2.67065 2.66806 2.63138 2.06855 2.63126 2.06697 2.63786 2.06616 2.63877 2.06592 2.06471 2.04237 2.05376 2.18627 2.25712 2.18903 1.83622 1.91743 2.12388 2.18628 1.87099 2.23595 2.17585 1.87545 2.17091 2.23519 1.92447 2.12761 2.23110 1.98044 1.93745 1.82067 1.98364 1.86393 1.86452 1.93370 1.90247 1.97307 1.88013 1.89582 1.87557 1.92114 1.96503 1.91568 1.89203 1.88671 1.88119 1.94195 1.98301 1.80489 1.98031 1.87562 1.86418 1.92261 1.92237 1.95298 1.88927 1.89255 1.88240 1.93525 1.97509 1.89931 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0.00006 0.00001 0.00005 0.00020 0.00015 0.00020 0.00004 0.00004 0.00002 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 -0.00003 -0.00008 -0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00017 -0.00005 -0.00005 0.00007 0.00013 0.00010 0.00002 -0.00002 0.00004 0.00009 -0.00008 -0.00003 0.00002 0.00006 0.00005 0.00010 -0.00001 -0.00002 -0.00005 -0.00006 -0.00002 -0.00001 -0.00007 -0.00006 0.00003 0.00011 0.00004 0.00002 0.00001 0.00001 0.00000 0.00006 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00010 0.00004 0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00006 0.00004 -0.00001 0.00002 -0.00002 0.00008 -0.00004 0.00002 -0.00005 0.00002 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-0.00055 -0.00056 -0.00061 -0.00060 -0.00061 -0.00015 -0.00015 -0.00016 -0.00018 -0.00018 -0.00019 -0.00015 -0.00016 -0.00016 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00023 0.00023 0.00024 0.00026 0.00027 0.00027 0.00023 0.00024 0.00025 -0.00010 -0.00005 0.00003 0.00008 0.00010 0.00003 -0.00003 -0.00009 -0.00002 0.00000 -0.00007 -0.00004 0.00000 -0.00001 0.00007 0.00006 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 2.29597 2.89985 2.95806 2.60876 2.60474 2.63245 2.77779 2.57584 2.62559 2.82135 2.82050 2.76706 2.88344 2.88728 2.06675 2.07721 2.07801 2.07632 2.07828 2.07905 2.07856 2.88428 2.88691 2.07435 2.07735 2.07898 2.08066 2.07817 2.07557 2.07803 2.07656 2.07996 2.07337 2.08025 2.07717 2.07294 2.67068 2.66807 2.63136 2.06856 2.63127 2.06697 2.63788 2.06616 2.63876 2.06592 2.06471 2.04242 2.05366 2.18631 2.25714 2.18901 1.83625 1.91741 2.12386 2.18626 1.87098 2.23599 2.17583 1.87545 2.17085 2.23523 1.92447 2.12763 2.23108 1.98052 1.93741 1.82070 1.98359 1.86395 1.86450 1.93373 1.90248 1.97306 1.88013 1.89581 1.87556 1.92115 1.96501 1.91568 1.89203 1.88671 1.88120 1.94192 1.98303 1.80489 1.98029 1.87564 1.86418 1.92261 1.92238 1.95293 1.88927 1.89257 1.88242 1.93526 1.97507 1.89931 1.89863 1.88214 1.87016 1.94926 1.96109 1.91897 1.88081 1.87238 1.87769 1.94477 1.96670 1.91964 1.87815 1.87551 1.87536 2.15156 2.10315 2.02737 2.13248 2.07626 2.07433 2.13024 2.07220 2.08074 2.09663 2.09249 2.09403 2.09929 2.09172 2.09217 2.07997 2.10148 2.10168 -2.64275 0.44959 0.54287 -2.64798 -2.63444 0.45478 0.46287 -2.73110 3.08653 0.28007 -0.01347 -2.81993 -3.08220 0.05692 0.01991 -3.12416 0.00217 3.08619 2.79391 -0.40525 -2.36847 1.65556 -0.34653 1.16168 -1.09747 -3.09956 0.01008 -3.07116 3.12250 0.04126 -0.01906 3.12519 -3.13275 0.01151 2.36581 -1.80139 0.28935 -0.80967 1.30632 -2.88612 -1.13066 0.98263 3.07457 1.94115 -2.22874 -0.13680 -1.75261 2.26985 0.25593 1.38604 -0.87468 -2.88860 0.81073 2.87671 -1.32194 3.04626 -1.17095 0.91358 -1.18551 0.88046 2.96500 -0.94071 1.17238 -3.01531 3.08496 -1.08514 1.01036 1.03386 -3.13624 -1.04074 0.95735 3.04016 -1.14933 -3.06367 -0.98086 1.11283 -1.00690 1.07591 -3.11358 -0.77802 1.36093 -2.84542 -3.01922 -0.88027 1.19657 1.20056 -2.94368 -0.86684 3.11694 -0.00803 0.02562 -3.09935 -3.12204 0.02473 -0.02923 3.11754 -0.00575 -3.13773 3.11924 -0.01275 0.01304 -3.13151 -3.13376 0.00488 -0.01186 3.14102 3.12012 -0.01018 0.00831 3.13861 -3.13032 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001662 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.868294e-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 1 1 1 3 3 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 18 18 18 19 19 19 20 20 20 28 28 28 32 32 32 36 36 37 37 38 38 39 39 41 41 43 2 3 36 4 7 6 8 6 7 28 32 18 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 29 30 31 33 34 35 37 38 39 40 41 42 43 44 43 45 46 1.215 1.5345 1.5653 1.3805 1.3784 1.393 1.4699 1.363 1.3894 1.493 1.4925 1.4643 1.5258 1.5279 1.0937 1.0992 1.0996 1.0987 1.0998 1.1002 1.0999 1.5263 1.5277 1.0977 1.0993 1.1001 1.101 1.0997 1.0983 1.0996 1.0989 1.1007 1.0972 1.1008 1.0992 1.097 1.4132 1.4119 1.3925 1.0946 1.3924 1.0938 1.3959 1.0934 1.3964 1.0932 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 3 1 1 4 3 3 6 6 6 7 4 4 5 3 3 5 4 4 4 9 9 10 8 8 8 12 12 13 8 8 8 15 15 16 7 7 7 19 19 20 18 18 18 22 22 23 18 18 18 25 25 26 5 5 5 29 29 30 6 6 6 33 33 34 1 1 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 3 36 36 4 7 7 6 8 8 7 28 28 5 32 32 5 18 18 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 117.0189 117.6717 125.2643 129.3237 125.4224 105.2077 109.8605 121.6892 125.2644 107.1998 128.1107 124.6673 107.4552 124.3838 128.0667 110.2641 121.9033 127.8324 113.4708 111.0077 104.3169 113.6542 106.7955 106.8294 110.7928 109.0034 113.0488 107.7237 108.6228 107.4623 110.0732 112.5881 109.7603 108.4052 108.1007 107.7843 111.2656 113.618 103.4127 113.4634 107.4649 106.8096 110.1575 110.144 111.8973 108.2472 108.4352 107.8533 110.8816 113.164 108.8224 108.7831 107.8397 107.1512 111.6845 112.3609 109.9506 107.7623 107.279 107.5832 111.4257 112.6867 109.9862 107.6097 107.4574 107.4512 123.2722 120.5031 116.162 122.1815 118.9612 118.8506 122.0524 118.727 119.2199 120.1277 119.8907 119.9794 120.2804 119.8476 119.8718 119.1737 120.4065 120.4166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2 2 36 36 2 2 3 3 1 1 7 7 1 1 4 4 3 3 8 8 3 3 3 6 6 6 7 7 28 28 6 6 28 28 6 6 6 7 7 7 4 4 4 5 5 5 3 3 3 5 5 5 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 7 7 7 20 20 20 21 21 21 7 7 7 19 19 19 21 21 21 1 1 38 38 1 1 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 3 3 3 3 36 36 36 36 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 7 28 28 28 28 28 28 32 32 32 32 32 32 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 4 7 4 7 37 38 37 38 6 8 6 8 5 18 5 18 5 32 5 32 9 10 11 9 10 11 4 32 4 32 3 18 3 18 29 30 31 29 30 31 33 34 35 33 34 35 19 20 21 19 20 21 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 -151.3884 25.7655 31.1202 -151.7259 -150.947 26.0601 26.5295 -156.4633 176.8384 16.0318 -0.7584 -161.565 -176.583 3.2968 1.1358 -178.9844 0.1076 176.8219 160.0714 -23.2144 -135.6963 94.862 -19.8516 66.5567 -62.885 -177.5986 0.5905 -175.9651 178.9207 2.3652 -1.0971 179.0321 -179.4997 0.6295 135.5591 -103.2044 16.5864 -46.3804 74.8561 -165.3531 -64.7763 56.3073 176.1693 111.2414 -127.675 -7.813 -100.4479 130.0211 14.6326 79.4093 -50.1217 -165.5102 46.4822 164.8532 -75.7113 174.5699 -67.059 52.3764 -67.8899 50.4812 169.9166 -53.8904 67.181 -172.7556 176.7653 -62.1633 57.9002 59.2448 -179.6839 -59.6204 54.8539 174.1902 -65.8503 -175.5336 -56.1973 63.7622 -57.69 61.6463 -178.3942 -44.59 77.962 -163.0441 -173.0031 -50.4511 68.5428 68.7738 -168.6742 -49.6803 178.593 -0.4573 1.4659 -177.5844 -178.8854 1.4151 -1.6731 178.6274 -0.3283 -179.7792 178.723 -0.7279 0.7468 -179.4221 -179.5551 0.276 -0.679 179.9673 178.7714 -0.5822 0.4755 179.8291 -179.3556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0404151508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.0062999999999 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AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.707,-1.2622,.4648;-.4468,-2.3101,1.0218;.4708,-.3334,.1416;.495,1.0424,.03;2.5946,.3701,-.2479;1.7977,1.4751,-.2074;1.7757,-.7345,-.0488;-.5951,1.8787,.5524;-1.0263,2.9841,-.4071;-.2753,2.3792,1.9601;-1.4418,1.1926,.645;-1.151,2.59,-1.4256;-1.9979,3.3825,-.081;-.3196,3.8248,-.4402;-.0283,1.531,2.6152;.5668,3.087,1.9758;-1.1528,2.8917,2.3809;2.1622,-2.1467,-.0266;2.7803,-2.5305,1.3151;3.0058,-2.5693,-1.2281;1.2034,-2.6745,-.1106;2.0949,-2.2736,2.1352;2.9681,-3.6139,1.3497;3.7383,-2.0161,1.488;2.5878,-2.1661,-2.1619;4.0567,-2.2599,-1.1484;2.9955,-3.6665,-1.3006;4.0653,.3032,-.496;4.5649,-.3788,.2059;4.3029,-.0324,-1.5169;4.5133,1.2956,-.3607;2.1828,2.8969,-.4483;1.7428,3.2801,-1.3817;1.8689,3.565,.3662;3.2728,2.9796,-.54;-2.2015,-.992,.0857;-2.5903,-.1956,-1.0152;-3.2469,-1.6009,.8135;-3.927,.0064,-1.349;-1.8154,.2657,-1.6356;-4.5864,-1.4013,.49;-2.9923,-2.2449,1.6602;-4.9362,-.591,-.5921;-4.1854,.6271,-2.2112;-5.3673,-1.8834,1.0841;-5.9865,-.4351,-.8496; 0.4906580 0.2353783 0.1823792 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= 427 427 427 427 427 MxSgAt= 46 MxSgA2= 46. 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= 429 429 429 429 429 MxSgAt= 46 MxSgA2= 46. 1 0.7540 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 B H C N C C N C C C H H H H H H H C C C H H H H H H H C H H H C H H H C C C C H C H C H H H 11 1 13 14 13 13 14 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.09014 -0.01099 -0.05475 0.06765 -0.00087 -0.00063 0.06134 0.03546 -0.00105 -0.00123 -0.00175 0.00010 0.00014 0.00064 0.00008 0.00048 0.00014 0.02009 -0.00071 -0.00074 -0.00090 0.00005 0.00011 0.00032 0.00004 0.00039 0.00012 0.00073 -0.00000 -0.00000 0.00007 0.00053 -0.00001 -0.00001 0.00010 -0.04080 0.05097 0.04690 0.00577 0.00021 0.00477 0.00005 0.00206 0.00011 0.00010 -0.00017 129.29168 -49.11787 -61.54915 21.85937 -0.97652 -0.70361 19.81828 39.86475 -1.17834 -1.37989 -7.82896 0.43020 0.63476 2.85961 0.33555 2.13348 0.64161 22.58857 -0.79910 -0.83125 -4.01837 0.20661 0.49787 1.41241 0.18486 1.73022 0.53782 0.82613 -0.01964 -0.02043 0.30773 0.59704 -0.02555 -0.03799 0.43508 -45.87151 57.30540 52.72147 6.48280 0.92312 5.35719 0.21386 2.31128 0.50393 0.44488 -0.75658 46.13449 -17.52648 -21.96227 7.79997 -0.34845 -0.25107 7.07166 14.22473 -0.42046 -0.49238 -2.79357 0.15351 0.22650 1.02038 0.11973 0.76128 0.22894 8.06016 -0.28514 -0.29661 -1.43385 0.07372 0.17765 0.50398 0.06596 0.61739 0.19191 0.29479 -0.00701 -0.00729 0.10981 0.21304 -0.00912 -0.01356 0.15525 -16.36810 20.44799 18.81233 2.31322 0.32939 1.91158 0.07631 0.82472 0.17981 0.15874 -0.26997 43.12706 -16.38396 -20.53059 7.29150 -0.32573 -0.23470 6.61067 13.29745 -0.39305 -0.46028 -2.61146 0.14350 0.21173 0.95386 0.11193 0.71165 0.21402 7.53474 -0.26655 -0.27727 -1.34038 0.06892 0.16607 0.47113 0.06166 0.57714 0.17940 0.27557 -0.00655 -0.00682 0.10265 0.19915 -0.00852 -0.01267 0.14513 -15.30109 19.11502 17.58599 2.16243 0.30792 1.78697 0.07133 0.77096 0.16809 0.14839 -0.25237 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 -0.219996 -0.044504 -0.007564 0.008777 0.002372 0.004352 0.013453 0.020650 -0.002293 0.000211 -0.003843 -0.002247 -0.001404 -0.000693 0.001048 0.000895 -0.000819 0.015266 0.001398 -0.001230 0.000966 0.001970 0.000064 0.001403 -0.001645 -0.000158 -0.000916 0.001648 0.001329 0.000509 0.000889 0.000692 0.000348 0.001109 0.000832 -0.005014 -0.003634 0.022367 0.006924 -0.000096 0.004018 0.002622 0.000423 0.000922 0.001589 0.001561 0.432077 0.008944 0.023862 -0.001528 -0.000276 -0.001940 -0.007042 -0.012654 0.001070 0.001495 0.015378 -0.000134 0.001814 0.000158 0.000655 0.000412 0.002264 -0.009263 0.000317 0.000699 0.007646 -0.000430 0.001168 -0.000244 0.000113 -0.000042 0.001425 -0.000787 -0.000608 -0.000540 -0.000554 0.000394 -0.000434 -0.000326 -0.000469 0.015442 -0.013475 -0.014924 -0.000511 0.004349 -0.000491 0.002529 -0.007361 -0.000454 -0.000767 -0.001550 -0.212081 0.035560 -0.016298 -0.007250 -0.002097 -0.002412 -0.006411 -0.007996 0.001223 -0.001707 -0.011535 0.002381 -0.000410 0.000535 -0.001703 -0.001307 -0.001445 -0.006003 -0.001715 0.000531 -0.008612 -0.001540 -0.001233 -0.001159 0.001532 0.000199 -0.000509 -0.000861 -0.000721 0.000031 -0.000335 -0.001086 0.000086 -0.000783 -0.000363 -0.010428 0.017109 -0.007443 -0.006414 -0.004253 -0.003527 -0.005151 0.006939 -0.000468 -0.000822 -0.000011 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 -0.008587 -0.001288 -0.006126 0.023825 0.001770 -0.001436 -0.020742 0.012403 0.001106 0.003345 0.012594 0.000438 0.000280 0.001038 0.003519 0.002181 0.001846 -0.003219 -0.002827 -0.001616 -0.010795 -0.002763 -0.001912 -0.001698 -0.000870 -0.001067 -0.000882 -0.001476 -0.000714 -0.000521 -0.000120 0.002059 0.000682 0.001152 0.000364 -0.005259 0.006210 -0.004854 0.000687 0.003081 -0.001847 -0.007214 0.001272 0.001079 -0.000920 0.000206 0.000938 -0.004341 -0.007451 -0.015195 -0.003790 -0.004725 -0.015473 -0.026123 -0.000596 0.000836 -0.009500 -0.000328 -0.000146 -0.001089 0.001428 -0.000216 0.000089 -0.017318 0.000522 -0.001239 -0.007124 0.001336 0.000156 -0.000218 -0.000968 -0.001202 -0.000514 -0.001862 -0.000687 -0.001202 -0.000985 -0.001844 -0.001226 -0.000787 -0.001034 0.003272 0.011151 -0.002305 0.009485 0.004526 0.010448 0.004192 -0.006048 0.001748 0.001568 0.001389 -0.043061 0.000387 -0.000649 -0.013720 -0.001219 0.000400 0.011860 -0.007871 -0.003304 0.000144 -0.010342 -0.003369 -0.002156 -0.001846 0.001238 -0.000152 0.000493 0.001410 0.000011 0.002451 0.004946 -0.000834 -0.000353 0.000074 0.002884 0.001385 0.001591 0.000756 0.000099 0.000556 0.000043 -0.001416 -0.000899 -0.000232 -0.000245 0.007421 0.005812 -0.001964 0.002938 0.006388 0.001539 0.000267 -0.001666 0.000846 -0.000352 0.000107 0.9974 0.0084 -0.071 0.0702 0.0672 0.9953 -0.0132 0.9977 -0.0664 -0.2201 -0.2149 0.4351 -37.69 -36.798 74.488 -13.449 -13.13 26.579 -12.572 -12.274 24.847 1 B 11 0.9983 0.0235 0.0538 -0.0226 0.9996 -0.0182 -0.0542 0.017 0.9984 -0.0448 0.009 0.0358 -23.887 4.784 19.103 -8.523 1.707 6.816 -7.968 1.596 6.372 2 H 1 0.5158 0.083 0.8527 0.8357 0.1706 -0.5221 -0.1888 0.9818 0.0186 -0.0209 -0.0042 0.025 -2.8 -0.558 3.358 -0.999 -0.199 1.198 -0.934 -0.186 1.12 3 C 13 -0.5424 0.813 0.2119 0.461 0.0772 0.884 0.7023 0.5772 -0.4167 -0.021 -0.0164 0.0374 -0.81 -0.631 1.441 -0.289 -0.225 0.514 -0.27 -0.211 0.481 4 N 14 0.4844 0.0518 0.8733 -0.335 0.9331 0.1305 0.8082 0.3558 -0.4693 -0.0043 -0.0011 0.0054 -0.573 -0.145 0.718 -0.205 -0.052 0.256 -0.191 -0.048 0.24 5 C 13 0.4665 0.1087 0.8778 0.0926 0.981 -0.1707 0.8797 -0.1609 -0.4476 -0.0049 -0.0021 0.007 -0.654 -0.288 0.942 -0.233 -0.103 0.336 -0.218 -0.096 0.314 6 C 13 0.3954 0.8692 -0.2969 0.5123 0.0596 0.8567 0.7624 -0.4908 -0.4217 -0.0205 -0.0148 0.0354 -0.792 -0.572 1.364 -0.282 -0.204 0.487 -0.264 -0.191 0.455 7 N 14 0.4952 0.0626 0.8665 -0.2628 0.9615 0.0807 0.8281 0.2677 -0.4926 -0.0235 -0.0167 0.0402 -3.152 -2.242 5.394 -1.125 -0.8 1.925 -1.052 -0.748 1.799 8 C 13 0.8307 -0.4825 -0.2777 0.5299 0.5327 0.6599 -0.1705 -0.6953 0.6982 -0.0027 -0.0019 0.0047 -0.367 -0.258 0.625 -0.131 -0.092 0.223 -0.122 -0.086 0.209 9 C 13 0.711 -0.5337 -0.4579 0.2915 -0.369 0.8826 0.64 0.761 0.1068 -0.0028 -0.0015 0.0043 -0.381 -0.2 0.581 -0.136 -0.071 0.207 -0.127 -0.067 0.194 10 C 13 0.5081 0.0741 0.8581 0.7346 -0.5574 -0.3868 0.4497 0.8269 -0.3376 -0.0181 -0.0084 0.0264 -9.632 -4.48 14.112 -3.437 -1.599 5.035 -3.213 -1.494 4.707 11 H 1 -0.5103 0.7266 0.4601 0.8568 0.3836 0.3447 -0.0739 -0.5701 0.8183 -0.0026 -0.0022 0.0048 -1.374 -1.164 2.539 -0.49 -0.415 0.906 -0.458 -0.388 0.847 12 H 1 -0.0682 0.523 0.8496 0.9953 -0.0233 0.0942 0.0691 0.852 -0.5189 -0.0017 -0.0014 0.0031 -0.921 -0.76 1.681 -0.329 -0.271 0.6 -0.307 -0.253 0.561 13 H 1 -0.1865 0.7775 0.6006 0.9011 -0.1082 0.4199 -0.3915 -0.6195 0.6804 -0.0015 -0.0013 0.0028 -0.809 -0.707 1.516 -0.289 -0.252 0.541 -0.27 -0.236 0.506 14 H 1 0.7094 -0.6842 -0.1692 -0.0763 -0.3132 0.9466 0.7007 0.6586 0.2744 -0.0027 -0.0022 0.0049 -1.434 -1.189 2.622 -0.512 -0.424 0.936 -0.478 -0.397 0.875 15 H 1 -0.6669 0.7327 -0.1359 -0.0444 0.1429 0.9887 0.7438 0.6654 -0.0627 -0.0015 -0.0013 0.0029 -0.824 -0.704 1.528 -0.294 -0.251 0.545 -0.275 -0.235 0.51 16 H 1 0.7892 -0.4186 0.4493 -0.449 0.1059 0.8872 0.419 0.902 0.1044 -0.0017 -0.0014 0.0032 -0.932 -0.764 1.696 -0.333 -0.272 0.605 -0.311 -0.255 0.566 17 H 1 0.4916 0.0554 0.869 0.0606 0.9934 -0.0976 0.8687 -0.1007 -0.485 -0.0157 -0.0096 0.0253 -2.108 -1.288 3.396 -0.752 -0.46 1.212 -0.703 -0.43 1.133 18 C 13 0.5572 0.6159 -0.5569 0.3077 0.4698 0.8274 0.7713 -0.6324 0.0723 -0.0022 -0.0015 0.0038 -0.302 -0.203 0.505 -0.108 -0.073 0.18 -0.101 -0.068 0.169 19 C 13 0.7837 0.5946 -0.1799 0.4996 -0.4312 0.7513 -0.3691 0.6786 0.635 -0.0022 -0.0017 0.0039 -0.291 -0.228 0.519 -0.104 -0.081 0.185 -0.097 -0.076 0.173 20 C 13 0.505 0.0593 0.8611 0.6271 0.6602 -0.4133 -0.593 0.7487 0.2962 -0.0124 -0.0057 0.0182 -6.642 -3.043 9.685 -2.37 -1.086 3.456 -2.216 -1.015 3.231 21 H 1 0.5704 0.8126 -0.1199 -0.1512 0.2474 0.957 0.8073 -0.5277 0.264 -0.0022 -0.002 0.0042 -1.199 -1.049 2.248 -0.428 -0.374 0.802 -0.4 -0.35 0.75 22 H 1 0.6686 0.56 0.4892 -0.4439 -0.2272 0.8668 -0.5966 0.7967 -0.0967 -0.0014 -0.0012 0.0026 -0.759 -0.651 1.41 -0.271 -0.232 0.503 -0.253 -0.217 0.47 23 H 1 0.5178 0.79 0.3282 -0.1252 -0.3095 0.9426 0.8463 -0.5292 -0.0614 -0.0013 -0.0012 0.0025 -0.707 -0.616 1.323 -0.252 -0.22 0.472 -0.236 -0.205 0.441 24 H 1 0.3285 0.7853 -0.5248 0.9183 -0.1356 0.372 -0.221 0.6041 0.7657 -0.0022 -0.0019 0.0041 -1.162 -1.018 2.18 -0.415 -0.363 0.778 -0.388 -0.34 0.727 25 H 1 0.1116 -0.6874 0.7176 0.8446 0.4461 0.296 -0.5237 0.5731 0.6304 -0.0013 -0.0011 0.0025 -0.701 -0.61 1.311 -0.25 -0.218 0.468 -0.234 -0.203 0.437 26 H 1 0.075 -0.4709 0.879 0.9578 0.2794 0.068 -0.2777 0.8368 0.472 -0.0014 -0.0012 0.0026 -0.75 -0.646 1.395 -0.267 -0.23 0.498 -0.25 -0.215 0.465 27 H 1 0.4871 0.056 0.8715 0.3027 0.9253 -0.2286 0.8192 -0.3752 -0.4338 -0.0019 -0.0015 0.0033 -0.249 -0.195 0.444 -0.089 -0.07 0.158 -0.083 -0.065 0.148 28 C 13 0.3836 0.5079 0.7713 0.0877 0.8114 -0.5779 0.9193 -0.2893 -0.2667 -0.001 -8.0E-4 0.0018 -0.532 -0.403 0.935 -0.19 -0.144 0.334 -0.177 -0.135 0.312 29 H 1 0.4856 -0.3945 0.7801 0.4864 0.8634 0.1339 0.7264 -0.3144 -0.6112 -0.001 -7.0E-4 0.0017 -0.533 -0.399 0.932 -0.19 -0.142 0.332 -0.178 -0.133 0.311 30 H 1 0.4879 0.0645 0.8705 0.0232 0.996 -0.0868 0.8726 -0.0626 -0.4844 -9.0E-4 -6.0E-4 0.0014 -0.472 -0.299 0.771 -0.168 -0.107 0.275 -0.157 -0.1 0.257 31 H 1 0.4816 0.0918 0.8716 -0.5629 0.7946 0.2274 0.6717 0.6001 -0.4344 -0.0023 -0.0015 0.0037 -0.302 -0.197 0.5 -0.108 -0.07 0.178 -0.101 -0.066 0.167 32 C 13 0.3291 0.5894 0.7377 -0.6812 0.6892 -0.2469 0.654 0.4213 -0.6283 -0.0012 -8.0E-4 0.002 -0.629 -0.42 1.048 -0.224 -0.15 0.374 -0.21 -0.14 0.35 33 H 1 0.4933 -0.4768 0.7275 -0.1953 0.7544 0.6267 0.8477 0.4512 -0.2791 -0.0012 -8.0E-4 0.002 -0.621 -0.436 1.057 -0.222 -0.156 0.377 -0.207 -0.145 0.353 34 H 1 0.4869 0.0736 0.8704 -0.2228 0.9739 0.0423 0.8446 0.2146 -0.4906 -0.001 -6.0E-4 0.0015 -0.513 -0.301 0.814 -0.183 -0.107 0.29 -0.171 -0.1 0.271 35 H 1 -0.4446 -0.2869 0.8485 0.8765 0.0558 0.4781 -0.1846 0.9563 0.2267 -0.0147 -0.0036 0.0182 -1.966 -0.478 2.444 -0.702 -0.171 0.872 -0.656 -0.16 0.815 36 C 13 -0.4238 0.9056 -0.016 0.8074 0.3697 -0.4598 0.4105 0.2078 0.8879 -0.0165 -0.0071 0.0236 -2.212 -0.958 3.17 -0.789 -0.342 1.131 -0.738 -0.32 1.057 37 C 13 0.1359 0.958 0.2526 0.0329 -0.2592 0.9653 0.9902 -0.1229 -0.0668 -0.0161 -0.007 0.0231 -2.165 -0.939 3.103 -0.772 -0.335 1.107 -0.722 -0.313 1.035 38 C 13 -0.4365 -0.2014 0.8769 -0.231 0.967 0.1071 0.8695 0.1558 0.4687 -0.0118 -3.0E-4 0.0122 -1.585 -0.047 1.632 -0.566 -0.017 0.582 -0.529 -0.016 0.544 39 C 13 -0.3386 -0.3508 0.8731 0.8316 -0.5457 0.1032 0.4402 0.761 0.4765 -0.0086 -0.0016 0.0101 -4.575 -0.83 5.405 -1.633 -0.296 1.929 -1.526 -0.277 1.803 40 H 1 -0.5666 -0.2091 0.797 -0.0761 0.9764 0.2021 0.8204 -0.0539 0.5692 -0.0114 -0.0 0.0114 -1.524 -0.004 1.528 -0.544 -0.001 0.545 -0.508 -0.001 0.51 41 C 13 -0.5392 -0.3781 0.7525 0.4302 0.6445 0.6321 0.724 -0.6646 0.1848 -0.0083 -0.002 0.0103 -4.422 -1.081 5.503 -1.578 -0.386 1.964 -1.475 -0.36 1.836 42 H 1 -0.104 0.9921 0.0703 0.8532 0.0527 0.5188 -0.511 -0.114 0.852 -0.0076 -0.0032 0.0108 -1.022 -0.426 1.448 -0.365 -0.152 0.517 -0.341 -0.142 0.483 43 C 13 -0.5169 -0.1305 0.8461 -0.4048 0.9081 -0.1073 0.7543 0.398 0.5222 -0.0017 -0.001 0.0027 -0.889 -0.552 1.441 -0.317 -0.197 0.514 -0.297 -0.184 0.481 44 H 1 -0.4696 -0.1493 0.8701 0.1781 0.9493 0.259 0.8647 -0.2767 0.4192 -0.0016 -0.001 0.0026 -0.858 -0.553 1.411 -0.306 -0.197 0.503 -0.286 -0.184 0.471 45 H 1 2.93443054e+00 2.02387219e-01 -1.16696404e+00 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 5 1 6 7 6 6 7 6 6 6 1 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.031728751 0.003984482 -0.014947600 -0.013054214 -0.007041385 0.009060557 -0.011690417 0.006531077 -0.005686379 -0.004400725 -0.035283131 -0.041054837 -0.002424236 0.012742307 0.010790479 0.009549283 -0.013994913 -0.004803387 0.012158658 0.040503525 0.053683677 -0.006341886 0.000837603 -0.006390199 0.013568971 0.018043039 -0.004687088 -0.010163739 -0.006674091 0.019306471 0.010095707 -0.010322832 0.000207981 -0.001684668 -0.002009594 0.010064222 0.002382460 -0.008819587 -0.006294883 -0.013602115 0.014832485 -0.005074654 0.007484037 0.007198064 0.001271603 -0.018132199 0.010056924 -0.000572266 0.002746618 -0.008513957 -0.006600023 -0.007256876 0.008854296 0.001556683 -0.009032903 -0.018439098 0.006601830 0.013540128 0.005136667 -0.016082821 0.010097414 -0.001103629 0.009793530 0.007747911 -0.001083665 -0.007263305 0.003075210 0.005957990 0.008828472 -0.012771751 0.002085759 -0.006978173 -0.001318746 -0.010203474 0.001804688 -0.010473076 0.004531163 -0.009382597 0.002793290 0.005639228 0.009071858 -0.033305689 0.035082833 0.003202537 -0.004271401 -0.018709168 0.002083116 0.012420705 -0.001287647 -0.014681842 0.012361552 0.001203244 0.013515564 -0.020834211 -0.017899160 -0.039255942 0.012420296 0.009997039 0.001370170 -0.001418007 -0.004455151 0.015350171 0.014047645 -0.012871257 0.000601933 0.001233394 -0.037305825 0.031456692 0.003076432 0.006604758 -0.007709309 -0.000065042 0.008785349 -0.005013365 0.001366753 -0.001484637 -0.006422899 -0.000917745 0.004072618 0.001183337 -0.001024854 0.005921013 0.002294443 0.000313672 -0.000903135 -0.004181343 0.000719554 0.004954725 -0.004539630 -0.000726359 0.001519302 0.003496488 0.000384773 -0.003379048 -0.001873615 -0.000402357 -0.003291107 0.002899655 0.053683677 0.013251023 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7541 0.7544 0.7544 0.7577 0.7623 0.7639 0.7618 0.7594 0.7624 0.7647 0.7640 0.7643 0.7634 0.7638 0.7635 0.7634 0.7633 0.7634 0.7634 open 1 1 1 -797.017540923960 -797.017545022207 -0.000004098247 -797.017545320664 -0.000000298457 -797.017545330950 -0.000000010286 -797.017545333311 -0.000000002362 -797.017545333507 -0.000000000196 -797.017545333566 -0.000000000059 -797.017545333579 -0.000000000013 -797.017545334 8 0.7634 7.874500737263e+02 -4.987502442859e+03 1.830391148052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572483202 LenY= 1572297861 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. 0.7634 (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 B H C N C C N C C C H H H H H H H C C C H H H H H H H C H H H C H H H C C C C H C H C H H H 11 1 13 14 13 13 14 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.04993 -0.00720 -0.02961 0.04805 -0.00447 -0.00198 0.06171 0.00248 0.00210 0.00319 0.00031 -0.00003 0.00023 0.00019 -0.00009 -0.00006 0.00006 0.00024 0.00447 0.00520 -0.00025 -0.00007 0.00039 0.00029 -0.00005 -0.00002 -0.00011 -0.00127 0.00015 0.00079 0.00013 -0.00113 0.00080 0.00084 -0.00005 -0.03875 0.02517 0.02451 -0.01358 -0.00130 -0.01318 -0.00140 0.01815 0.00067 0.00066 -0.00146 71.61957 -32.17601 -33.28910 15.52417 -5.02648 -2.22722 19.93896 2.78581 2.36490 3.58120 1.36947 -0.15098 1.04345 0.84811 -0.40625 -0.26998 0.25759 0.27409 5.02776 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2.25622 2.26445 2.27528 2.27770 2.28901 2.30563 2.31194 2.33200 2.35055 2.36560 2.37453 2.39557 2.40221 2.42233 2.42357 2.43521 2.45207 2.45747 2.46437 2.47025 2.47811 2.49145 2.50288 2.51919 2.52380 2.52711 2.55010 2.56713 2.57258 2.58616 2.59730 2.60921 2.62730 2.64534 2.65309 2.66673 2.67100 2.68116 2.70063 2.71615 2.72481 2.73033 2.76097 2.76857 2.78013 2.79803 2.80691 2.81977 2.82642 2.83598 2.84530 2.84817 2.88410 2.93682 2.94374 2.96681 2.97353 2.98957 2.99027 2.99259 3.00193 3.00661 3.01582 3.02305 3.03499 3.04607 3.05346 3.06215 3.07001 3.09452 3.12296 3.13246 3.13804 3.16388 3.16841 3.18262 3.23860 3.30225 3.35371 3.43749 3.44348 3.52927 3.72615 2-A. 1.93453161e+00 1.06391488e+00 -1.60074680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9171 2.7042 -0.4069 5.6264 -116.0474 -117.1391 -123.8260 -4.8963 -2.1986 -1.1925 2.9568 1.8651 -4.8219 -4.8963 -2.1986 -1.1925 54.9512 22.3186 -4.4063 30.1058 6.9818 -4.1515 5.6069 7.2280 2.4327 7.2648 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -797.0175453 0.763428 0. 0.750155 8.488E-9 9.758E-6 -1.0589371,4.1774824,-3.1185453,-0.4780899,0.86958,3.3733761 C01 [X(C17H26B1N2)] 1.5106069 -1.2172606 1.0659712 -0.000021423 0.000009383 -0.000008968 -0.000008025 -0.000005347 -0.000007720 0.000016293 -0.000008802 0.000048454 0.000001063 0.000013480 -0.000011411 0.000009990 -0.000031728 -0.000021617 -0.000014175 0.000018881 0.000040732 -0.000005827 -0.000008726 -0.000024364 0.000008819 -0.000005419 -0.000020622 0.000001043 0.000003221 0.000013663 -0.000000010 -0.000004230 0.000002535 -0.000002128 0.000009828 0.000006267 0.000003626 -0.000002715 -0.000001344 -0.000000637 0.000006162 -0.000005068 -0.000003832 0.000009955 -0.000001842 -0.000001982 -0.000000764 -0.000001116 0.000013665 -0.000006006 0.000001446 -0.000005104 0.000002814 0.000001244 -0.000002383 -0.000020834 0.000011116 -0.000000416 0.000000735 -0.000001838 -0.000006432 0.000001414 0.000004990 0.000000419 0.000005194 -0.000003780 -0.000002665 0.000003237 -0.000000075 -0.000001090 0.000001945 -0.000000319 0.000007271 -0.000001109 0.000000190 0.000002734 0.000002343 -0.000001525 0.000003526 -0.000003991 0.000007088 0.000000451 0.000001158 -0.000004675 0.000016080 0.000003213 -0.000020191 -0.000008287 -0.000006859 -0.000001619 -0.000001865 -0.000005127 0.000011158 -0.000002082 0.000003658 -0.000006612 0.000000134 0.000002086 0.000007960 0.000004330 0.000008647 0.000003306 -0.000000024 -0.000007589 -0.000013654 -0.000005966 -0.000001179 0.000006158 0.000014441 -0.000009357 0.000005638 -0.000003528 0.000020979 -0.000007705 -0.000006844 0.000006879 0.000001066 0.000000989 -0.000007589 0.000002659 0.000005095 -0.000001365 -0.000001359 0.000001610 0.000000838 -0.000002594 -0.000002196 0.000003799 -0.000004474 -0.000004687 -0.000002132 -0.000001069 -0.000000196 0.000001107 -0.000000710 -0.000002142 -0.000001318 0.000001178 0.000002368 0.000001231 -0.000000579 243.0062999999999 AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:.0131,.2759,-.5746;-.8477,-.5122,-.9121;1.2489,-.3005,.1291;2.0834,.2912,1.056;2.8117,-1.795,.8225;3.0416,-.6252,1.4832;1.7234,-1.5865,-.0156;1.6935,1.5105,1.7786;2.8056,2.5522,1.8571;1.0757,1.17,3.1339;.8969,1.9441,1.1674;3.2806,2.6907,.8756;2.372,3.5168,2.1583;3.5832,2.297,2.5903;.2458,.4603,3.0029;1.8033,.7287,3.8312;.6748,2.0823,3.5996;1.1082,-2.5387,-.9424;.1871,-3.5094,-.2084;2.1109,-3.2307,-1.8641;.478,-1.9038,-1.5786;-.5609,-2.954,.3751;-.3438,-4.1475,-.9305;.745,-4.1666,.4765;2.8307,-2.5073,-2.2739;2.6653,-4.0397,-1.3696;1.5666,-3.6792,-2.7077;3.5791,-3.0723,.9162;2.9118,-3.9424,.9886;4.2408,-3.2277,.0505;4.2065,-3.067,1.8162;4.1479,-.3068,2.4332;4.8473,.4273,2.0045;3.7836,.0989,3.3876;4.721,-1.2145,2.6589;-.1983,1.7835,-.9391;.8677,2.6826,-1.1684;-1.4994,2.302,-1.1174;.6533,4.0129,-1.5195;1.8963,2.3182,-1.0823;-1.7237,3.6318,-1.4641;-2.355,1.6362,-.973;-.6474,4.4988,-1.663;1.5061,4.6751,-1.6918;-2.747,3.9976,-1.5839;-.8208,5.542,-1.9378; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 132 C1[X(C17H26BN2)] 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 0 243.0062999999999 AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:.0131,.2759,-.5746;-.8477,-.5122,-.9121;1.2489,-.3005,.1291;2.0834,.2912,1.056;2.8117,-1.795,.8225;3.0416,-.6252,1.4832;1.7234,-1.5865,-.0156;1.6935,1.5105,1.7786;2.8056,2.5522,1.8571;1.0757,1.17,3.1339;.8969,1.9441,1.1674;3.2806,2.6907,.8756;2.372,3.5168,2.1583;3.5832,2.297,2.5903;.2458,.4603,3.0029;1.8033,.7287,3.8312;.6748,2.0823,3.5996;1.1082,-2.5387,-.9424;.1871,-3.5094,-.2084;2.1109,-3.2307,-1.8641;.478,-1.9038,-1.5786;-.5609,-2.954,.3751;-.3438,-4.1475,-.9305;.745,-4.1666,.4765;2.8307,-2.5073,-2.2739;2.6653,-4.0397,-1.3696;1.5666,-3.6792,-2.7077;3.5791,-3.0723,.9162;2.9118,-3.9424,.9886;4.2408,-3.2277,.0505;4.2065,-3.067,1.8162;4.1479,-.3068,2.4332;4.8473,.4273,2.0045;3.7836,.0989,3.3876;4.721,-1.2145,2.6589;-.1983,1.7835,-.9391;.8677,2.6826,-1.1684;-1.4994,2.302,-1.1174;.6533,4.0129,-1.5195;1.8963,2.3182,-1.0823;-1.7237,3.6318,-1.4641;-2.355,1.6362,-.973;-.6474,4.4988,-1.663;1.5061,4.6751,-1.6918;-2.747,3.9976,-1.5839;-.8208,5.542,-1.9378; 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 11 1 12 14 12 12 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 3 1 0 2 0 0 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "61_radical_opt.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 1 1 1 3 3 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 18 18 18 19 19 19 20 20 20 28 28 28 32 32 32 36 36 37 37 38 38 39 39 41 41 43 2 3 36 4 7 6 8 6 7 28 32 18 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 29 30 31 33 34 35 37 38 39 40 41 42 43 44 43 45 46 1.215 1.5345 1.5653 1.3805 1.3784 1.393 1.4699 1.363 1.3894 1.493 1.4925 1.4643 1.5258 1.5279 1.0937 1.0992 1.0996 1.0987 1.0998 1.1002 1.0999 1.5263 1.5277 1.0977 1.0993 1.1001 1.101 1.0997 1.0983 1.0996 1.0989 1.1007 1.0972 1.1008 1.0992 1.097 1.4132 1.4119 1.3925 1.0946 1.3924 1.0938 1.3959 1.0934 1.3964 1.0932 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 3 1 1 4 3 3 6 6 6 7 4 4 5 3 3 5 4 4 4 9 9 10 8 8 8 12 12 13 8 8 8 15 15 16 7 7 7 19 19 20 18 18 18 22 22 23 18 18 18 25 25 26 5 5 5 29 29 30 6 6 6 33 33 34 1 1 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 3 36 36 4 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2 2 36 36 2 2 3 3 1 1 7 7 1 1 4 4 3 3 8 8 3 3 3 6 6 6 7 7 28 28 6 6 28 28 6 6 6 7 7 7 4 4 4 5 5 5 3 3 3 5 5 5 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 7 7 7 20 20 20 21 21 21 7 7 7 19 19 19 21 21 21 1 1 38 38 1 1 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 3 3 3 3 36 36 36 36 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 7 28 28 28 28 28 28 32 32 32 32 32 32 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 4 7 4 7 37 38 37 38 6 8 6 8 5 18 5 18 5 32 5 32 9 10 11 9 10 11 4 32 4 32 3 18 3 18 29 30 31 29 30 31 33 34 35 33 34 35 19 20 21 19 20 21 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -151.3884 25.7655 31.1202 -151.7259 -150.947 26.0601 26.5295 -156.4633 176.8384 16.0318 -0.7584 -161.565 -176.583 3.2968 1.1358 -178.9844 0.1076 176.8219 160.0714 -23.2144 -135.6963 94.862 -19.8516 66.5567 -62.885 -177.5986 0.5905 -175.9651 178.9207 2.3652 -1.0971 179.0321 -179.4997 0.6295 135.5591 -103.2044 16.5864 -46.3804 74.8561 -165.3531 -64.7763 56.3073 176.1693 111.2414 -127.675 -7.813 -100.4479 130.0211 14.6326 79.4093 -50.1217 -165.5102 46.4822 164.8532 -75.7113 174.5699 -67.059 52.3764 -67.8899 50.4812 169.9166 -53.8904 67.181 -172.7556 176.7653 -62.1633 57.9002 59.2448 -179.6839 -59.6204 54.8539 174.1902 -65.8503 -175.5336 -56.1973 63.7622 -57.69 61.6463 -178.3942 -44.59 77.962 -163.0441 -173.0031 -50.4511 68.5428 68.7738 -168.6742 -49.6803 178.593 -0.4573 1.4659 -177.5844 -178.8854 1.4151 -1.6731 178.6274 -0.3283 -179.7792 178.723 -0.7279 0.7468 -179.4221 -179.5551 0.276 -0.679 179.9673 178.7714 -0.5822 0.4755 179.8291 -179.3556 -0.0019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00193 0.00236 0.00259 0.00278 0.00316 0.00414 0.00549 0.00651 0.00683 0.00821 0.01316 0.01412 0.01551 0.01750 0.01823 0.01863 0.01972 0.02191 0.02450 0.02536 0.02699 0.02818 0.02933 0.03044 0.03519 0.03603 0.03917 0.04100 0.04323 0.04354 0.04421 0.04467 0.04565 0.04569 0.04620 0.04637 0.05250 0.05326 0.05581 0.05644 0.05692 0.05721 0.05741 0.05861 0.10018 0.10941 0.11461 0.11973 0.12003 0.12076 0.12111 0.12166 0.12204 0.12360 0.12417 0.12580 0.12677 0.12712 0.12990 0.13452 0.13479 0.14435 0.14516 0.14572 0.14838 0.14889 0.14946 0.14982 0.15253 0.15497 0.16691 0.18820 0.18975 0.19141 0.19286 0.19420 0.19921 0.20412 0.21508 0.22011 0.23026 0.23274 0.24053 0.25576 0.28409 0.28713 0.29542 0.29789 0.30223 0.30296 0.31569 0.32870 0.33174 0.33718 0.34290 0.34396 0.34434 0.34559 0.34581 0.34625 0.34651 0.34685 0.34690 0.34719 0.34800 0.34858 0.34891 0.34943 0.35006 0.35118 0.35258 0.35349 0.35630 0.35649 0.35774 0.36015 0.36105 0.36152 0.36399 0.39631 0.40631 0.41285 0.42483 0.47223 0.47556 0.47962 0.49607 0.52095 0.55817 0.56579 0.61137 Angle between quadratic step and forces= 75.97 degrees. 1 2 0.00056332 0.00000024 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.29594 2.89974 2.95802 2.60874 2.60474 2.63244 2.77779 2.57578 2.62558 2.82134 2.82047 2.76707 2.88342 2.88727 2.06675 2.07721 2.07801 2.07633 2.07827 2.07903 2.07855 2.88430 2.88691 2.07433 2.07734 2.07898 2.08064 2.07816 2.07556 2.07802 2.07655 2.07997 2.07338 2.08023 2.07720 2.07294 2.67065 2.66806 2.63138 2.06855 2.63126 2.06697 2.63786 2.06616 2.63877 2.06592 2.06471 2.04237 2.05376 2.18627 2.25712 2.18903 1.83622 1.91743 2.12388 2.18628 1.87099 2.23595 2.17585 1.87545 2.17091 2.23519 1.92447 2.12761 2.23110 1.98044 1.93745 1.82067 1.98364 1.86393 1.86452 1.93370 1.90247 1.97307 1.88013 1.89582 1.87557 1.92114 1.96503 1.91568 1.89203 1.88671 1.88119 1.94195 1.98301 1.80489 1.98031 1.87562 1.86418 1.92261 1.92237 1.95298 1.88927 1.89255 1.88240 1.93525 1.97509 1.89931 1.89862 1.88216 1.87014 1.94926 1.96107 1.91900 1.88081 1.87237 1.87768 1.94474 1.96675 1.91962 1.87814 1.87549 1.87538 2.15151 2.10318 2.02741 2.13247 2.07627 2.07433 2.13022 2.07218 2.08078 2.09662 2.09249 2.09403 2.09929 2.09174 2.09216 2.07997 2.10149 2.10167 -2.64223 0.44969 0.54315 -2.64812 -2.63452 0.45483 0.46303 -2.73080 3.08641 0.27981 -0.01324 -2.81984 -3.08195 0.05754 0.01982 -3.12387 0.00188 3.08612 2.79377 -0.40517 -2.36835 1.65566 -0.34648 1.16163 -1.09755 -3.09968 0.01031 -3.07117 3.12276 0.04128 -0.01915 3.12470 -3.13286 0.01099 2.36595 -1.80126 0.28949 -0.80949 1.30649 -2.88596 -1.13056 0.98275 3.07474 1.94153 -2.22835 -0.13636 -1.75315 2.26930 0.25539 1.38595 -0.87479 -2.88870 0.81127 2.87723 -1.32141 3.04682 -1.17040 0.91414 -1.18490 0.88106 2.96560 -0.94056 1.17253 -3.01515 3.08514 -1.08495 1.01055 1.03402 -3.13608 -1.04057 0.95738 3.04019 -1.14930 -3.06364 -0.98083 1.11286 -1.00688 1.07593 -3.11357 -0.77824 1.36069 -2.84566 -3.01947 -0.88054 1.19630 1.20033 -2.94392 -0.86708 3.11704 -0.00798 0.02558 -3.09943 -3.12214 0.02470 -0.02920 3.11764 -0.00573 -3.13774 3.11930 -0.01271 0.01303 -3.13151 -3.13383 0.00482 -0.01185 3.14102 3.12015 -0.01016 0.00830 3.13861 -3.13034 -0.00003 0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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9.536929 9.302110 9.638783 7.928874 7.760062 8.031201 8.952121 2.845837 2.416345 2.418562 1.395897 3.400376 1.396378 3.403951 0.000000 4.778083 5.749536 5.304619 5.206000 7.063249 6.366459 6.485779 4.700453 4.334829 5.979860 4.000649 3.698398 4.112813 5.320377 6.433729 6.794554 5.950837 7.263537 8.421817 7.930827 6.659744 8.169985 9.046544 9.135480 7.326703 8.797517 8.416074 8.433367 9.133602 8.542196 8.918462 6.986740 6.547548 7.206167 7.997034 3.439946 2.156812 3.872231 1.093363 2.465582 3.401777 4.965888 2.160843 0.000000 4.742097 4.939339 6.113502 6.636130 8.381193 8.017765 7.322983 6.099992 6.690343 6.698141 5.006438 6.639850 6.359182 7.770855 6.519743 7.791866 6.499597 7.615555 8.176543 8.713585 6.725118 7.545965 8.517335 9.115568 8.596516 9.692135 8.877097 9.810833 10.083822 10.183565 10.479484 9.066620 9.126640 9.086394 10.046803 3.437119 3.868781 2.156192 3.400920 4.963026 1.093238 2.470464 2.160022 4.308003 0.000000 5.503164 6.140530 6.533782 6.705771 8.639798 8.040841 7.809175 6.032129 6.040792 6.959365 5.053509 5.732874 5.574381 7.101314 7.167344 7.958291 6.698391 8.367111 9.270059 9.249898 7.566732 8.809020 9.753340 10.126052 8.845162 10.211987 9.556252 10.085122 10.604231 10.318925 10.652720 8.831854 8.592356 8.898681 9.873784 3.938428 3.408681 3.410382 2.164750 4.302015 2.165292 4.305791 1.092595 2.495257 2.494047 0.000000 C17H26BN2(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 0 243.0062999999999 AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.707,-1.2622,.4648;-.4468,-2.3101,1.0218;.4708,-.3334,.1416;.495,1.0424,.03;2.5946,.3701,-.2479;1.7977,1.4751,-.2074;1.7757,-.7345,-.0488;-.5951,1.8787,.5524;-1.0263,2.9841,-.4071;-.2753,2.3792,1.9601;-1.4418,1.1926,.645;-1.151,2.59,-1.4256;-1.9979,3.3825,-.081;-.3196,3.8248,-.4402;-.0283,1.531,2.6152;.5668,3.087,1.9758;-1.1528,2.8917,2.3809;2.1622,-2.1467,-.0266;2.7803,-2.5305,1.3151;3.0058,-2.5693,-1.2281;1.2034,-2.6745,-.1106;2.0949,-2.2736,2.1352;2.9681,-3.6139,1.3497;3.7383,-2.0161,1.488;2.5878,-2.1661,-2.1619;4.0567,-2.2599,-1.1484;2.9955,-3.6665,-1.3006;4.0653,.3032,-.496;4.5649,-.3788,.2059;4.3029,-.0324,-1.5169;4.5133,1.2956,-.3607;2.1828,2.8969,-.4483;1.7428,3.2801,-1.3817;1.8689,3.565,.3662;3.2728,2.9796,-.54;-2.2015,-.992,.0857;-2.5903,-.1956,-1.0152;-3.2469,-1.6009,.8135;-3.927,.0064,-1.349;-1.8154,.2657,-1.6356;-4.5864,-1.4013,.49;-2.9923,-2.2449,1.6602;-4.9362,-.591,-.5921;-4.1854,.6271,-2.2112;-5.3673,-1.8834,1.0841;-5.9865,-.4351,-.8496; 0.4906580 0.2353783 0.1823792 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= 429 429 429 429 429 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -797.017545333579 -797.017545334 1 0.7634 7.874500737996e+02 -4.987502439678e+03 1.830391144798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572483202 LenY= 1572297861 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. 0.7634 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 13905 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= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.95D-14 1.00D-09 XBig12= 2.95D+02 9.18D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.95D-14 1.00D-09 XBig12= 2.49D+01 1.37D+00. 138 vectors produced by pass 2 Test12= 4.95D-14 1.00D-09 XBig12= 6.83D-01 1.42D-01. 138 vectors produced by pass 3 Test12= 4.95D-14 1.00D-09 XBig12= 9.87D-03 1.52D-02. 138 vectors produced by pass 4 Test12= 4.95D-14 1.00D-09 XBig12= 1.11D-04 1.11D-03. 138 vectors produced by pass 5 Test12= 4.95D-14 1.00D-09 XBig12= 9.82D-07 1.23D-04. 138 vectors produced by pass 6 Test12= 4.95D-14 1.00D-09 XBig12= 8.57D-09 7.40D-06. 64 vectors produced by pass 7 Test12= 4.95D-14 1.00D-09 XBig12= 6.38D-11 4.14D-07. 6 vectors produced by pass 8 Test12= 4.95D-14 1.00D-09 XBig12= 4.76D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 4.95D-14 1.00D-09 XBig12= 3.96D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1039 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.705 14.246 212.678 -2.101 -18.153 161.895 286.810 5.660 227.218 -2.918 -25.997 197.966 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 B H C N C C N C C C H H H H H H H C C C H H H H H H H C H H H C H H H C C C C H C H C H H H 11 1 13 14 13 13 14 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.04993 -0.00720 -0.02961 0.04805 -0.00447 -0.00198 0.06171 0.00248 0.00210 0.00319 0.00031 -0.00003 0.00023 0.00019 -0.00009 -0.00006 0.00006 0.00024 0.00447 0.00520 -0.00025 -0.00007 0.00039 0.00029 -0.00005 -0.00002 -0.00011 -0.00127 0.00015 0.00079 0.00013 -0.00113 0.00080 0.00084 -0.00005 -0.03876 0.02517 0.02451 -0.01358 -0.00130 -0.01318 -0.00140 0.01815 0.00067 0.00066 -0.00146 71.61953 -32.17598 -33.28892 15.52414 -5.02682 -2.22686 19.93894 2.78583 2.36490 3.58121 1.36947 -0.15098 1.04345 0.84810 -0.40626 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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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7956 40.9854 44.1336 71.3130 81.5173 90.9271 108.9501 152.2254 170.2678 180.8546 189.7193 202.1256 207.9969 229.8811 235.1883 245.2707 251.1881 260.5978 283.8354 291.1929 311.6635 316.9804 349.3309 350.8624 412.2669 420.5171 427.9325 461.7314 472.2460 478.8850 547.9277 587.3449 605.1953 621.4166 625.0914 641.8015 676.4136 700.4196 724.3081 729.9096 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -797.0175453 0.763428 0. 0.750155 4.789E-9 9.756E-6 0.4045652 0.4257698 -796.5917756 -796.5908314 -796.662903 -1.0589452,4.1774934,-3.1185482,-0.4780937,0.8695742,3.3733747 C01 [X(C17H26B1N2)] 1.5106067 -1.2172624 1.0659696 -0.1734893 0.5204208 -0.0518022 0.3328586 0.0000689 0.159672 0.0134529 0.1662912 -0.2075435 -0.2436711 -0.0624607 -0.118411 -0.0814643 -0.2802159 -0.0338051 -0.005667 -0.1315113 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AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:.0131,.2759,-.5746;-.8477,-.5122,-.9121;1.2489,-.3005,.1291;2.0834,.2912,1.056;2.8117,-1.795,.8225;3.0416,-.6252,1.4832;1.7234,-1.5865,-.0156;1.6935,1.5105,1.7786;2.8056,2.5522,1.8571;1.0757,1.17,3.1339;.8969,1.9441,1.1674;3.2806,2.6907,.8756;2.372,3.5168,2.1583;3.5832,2.297,2.5903;.2458,.4603,3.0029;1.8033,.7287,3.8312;.6748,2.0823,3.5996;1.1082,-2.5387,-.9424;.1871,-3.5094,-.2084;2.1109,-3.2307,-1.8641;.478,-1.9038,-1.5786;-.5609,-2.954,.3751;-.3438,-4.1475,-.9305;.745,-4.1666,.4765;2.8307,-2.5073,-2.2739;2.6653,-4.0397,-1.3696;1.5666,-3.6792,-2.7077;3.5791,-3.0723,.9162;2.9118,-3.9424,.9886;4.2408,-3.2277,.0505;4.2065,-3.067,1.8162;4.1479,-.3068,2.4332;4.8473,.4273,2.0045;3.7836,.0989,3.3876;4.721,-1.2145,2.6589;-.1983,1.7835,-.9391;.8677,2.6826,-1.1684;-1.4994,2.302,-1.1174;.6533,4.0129,-1.5195;1.8963,2.3182,-1.0823;-1.7237,3.6318,-1.4641;-2.355,1.6362,-.973;-.6474,4.4988,-1.663;1.5061,4.6751,-1.6918;-2.747,3.9976,-1.5839;-.8208,5.542,-1.9378; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 132 C1[X(C17H26BN2)] 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 0 243.0062999999999 AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:.0131,.2759,-.5746;-.8477,-.5122,-.9121;1.2489,-.3005,.1291;2.0834,.2912,1.056;2.8117,-1.795,.8225;3.0416,-.6252,1.4832;1.7234,-1.5865,-.0156;1.6935,1.5105,1.7786;2.8056,2.5522,1.8571;1.0757,1.17,3.1339;.8969,1.9441,1.1674;3.2806,2.6907,.8756;2.372,3.5168,2.1583;3.5832,2.297,2.5903;.2458,.4603,3.0029;1.8033,.7287,3.8312;.6748,2.0823,3.5996;1.1082,-2.5387,-.9424;.1871,-3.5094,-.2084;2.1109,-3.2307,-1.8641;.478,-1.9038,-1.5786;-.5609,-2.954,.3751;-.3438,-4.1475,-.9305;.745,-4.1666,.4765;2.8307,-2.5073,-2.2739;2.6653,-4.0397,-1.3696;1.5666,-3.6792,-2.7077;3.5791,-3.0723,.9162;2.9118,-3.9424,.9886;4.2408,-3.2277,.0505;4.2065,-3.067,1.8162;4.1479,-.3068,2.4332;4.8473,.4273,2.0045;3.7836,.0989,3.3876;4.721,-1.2145,2.6589;-.1983,1.7835,-.9391;.8677,2.6826,-1.1684;-1.4994,2.302,-1.1174;.6533,4.0129,-1.5195;1.8963,2.3182,-1.0823;-1.7237,3.6318,-1.4641;-2.355,1.6362,-.973;-.6474,4.4988,-1.663;1.5061,4.6751,-1.6918;-2.747,3.9976,-1.5839;-.8208,5.542,-1.9378; chk=61_radical_opt.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 11 1 12 14 12 12 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 3 1 0 2 0 0 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "61_radical_opt.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1110 A 984 A 984 1462 1110 74 73 1572.6859288726 46 46 46 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 -0.0422531256 0.000000 1.214960 0.000000 1.534476 2.350450 0.000000 2.635363 3.620809 1.380488 0.000000 3.751419 4.248072 2.270881 2.222050 0.000000 3.770730 4.569146 2.270003 1.393027 1.363042 0.000000 2.589653 2.927191 1.378367 2.191788 1.389396 2.215472 0.000000 3.144134 4.217711 2.489666 1.469942 3.618141 2.542774 3.579331 0.000000 4.346612 5.514198 3.680735 2.505103 4.468674 3.208020 4.669870 1.525843 0.000000 3.959995 4.785330 3.349856 2.470911 4.141020 3.132507 4.235277 1.527875 2.556033 0.000000 2.568748 3.660799 2.498046 2.037633 4.215010 3.361616 3.814146 1.093677 2.118664 2.120876 0.000000 4.313978 5.522435 3.692217 2.687630 4.510480 3.379560 4.638296 2.174226 1.099214 3.503455 2.514854 0.000000 4.851499 6.002311 4.466729 3.420969 5.494879 4.249763 5.584907 2.151768 1.099635 2.853049 2.373088 1.775785 0.000000 5.181356 6.308006 4.272393 2.937063 4.523760 3.171401 5.032982 2.201862 1.098745 2.802345 3.060242 1.785180 1.772444 0.000000 3.589769 4.179515 3.137463 2.682431 4.052726 3.362186 3.934971 2.167337 3.498753 1.099776 2.448299 4.325475 3.817899 3.831642 0.000000 4.777102 5.573710 3.882290 2.823349 4.054405 2.979836 4.490475 2.199112 2.868194 1.100176 3.064981 3.842826 3.300831 2.677150 1.784360 0.000000 4.596162 5.422613 4.248749 3.414931 5.226128 4.172702 5.256379 2.163460 2.792337 1.099921 2.446166 3.818413 2.648691 3.085992 1.780727 1.777479 0.000000 3.042452 2.816566 2.485414 3.599054 2.563239 3.644633 1.464271 4.913499 6.052789 5.511094 4.958946 5.947346 6.919646 6.479898 5.030220 5.826350 6.493949 0.000000 3.806987 3.247932 3.396795 4.431640 3.300112 4.396431 2.468779 5.605059 6.918558 5.818719 5.668947 7.013277 7.729394 7.285589 5.106293 6.073855 6.782756 1.526303 0.000000 4.284879 4.129199 3.647160 4.575117 3.125694 4.342701 2.504064 5.993526 6.911754 6.739288 6.119000 6.628491 7.859861 7.250087 6.386661 6.943146 7.755138 1.527689 2.553478 0.000000 2.444472 2.034302 2.465975 3.786386 3.350169 4.193059 2.023534 4.940239 6.089215 5.658061 4.745779 5.914981 6.850965 6.683435 5.160725 6.160558 6.537717 1.097690 2.130769 2.123361 0.000000 3.415270 2.775148 3.221328 4.241168 3.594207 4.430534 2.690867 5.194606 6.621828 5.224654 5.171474 6.846197 7.324896 7.046502 4.383325 5.576405 6.106458 2.166656 1.099283 3.497055 2.449381 0.000000 4.452027 3.670068 4.296295 5.434990 4.308606 5.449132 3.415913 6.595606 7.910452 6.841763 6.561039 7.947214 8.698161 8.327491 6.086914 7.145644 7.769761 2.167133 1.100147 2.781642 2.475772 1.782162 0.000000 4.623487 4.221310 3.914219 4.690338 3.164714 4.339294 2.802872 5.901220 7.162041 5.970833 6.151479 7.321950 8.031882 7.368908 5.295313 6.028099 6.986257 2.189826 1.101030 2.866999 3.068391 1.784990 1.779132 0.000000 4.309607 4.400652 3.625780 4.413456 3.177339 4.207449 2.678409 5.818826 6.531840 6.771061 5.949528 6.094325 7.493020 6.878032 6.582757 6.985640 7.759522 2.177350 3.501347 1.099715 2.526412 4.326667 3.817345 3.829874 0.000000 5.127478 4.999410 4.270103 4.997917 3.140898 4.465293 2.956107 6.454469 7.340639 7.067505 6.735668 7.121643 8.344679 7.528358 6.724769 7.108340 8.132270 2.204598 2.787713 1.098338 3.064345 3.825098 3.042847 2.666731 1.787050 0.000000 4.754608 4.368389 4.423078 5.495167 4.190816 5.391321 3.413387 6.861190 7.823272 7.607910 6.861928 7.506877 8.724104 8.237088 7.175692 7.889389 8.589064 2.151057 2.859811 1.099642 2.368916 3.815229 2.650883 3.324384 1.777507 1.768586 0.000000 5.113623 5.430744 3.705674 3.683757 1.492987 2.568819 2.553284 5.030019 5.754914 5.402109 5.693949 5.770893 6.812991 5.624207 5.286249 5.108649 6.496587 3.137580 3.600172 3.148026 4.148004 4.176865 4.467038 3.069606 3.325037 2.644862 4.189372 0.000000 5.351692 5.432587 4.094814 4.314472 2.156128 3.356423 2.823289 5.642921 6.553322 5.840472 6.224351 6.644330 7.569696 6.476569 5.527145 5.579309 6.936803 2.992059 3.007415 3.047186 4.082884 3.662427 3.784649 2.237753 3.565090 2.372958 3.942259 1.098862 0.000000 5.526261 5.847519 4.186423 4.248362 2.165835 3.203735 3.005859 5.650280 6.223462 6.234242 6.259108 6.052322 7.309200 6.115968 6.186941 5.990688 7.314981 3.357663 4.071739 2.863852 4.308743 4.820463 4.777679 3.644632 2.812490 2.271103 3.868178 1.100674 1.776778 0.000000 5.871597 6.286143 4.387164 4.045143 2.133233 2.725853 3.422449 5.222034 5.791338 5.430525 6.040269 5.907054 6.843175 5.455229 5.434803 4.923675 6.493729 4.181970 4.522224 4.238230 5.174905 4.981749 5.423694 3.871145 4.351470 3.670232 5.273513 1.097184 1.768482 1.773396 0.000000 5.146140 6.015737 3.703122 2.552741 2.567925 1.492530 3.675914 3.123304 3.210552 3.480049 4.151805 3.487638 4.224883 2.668945 4.017388 2.919563 4.373889 5.061198 5.737802 5.582508 5.666826 5.780670 6.799961 5.505085 5.360371 5.531108 6.668176 3.205117 4.102709 3.770604 2.828873 0.000000 5.481214 6.466994 4.122526 2.925275 3.237142 2.154015 4.230231 3.342229 2.950486 4.006516 4.313533 2.975253 3.961785 2.331674 4.708632 3.562756 4.763694 5.609109 6.489354 5.986161 6.112543 6.583050 7.515919 6.345622 5.566240 6.008261 7.059100 3.878144 4.885926 4.188683 3.557523 1.100812 0.000000 5.472337 6.348956 4.147515 2.892020 3.333308 2.168280 4.320486 2.991571 3.052419 2.923064 4.082440 3.644255 3.896875 2.346745 3.576915 2.124809 3.693671 5.732669 6.235822 6.439226 6.292907 6.104893 7.328840 5.991802 6.304963 6.403821 7.506092 4.025707 4.779903 4.734106 3.559620 1.099208 1.775439 0.000000 5.902697 6.652563 4.392200 3.434221 2.712002 2.133106 4.034548 4.167290 4.301132 4.381809 5.179284 4.528346 5.306016 3.691829 4.790726 3.696390 5.303372 5.270318 5.834823 5.597799 6.036189 6.011744 6.865747 5.411735 5.438547 5.332612 6.695252 2.791588 3.674923 3.329851 2.099220 1.096953 1.771894 1.770530 0.000000 1.565316 2.385949 2.752881 3.378339 4.996918 4.708081 3.987810 3.322555 4.175325 4.311437 2.379628 4.027214 4.382366 5.198033 4.181716 5.279596 4.631510 4.515301 5.356958 5.597356 3.802958 4.929749 5.932745 6.188467 5.419159 6.503483 6.006957 6.425654 6.795188 6.767331 7.107801 5.884789 5.996792 6.116597 6.792156 0.000000 2.621977 3.635249 3.275308 3.484896 5.271809 4.764263 4.504040 3.277340 3.595375 4.565211 2.449998 3.162272 3.745196 4.653010 4.767039 5.448750 4.809499 5.231659 6.302804 6.082475 4.621134 6.016181 6.940721 7.044985 5.657743 6.961396 6.582526 6.694450 7.260957 6.913388 7.287874 5.715566 5.566935 5.994554 6.684614 1.413248 0.000000 2.585957 2.895983 3.984940 4.647895 6.255761 5.995999 5.169215 4.382694 5.238645 5.097646 3.330279 5.193321 5.214792 6.291197 4.838817 6.153977 5.198588 5.501101 6.119063 6.648516 4.670281 5.543842 6.554870 7.029994 6.573890 7.591153 6.906775 7.668706 7.930110 8.055496 8.365945 7.162685 7.317130 7.284073 8.082074 1.411877 2.397956 0.000000 3.907367 4.806119 4.655969 4.746485 6.623866 6.019286 5.895777 4.268717 4.262381 5.469443 3.399878 3.793014 4.089840 5.330947 5.765308 6.382654 5.471087 6.592632 7.649916 7.396822 5.919574 7.321320 8.242120 8.419999 6.915380 8.301498 7.836678 8.043158 8.641647 8.231699 8.595155 6.818770 6.547082 7.014066 7.831422 2.456104 1.392465 2.778983 0.000000 2.823956 3.945837 2.957034 2.952258 4.624352 4.069000 4.051458 2.979670 3.085787 4.446129 2.489980 2.426580 3.487829 4.041528 4.781642 5.164994 4.844329 4.922347 6.135598 5.607785 4.481383 5.996474 6.844352 6.768106 5.057468 6.410657 6.222439 5.990223 6.671925 6.126711 6.537455 4.931411 4.670335 5.335412 5.869899 2.166481 1.094630 3.395834 2.146659 0.000000 3.881940 4.271392 5.180506 5.657235 7.432984 7.036817 6.419612 5.166522 5.719384 5.919367 4.079372 5.603809 5.469083 6.810528 5.821614 6.993429 5.813344 6.809273 7.498287 7.871357 5.958458 6.935955 7.918695 8.406862 7.686764 8.838795 8.113101 8.872992 9.212621 9.215307 9.528983 8.073252 8.091845 8.145571 9.056541 2.453319 2.775570 1.392403 2.408052 3.869848 0.000000 2.759896 2.625111 4.237166 5.062138 6.456976 6.345904 5.285439 4.896746 5.956624 5.371597 3.905319 6.024053 5.973913 6.956736 4.894361 6.418389 5.503438 5.424390 5.789974 6.665229 4.574291 5.109412 6.123525 6.736736 6.764025 7.587933 6.829409 7.807188 7.918858 8.258913 8.541260 7.593776 7.886699 7.685070 8.449157 2.162009 3.393949 1.093794 3.872672 4.307032 2.149911 0.000000 4.410617 5.070958 5.462684 5.705575 7.599704 7.054236 6.735412 5.123917 5.301280 6.087676 4.113729 5.014178 4.968244 6.390290 6.235153 7.099653 5.939858 7.288863 8.181918 8.209416 6.501324 7.726970 8.682583 9.033583 7.845744 9.163333 8.536556 9.046360 9.536929 9.302110 9.638783 7.928874 7.760062 8.031201 8.952121 2.845837 2.416345 2.418562 1.395897 3.400376 1.396378 3.403951 0.000000 4.778083 5.749536 5.304619 5.206000 7.063249 6.366459 6.485779 4.700453 4.334829 5.979860 4.000649 3.698398 4.112813 5.320377 6.433729 6.794554 5.950837 7.263537 8.421817 7.930827 6.659744 8.169985 9.046544 9.135480 7.326703 8.797517 8.416074 8.433367 9.133602 8.542196 8.918462 6.986740 6.547548 7.206167 7.997034 3.439946 2.156812 3.872231 1.093363 2.465582 3.401777 4.965888 2.160843 0.000000 4.742097 4.939339 6.113502 6.636130 8.381193 8.017765 7.322983 6.099992 6.690343 6.698141 5.006438 6.639850 6.359182 7.770855 6.519743 7.791866 6.499597 7.615555 8.176543 8.713585 6.725118 7.545965 8.517335 9.115568 8.596516 9.692135 8.877097 9.810833 10.083822 10.183565 10.479484 9.066620 9.126640 9.086394 10.046803 3.437119 3.868781 2.156192 3.400920 4.963026 1.093238 2.470464 2.160022 4.308003 0.000000 5.503164 6.140530 6.533782 6.705771 8.639798 8.040841 7.809175 6.032129 6.040792 6.959365 5.053509 5.732874 5.574381 7.101314 7.167344 7.958291 6.698391 8.367111 9.270059 9.249898 7.566732 8.809020 9.753340 10.126052 8.845162 10.211987 9.556252 10.085122 10.604231 10.318925 10.652720 8.831854 8.592356 8.898681 9.873784 3.938428 3.408681 3.410382 2.164750 4.302015 2.165292 4.305791 1.092595 2.495257 2.494047 0.000000 C17H26BN2(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 0 243.0062999999999 AuxInfo=1/0/N:9,10,19,20,32,28,43,39,41,37,38,8,18,6,5,36,3,1,4,7/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46nBHC3NC3C3NCCCHHHHHHHCCCHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;;s4s5;s3s5;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s28;s28;s28;s6;s32;s32;s32;s1;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;/rC:-.707,-1.2622,.4648;-.4468,-2.3101,1.0218;.4708,-.3334,.1416;.495,1.0424,.03;2.5946,.3701,-.2479;1.7977,1.4751,-.2074;1.7757,-.7345,-.0488;-.5951,1.8787,.5524;-1.0263,2.9841,-.4071;-.2753,2.3792,1.9601;-1.4418,1.1926,.645;-1.151,2.59,-1.4256;-1.9979,3.3825,-.081;-.3196,3.8248,-.4402;-.0283,1.531,2.6152;.5668,3.087,1.9758;-1.1528,2.8917,2.3809;2.1622,-2.1467,-.0266;2.7803,-2.5305,1.3151;3.0058,-2.5693,-1.2281;1.2034,-2.6745,-.1106;2.0949,-2.2736,2.1352;2.9681,-3.6139,1.3497;3.7383,-2.0161,1.488;2.5878,-2.1661,-2.1619;4.0567,-2.2599,-1.1484;2.9955,-3.6665,-1.3006;4.0653,.3032,-.496;4.5649,-.3788,.2059;4.3029,-.0324,-1.5169;4.5133,1.2956,-.3607;2.1828,2.8969,-.4483;1.7428,3.2801,-1.3817;1.8689,3.565,.3662;3.2728,2.9796,-.54;-2.2015,-.992,.0857;-2.5903,-.1956,-1.0152;-3.2469,-1.6009,.8135;-3.927,.0064,-1.349;-1.8154,.2657,-1.6356;-4.5864,-1.4013,.49;-2.9923,-2.2449,1.6602;-4.9362,-.591,-.5921;-4.1854,.6271,-2.2112;-5.3673,-1.8834,1.0841;-5.9865,-.4351,-.8496; 0.4906580 0.2353783 0.1823792 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= 1101 1101 1101 1101 1101 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -797.460688163669 -797.657473945222 -0.196785781553 -797.861093829936 -0.203619884714 -797.861355735953 -0.000261906017 -797.861419575907 -0.000063839954 -797.861429829542 -0.000010253635 -797.861430316592 -0.000000487050 -797.861430399259 -0.000000082667 -797.861430426919 -0.000000027660 -797.861430439653 -0.000000012733 -797.861430443839 -0.000000004186 -797.861430444650 -0.000000000811 -797.861430444816 -0.000000000166 -797.861430444860 -0.000000000044 -797.861430444856 0.000000000004 -797.861430445 15 0.7638 7.930705628034e+02 -4.994823468509e+03 1.831247799514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570375810 LenY= 1569142600 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. 0.7638 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 B H C N C C N C C C H H H H H H H C C C H H H H H H H C H H H C H H H C C C C H C H C H H H 11 1 13 14 13 13 14 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.01032 -0.00782 -0.02850 0.02210 -0.00467 -0.00366 0.03351 0.00265 0.00151 0.00174 0.00023 -0.00004 0.00024 0.00018 -0.00012 -0.00008 0.00005 0.00060 0.00306 0.00398 -0.00032 -0.00007 0.00043 0.00031 -0.00007 -0.00001 -0.00012 -0.00099 0.00017 0.00082 0.00015 -0.00081 0.00086 0.00091 -0.00005 -0.02416 0.01249 0.01236 -0.00680 -0.00129 -0.00656 -0.00135 0.00669 0.00065 0.00064 -0.00145 14.79920 -34.96458 -32.04229 7.14215 -5.25454 -4.11861 10.82701 2.97778 1.69405 1.95987 1.03077 -0.17091 1.08830 0.79516 -0.55836 -0.34407 0.22876 0.67751 3.44406 4.47378 -1.44689 -0.32880 1.92013 1.39296 -0.29714 -0.04054 -0.55763 -1.11523 0.74891 3.64346 0.65375 -0.90735 3.83670 4.04562 -0.21209 -27.16062 14.03614 13.89894 -7.64290 -5.75432 -7.37794 -6.04896 7.52485 2.89911 2.86453 -6.48660 5.28072 -12.47623 -11.43348 2.54850 -1.87495 -1.46962 3.86335 1.06255 0.60448 0.69933 0.36780 -0.06098 0.38833 0.28373 -0.19924 -0.12277 0.08163 0.24175 1.22893 1.59635 -0.51629 -0.11732 0.68515 0.49704 -0.10603 -0.01447 -0.19898 -0.39794 0.26723 1.30008 0.23328 -0.32377 1.36903 1.44358 -0.07568 -9.69159 5.00844 4.95949 -2.72718 -2.05328 -2.63263 -2.15842 2.68505 1.03448 1.02213 -2.31458 4.93648 -11.66293 -10.68816 2.38237 -1.75272 -1.37382 3.61150 0.99328 0.56507 0.65374 0.34383 -0.05701 0.36302 0.26524 -0.18625 -0.11477 0.07631 0.22599 1.14881 1.49229 -0.48263 -0.10968 0.64048 0.46464 -0.09911 -0.01352 -0.18601 -0.37200 0.24981 1.21533 0.21807 -0.30266 1.27979 1.34947 -0.07075 -9.05981 4.68195 4.63619 -2.54940 -1.91943 -2.46101 -2.01772 2.51002 0.96704 0.95550 -2.16370 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 -0.136693 -0.024890 -0.040103 -0.144405 -0.004945 -0.014133 -0.129116 -0.003091 -0.000934 -0.007046 0.000528 -0.000730 -0.000266 -0.001277 -0.003646 -0.001265 -0.000725 0.009027 -0.001180 0.000770 0.006412 0.000775 0.000112 0.002217 0.000174 0.002045 0.000255 0.003188 0.003190 0.002122 0.002512 -0.000498 -0.000891 -0.000885 0.000104 0.033104 -0.045379 -0.045017 0.028804 0.000770 0.026947 -0.002107 -0.050871 0.003631 0.002153 0.006727 -0.052603 0.016484 -0.033737 -0.166060 -0.006533 -0.014679 -0.185182 0.009194 0.003726 -0.001788 0.004677 0.001688 0.001710 0.002837 0.002313 0.001855 0.001166 0.000731 -0.002580 -0.000970 0.002742 -0.001110 0.000924 -0.001177 -0.001211 -0.000860 0.000894 -0.000824 -0.001360 -0.001219 -0.001074 0.003188 0.002019 0.002588 0.001304 -0.028454 0.056939 0.047545 -0.025406 0.000078 -0.022498 0.001954 0.048573 -0.001971 -0.001403 -0.002386 0.189296 0.008406 0.073840 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-797.8614304 S2=0.763796 S2-1=0. S2A=0.750164 RMSD=4.748e-09 Dipole=1.4881513,-1.2040621,1.0273059 Quadrupole=-0.8741543,4.0316256,-3.1574713,-0.3844347,0.8119055,3.2727187 PG=C01 [X(C17H26B1N2)] 0 0.0131003893 0.2759345666 -0.574607806 0 -0.8477471613 -0.5122251072 -0.9120609587 0 1.2488750518 -0.3005224502 0.1290798879 0 2.0833614715 0.291234096 1.0560119037 0 2.8117372777 -1.7950188349 0.822507579 0 3.0416140918 -0.6251710731 1.4831857721 0 1.7233773344 -1.5865278615 -0.0156013535 0 1.6934981412 1.5104775625 1.7786330648 0 2.8056101642 2.5522251213 1.8571463126 0 1.0756640755 1.1700297255 3.1339108515 0 0.8969005492 1.9440635998 1.167433801 0 3.280554015 2.6907175168 0.8755564636 0 2.3720343009 3.5168481047 2.1583314369 0 3.5831760545 2.296961618 2.5902707756 0 0.24580367 0.4603365528 3.0028610921 0 1.8033097633 0.7287185092 3.8311654671 0 0.6748092728 2.0823360158 3.5995695403 0 1.1081690508 -2.5386779102 -0.9424341978 0 0.1870582425 -3.5093993028 -0.2083652695 0 2.110931677 -3.2307202767 -1.8640513628 0 0.4779913891 -1.9038062864 -1.5786234049 0 -0.5609354124 -2.9540099451 0.375134776 0 -0.3437564337 -4.1474765882 -0.9304574185 0 0.7450284591 -4.1666004943 0.4764867886 0 2.8306794871 -2.5072890627 -2.2739093734 0 2.6653136617 -4.0397181448 -1.3695516066 0 1.5665553249 -3.6791871218 -2.7077004276 0 3.5790522727 -3.0723077196 0.9161635328 0 2.9118367785 -3.9424109227 0.9885593865 0 4.2407871513 -3.2277085261 0.0504604163 0 4.2064874184 -3.0669794477 1.8162244257 0 4.1478941901 -0.3068189589 2.4331548447 0 4.8472571136 0.4272935412 2.0044862761 0 3.7835579488 0.0989201653 3.3875619475 0 4.7210469193 -1.214467784 2.6589314085 0 -0.1983123573 1.783478658 -0.939067831 0 0.8676671939 2.6825619335 -1.1684293127 0 -1.4993517365 2.3020162745 -1.1174298946 0 0.6533233691 4.0128752756 -1.5195462357 0 1.8962618935 2.3181570336 -1.082306376 0 -1.7237330259 3.6317630873 -1.4641480434 0 -2.3550292753 1.6361667169 -0.9730487562 0 -0.6473735752 4.4988228058 -1.6629712885 0 1.5060709351 4.6751317724 -1.6918263538 0 -2.7469539317 3.9976265854 -1.5838618281 0 -0.8208150105 5.5419662302 -1.9378046617