Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 10-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 47 47 88 89 455 (5D, 7F) def2SVP 135 135 C1[X(C21H23BOP)] C1[X(C21H23BOP)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 310.0088609999998 0 2 AuxInfo=1/0/N:22,33,44,18,20,29,31,40,42,16,17,27,28,38,39,15,26,37,11,14;1,7,4,6/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4;1.3,3.3/rA:47nC3HHC3HOCHHHBHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;s11;s11;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s14;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:-3.0859,.7727,2.7565;-2.1053,1.603,2.3999;-2.3184,.0541,3.5707;-3.2898,.0299,1.7217;-3.6798,-.99,1.8926;-3.5084,.5158,.4893;-4.2825,-.275,-.3692;-5.32,-.3764,-.0082;-4.2971,.2472,-1.3437;-3.8387,-1.2666,-.5209;.5387,.0033,2.5389;-.1899,-.9886,3.1746;.168,1.255,3.1359;.4814,.0222,.7502;2.1805,-.604,.3384;3.0782,-.5927,1.4122;2.5853,-1.0599,-.9123;4.3904,-1.0098,1.2275;2.7025,-.2505,2.3792;3.8945,-1.4887,-1.0947;1.8755,-1.0863,-1.7424;4.7992,-1.4671,-.0303;5.0911,-.9974,2.0667;4.213,-1.8549,-2.0701;5.8252,-1.8061,-.1807;.4016,1.6469,-.0923;-.8423,2.2511,-.3237;1.565,2.326,-.4473;-.9126,3.5177,-.9102;-1.7656,1.7267,-.0716;1.4968,3.5968,-1.0178;2.5393,1.8657,-.2712;.2595,4.1933,-1.2509;-1.8853,3.9705,-1.0902;2.4179,4.1213,-1.2807;.2078,5.1881,-1.6991;-.5853,-1.1113,-.2545;-.8549,-.8872,-1.6095;-1.0733,-2.2865,.3464;-1.5782,-1.8292,-2.3495;-.4965,.0189,-2.0927;-1.7822,-3.2184,-.3971;-.8763,-2.4548,1.409;-2.0288,-3.001,-1.7526;-1.77,-1.6366,-3.4072;-2.1438,-4.1284,.0866;-2.5817,-3.7415,-2.3346; /usr/local/CompChem/Gaussian/g16/g16 Output=95_a_OlefOMe.log chk=95_a_OlefOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 1 12 1 16 12 1 1 1 11 1 1 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 1 1 1 3 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 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 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 4 4 6 6 7 7 7 11 11 11 14 14 14 15 15 16 16 17 17 18 18 20 20 22 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 4 5 6 7 30 8 9 10 12 13 14 15 26 37 16 17 18 19 20 21 22 23 22 24 25 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.3335 1.3298 1.2901 1.1052 1.3426 1.4007 2.195 1.1031 1.1057 1.0968 1.3852 1.4355 1.7897 1.8571 1.8319 1.8526 1.3997 1.3914 1.3893 1.0924 1.3897 1.0925 1.3994 1.0933 1.3971 1.0894 1.0909 1.402 1.3931 1.3976 1.0914 1.3946 1.0919 1.3951 1.0879 1.3932 1.0921 1.0924 1.3996 1.4072 1.3994 1.0876 1.387 1.0938 1.39 1.0921 1.3949 1.0921 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 4 4 7 6 6 6 8 8 9 12 12 13 11 11 11 15 15 26 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 14 14 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 14 14 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 11 11 11 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 4 4 5 6 6 7 30 30 8 9 10 9 10 10 13 14 14 15 26 37 26 37 37 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 94.3445 105.082 105.7313 117.586 123.6135 114.7394 116.6329 107.7553 126.4167 111.7814 106.3091 111.8055 108.6309 110.0437 108.0867 107.3198 116.7056 113.4631 100.8829 118.0633 123.6417 103.7044 101.5468 105.5527 114.4514 125.1724 120.3761 120.0915 117.4557 122.4526 119.5483 120.1211 120.3292 119.5723 119.99 120.4273 120.3514 119.7774 119.867 120.0453 120.0154 119.9393 119.7829 120.8757 119.2599 120.2936 120.3616 119.3259 120.502 119.9029 119.5933 119.9427 119.4478 120.608 120.1346 119.6559 120.2095 119.8597 120.1015 120.0389 122.5473 118.6223 118.7062 120.2457 120.0017 119.7515 120.629 118.7409 120.6284 120.5269 118.9602 120.5062 120.4312 119.4496 120.1188 119.4344 120.4531 120.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 6 6 30 30 27 27 11 11 -1 -2 175.452 estimate D2E/DX2|estimate D2E/DX2 177.366 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 3 3 1 1 5 5 4 4 4 30 30 30 4 4 7 7 12 12 12 13 13 13 11 11 26 26 37 37 11 11 15 15 37 37 11 11 15 15 26 26 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 14 14 28 28 14 14 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 14 14 39 39 14 14 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 4 4 4 4 6 6 6 6 7 7 7 7 7 7 27 27 27 27 14 14 14 14 14 14 15 15 15 15 15 15 26 26 26 26 26 26 37 37 37 37 37 37 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 5 6 5 6 7 30 7 30 8 9 10 8 9 10 26 29 26 29 15 26 37 15 26 37 16 17 16 17 16 17 27 28 27 28 27 28 38 39 38 39 38 39 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 151.9023 -51.9937 52.8454 -151.0506 -151.7861 59.131 4.9287 -144.1542 65.3009 -176.3154 -58.5754 -152.149 -33.7653 83.9747 47.1537 -134.6864 -96.3451 81.8148 -107.0159 140.9045 4.8713 127.4175 15.3379 -120.6953 -14.5256 165.4082 108.157 -71.9093 -142.483 37.4507 -87.323 89.3715 162.1754 -21.13 55.8117 -127.4937 164.8515 -19.2558 -83.5918 92.3009 24.3384 -159.7688 -178.619 1.549 1.4438 -178.3882 179.2177 -1.1992 -0.8523 178.7309 -1.3586 179.8095 178.4647 -0.3672 0.1947 179.4459 -179.3876 -0.1364 0.7045 -179.3641 179.5311 -0.5375 -0.1218 179.9468 -179.3723 0.6963 177.0691 -4.5211 0.3209 178.7307 -176.2515 3.2487 0.4601 179.9603 -0.8856 179.5514 -179.3119 1.1252 -0.6779 179.3288 179.8203 -0.1729 0.6683 -179.3122 -179.7738 0.2456 0.1087 -179.9107 -179.8981 0.0825 174.8883 -4.7298 -1.0012 179.3807 -174.6418 4.8851 1.4112 -179.0619 -0.4709 -179.5301 179.1482 0.089 -0.3476 179.4108 -179.8656 -0.1071 1.5466 -179.1823 -179.4088 -0.1377 -1.1382 179.5881 179.1049 -0.1687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 479 A 455 A 773 479 2143.7339133112 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 142 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00091 0.00163 0.00273 0.00331 0.00663 0.00937 0.01291 0.01318 0.01498 0.01695 0.01811 0.01888 0.01993 0.02100 0.02112 0.02134 0.02143 0.02146 0.02158 0.02166 0.02168 0.02176 0.02181 0.02184 0.02188 0.02201 0.02210 0.02211 0.02225 0.02230 0.02262 0.02264 0.02323 0.02714 0.02780 0.03026 0.03398 0.03527 0.03640 0.04598 0.05525 0.05766 0.07027 0.07617 0.08252 0.09375 0.10095 0.11599 0.12870 0.13350 0.13949 0.15045 0.15327 0.15726 0.15799 0.15872 0.15965 0.15993 0.15999 0.16002 0.16011 0.16012 0.16016 0.16033 0.16067 0.16112 0.16177 0.16260 0.16447 0.16827 0.17768 0.18174 0.19001 0.20013 0.21027 0.21660 0.21814 0.21953 0.22020 0.22068 0.22165 0.22393 0.22683 0.23009 0.23329 0.23611 0.24687 0.25856 0.26204 0.28451 0.31462 0.32538 0.33137 0.33348 0.33548 0.33719 0.34435 0.34526 0.34540 0.34560 0.34569 0.34576 0.34591 0.34702 0.34717 0.34806 0.34879 0.35002 0.35139 0.35321 0.36107 0.36632 0.39321 0.41422 0.42159 0.42233 0.42682 0.43035 0.43386 0.44970 0.45450 0.46027 0.46401 0.46480 0.46780 0.46839 0.47266 0.47447 0.47994 0.50024 0.50348 0.59947 0.78467 2.25772 -4.99209686e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 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0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00005 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 2.06334 2.05901 2.51918 2.07595 2.54793 2.65314 6.13971 2.08813 2.07358 2.08565 2.28014 2.28334 3.52188 3.44788 3.48909 3.46595 2.64876 2.64150 2.63006 2.06534 2.63630 2.06369 2.63718 2.06354 2.63252 2.06366 2.06390 2.64197 2.64723 2.63297 2.06536 2.63399 2.06608 2.63404 2.06250 2.63715 2.06409 2.06420 2.64638 2.64089 2.63180 2.06384 2.63545 2.06570 2.63779 2.06387 2.63426 2.06345 2.06396 2.07884 2.11663 2.08770 2.12122 2.14573 2.01610 2.02539 1.27143 1.89676 1.94602 1.87336 1.94617 1.90088 1.89982 1.89643 2.19995 2.02268 2.05273 1.95641 2.04067 1.98854 1.80804 1.85988 1.79018 2.05946 2.13758 2.08549 2.09818 2.09300 2.09200 2.09629 2.09810 2.08879 2.09604 2.08985 2.09730 2.09783 2.08824 2.09712 2.09252 2.09509 2.09557 2.05309 2.14355 2.08650 2.09845 2.08510 2.09959 2.09610 2.09782 2.08920 2.09533 2.08797 2.09986 2.09543 2.09086 2.09688 2.09436 2.09517 2.09363 2.12845 2.07055 2.08418 2.09966 2.09861 2.08486 2.09858 2.07886 2.10566 2.09483 2.09122 2.09710 2.09629 2.09009 2.09680 2.09271 2.09472 2.09576 4.03446 1.58621 3.13426 -0.02563 -0.01270 3.11060 2.87026 1.07543 -0.28860 -2.08343 0.91693 2.99739 -1.21068 2.30542 -1.89731 0.17781 1.23828 -2.96824 -0.78809 1.28858 0.39113 -1.69246 2.50504 -2.87640 1.32319 -0.76249 -1.09918 2.00299 1.11623 -2.06478 2.99750 -0.18352 -0.53616 2.61530 -2.69747 0.45398 1.65263 -1.47910 2.92611 -0.21197 -1.19027 1.95485 0.70366 -2.43442 3.10942 -0.03197 0.00604 -3.13535 -3.10807 0.02986 -0.00647 3.13146 -0.00141 -3.14125 3.13998 0.00015 0.00228 3.14130 -3.13566 0.00335 -0.00282 3.14123 3.13701 -0.00213 0.00239 3.14153 -3.13661 0.00252 -3.10942 0.02088 0.02265 -3.13024 3.11430 -0.04031 -0.01724 3.11133 -0.01290 3.12101 3.14008 -0.00919 0.00211 3.13793 -3.12652 0.00930 -0.00238 -3.13680 -3.13624 0.01253 0.00776 -3.14100 -3.12804 0.00638 -3.13493 -0.00425 0.00311 3.13380 3.12432 -0.00314 -0.01384 -3.14131 0.00895 -3.14039 -3.12182 0.01203 0.01253 -3.12798 3.13978 -0.00073 -0.01032 3.13155 3.13904 -0.00227 -0.00039 3.14092 3.14012 -0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001548 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.902233e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 4 4 6 6 7 7 7 11 11 11 14 14 14 15 15 16 16 17 17 18 18 20 20 22 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 4 5 6 7 30 8 9 10 12 13 14 15 26 37 16 17 18 19 20 21 22 23 22 24 25 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.0919 1.0896 1.3331 1.0985 1.3483 1.404 3.2488 1.105 1.0973 1.1037 1.2066 1.2083 1.8637 1.8245 1.8463 1.8341 1.4017 1.3978 1.3918 1.0929 1.3951 1.0921 1.3955 1.092 1.3931 1.092 1.0922 1.3981 1.4009 1.3933 1.0929 1.3938 1.0933 1.3939 1.0914 1.3955 1.0923 1.0923 1.4004 1.3975 1.3927 1.0921 1.3946 1.0931 1.3959 1.0922 1.394 1.0919 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 5 4 4 7 6 6 6 8 8 9 12 12 13 11 11 11 15 15 26 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 14 14 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 14 14 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 11 11 11 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 4 4 5 6 6 7 30 30 8 9 10 9 10 10 13 14 14 15 26 37 26 37 37 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 119.1088 121.2742 119.6162 121.5369 122.941 115.5145 116.0467 72.8562 108.6884 111.4992 107.3358 111.5077 108.9125 108.8502 108.6572 126.0465 115.8912 117.6139 112.0939 116.921 113.9369 103.5928 106.5607 102.5712 117.9981 122.474 119.4898 120.2171 119.9198 119.8631 120.1086 120.2119 119.6792 120.0941 119.7395 120.1663 120.1966 119.6471 120.1561 119.8927 120.0397 120.0674 117.6351 122.8151 119.5474 120.2321 119.4674 120.2973 120.0978 120.1953 119.7027 120.0535 119.6318 120.3132 120.0591 119.7977 120.1424 119.9984 120.0446 119.9557 121.9526 118.6328 119.4143 120.3021 120.2426 119.4524 120.24 119.1097 120.6452 120.0252 119.818 120.1553 120.1087 119.7531 120.1382 119.903 120.0187 120.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 6 30 27 11 -1 231.1487 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 3 3 1 1 5 5 4 4 4 30 30 30 4 4 7 7 12 12 12 13 13 13 11 11 26 26 37 37 11 11 15 15 37 37 11 11 15 15 26 26 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 14 14 28 28 14 14 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 14 14 39 39 14 14 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 4 4 4 4 6 6 6 6 7 7 7 7 7 7 27 27 27 27 14 14 14 14 14 14 15 15 15 15 15 15 26 26 26 26 26 26 37 37 37 37 37 37 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 5 6 5 6 7 30 7 30 8 9 10 8 9 10 26 29 26 29 15 26 37 15 26 37 16 17 16 17 16 17 27 28 27 28 27 28 38 39 38 39 38 39 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 179.5794 -1.4677 -0.7287 178.2242 164.4559 61.6022 -16.5331 -119.3867 52.5401 171.7423 -69.3618 132.1101 -108.6877 10.2082 70.9315 -170.0831 -45.17 73.8153 22.3998 -96.9804 143.5153 -164.8133 75.8065 -43.6978 -62.9799 114.7596 63.9527 -118.3077 171.7419 -10.5185 -30.7119 149.8546 -154.545 26.0215 94.7004 -84.7331 167.6436 -12.1535 -68.2084 111.9945 40.305 -139.4921 178.1552 -1.8332 0.346 -179.6424 -178.0773 1.7131 -0.3702 179.4202 -0.0811 -179.9805 179.9073 0.0079 0.1306 179.9832 -179.6609 0.1917 -0.1612 179.9795 179.7378 -0.1215 0.1367 179.9959 -179.7152 0.1441 -178.1533 1.1975 1.2994 -179.3497 178.4339 -2.3116 -0.9892 178.2653 -0.7405 178.82 179.9141 -0.5254 0.1212 179.7902 -179.137 0.532 -0.1364 -179.7251 -179.6939 0.7174 0.4451 -179.9659 -179.2228 0.3663 -179.6157 -0.2422 0.1798 179.5533 179.0082 -0.181 -0.7941 -179.9834 0.5119 -179.9309 -178.8665 0.6907 0.7181 -179.2195 179.8947 -0.0428 -0.5915 179.4248 179.8528 -0.1309 -0.0218 179.9618 179.9154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426652068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0088609999998 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7.756041 6.907387 7.687931 6.782383 8.109135 8.336300 8.237528 8.925945 3.889951 3.404983 3.406478 2.160267 4.301535 2.159221 4.314702 1.092201 2.490910 2.489630 0.000000 C21H23BOP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0088609999998 AuxInfo=1/0/N:22,33,44,18,20,29,31,40,42,16,17,27,28,38,39,15,26,37,11,14;1,7,4,6/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4;1.3,3.3/rA:47nC3HHC3HOCHHHBHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;s11;s11;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s14;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:-3.5076,-.5258,1.9088;-3.8729,.3059,2.5145;-3.1949,-1.4448,2.4038;-3.4436,-.4386,.5801;-3.0704,-1.2703,-.033;-3.8453,.652,-.1032;-3.4135,.7379,-1.4364;-3.6572,-.1802,-2.0009;-3.9359,1.5867,-1.8953;-2.3262,.9169,-1.4989;.6806,-.2577,2.8322;1.6786,.0756,3.4229;-.3804,-.5444,3.3342;.7456,-.108,.9757;2.4581,-.1144,.3461;3.3058,.932,.7347;2.9568,-1.1402,-.4618;4.6319,.9525,.3128;2.9247,1.7346,1.3711;4.2866,-1.1155,-.8829;2.3093,-1.9661,-.7637;5.1241,-.0708,-.4984;5.2856,1.7714,.6204;4.6685,-1.921,-1.5138;6.1648,-.0537,-.8292;.0162,1.4174,.2339;-1.0561,2.0149,.903;.4847,1.9794,-.9607;-1.6723,3.1458,.3713;-1.4137,1.5815,1.8404;-.1294,3.1145,-1.4872;1.3406,1.5374,-1.4778;-1.211,3.6953,-.8238;-2.521,3.5929,.8918;.2421,3.5506,-2.4171;-1.6914,4.5846,-1.2381;-.1421,-1.4464,.0897;-.4202,-1.3704,-1.2807;-.5532,-2.5698,.8122;-1.1036,-2.4035,-1.9173;-.1116,-.4955,-1.8569;-1.2487,-3.5979,.1765;-.3337,-2.6237,1.8818;-1.5244,-3.5165,-1.1875;-1.3153,-2.3365,-2.9867;-1.5773,-4.4661,.7514;-2.0687,-4.3222,-1.685; 0.3042037 0.1968613 0.1514381 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= 475 475 475 475 475 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 477 475 475 476 477 MxSgAt= 47 MxSgA2= 47. 1 0.7547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H H C H O C H H H B H H P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H 13 1 1 13 1 17 13 1 1 1 11 1 1 31 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00288 -0.00043 -0.00031 0.00270 -0.00007 0.00044 -0.00006 0.00001 -0.00001 0.00001 0.28302 -0.00899 -0.00708 -0.02321 0.06325 0.07018 0.00020 0.00238 -0.00248 0.00438 0.00048 0.00539 0.00058 0.00010 0.00018 0.00800 0.00059 0.00165 0.00017 0.00003 0.00092 0.00005 -0.00007 -0.00003 0.00002 0.00000 0.04367 0.00312 -0.00158 0.00255 0.00032 -0.00005 0.00010 0.00033 0.00011 0.00005 -0.00003 3.23432 -1.92665 -1.38734 3.03910 -0.32901 -0.26824 -0.06526 0.06116 -0.02607 0.05770 405.95347 -40.20086 -31.62723 -42.03673 71.10453 78.89057 0.22528 2.67781 -11.08756 4.92741 2.14164 6.06131 2.60774 0.46489 0.80466 8.99386 0.66026 1.85517 0.19520 0.15164 1.03625 0.23103 -0.08169 -0.13995 0.08702 0.00572 49.08818 3.50530 -1.77442 2.86959 1.44386 -0.05100 0.43530 0.36794 0.50540 0.23280 -0.12663 1.15409 -0.68748 -0.49504 1.08443 -0.11740 -0.09571 -0.02329 0.02182 -0.00930 0.02059 144.85429 -14.34467 -11.28538 -14.99975 25.37186 28.15012 0.08039 0.95551 -3.95632 1.75822 0.76419 2.16283 0.93051 0.16588 0.28712 3.20923 0.23560 0.66197 0.06965 0.05411 0.36976 0.08244 -0.02915 -0.04994 0.03105 0.00204 17.51588 1.25078 -0.63316 1.02394 0.51521 -0.01820 0.15533 0.13129 0.18034 0.08307 -0.04518 1.07885 -0.64266 -0.46277 1.01373 -0.10975 -0.08947 -0.02177 0.02040 -0.00870 0.01925 135.41150 -13.40956 -10.54971 -14.02194 23.71792 26.31506 0.07515 0.89322 -3.69841 1.64361 0.71438 2.02184 0.86985 0.15507 0.26841 3.00003 0.22024 0.61882 0.06511 0.05058 0.34565 0.07706 -0.02725 -0.04668 0.02903 0.00191 16.37405 1.16924 -0.59188 0.95719 0.48162 -0.01701 0.14520 0.12273 0.16858 0.07765 -0.04224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 0.015173 0.005515 0.005461 0.015650 0.002734 0.005570 0.001088 0.000939 0.000626 0.000980 0.327720 0.009228 -0.002343 0.122986 0.044140 -0.010433 -0.000984 0.007566 0.035714 0.001093 -0.001366 0.001383 0.004107 -0.000010 0.001105 -0.006951 -0.001344 -0.000983 -0.001631 0.000329 -0.002171 -0.000899 -0.000614 -0.000252 -0.000437 -0.000451 -0.005509 0.001214 -0.000785 -0.000520 -0.001726 -0.001253 -0.001324 0.000896 -0.000417 -0.000248 -0.000074 -0.007639 -0.000615 -0.004292 -0.007229 -0.000488 -0.002490 -0.000901 -0.000614 -0.000712 -0.000782 -0.160739 0.001124 0.013383 -0.047475 -0.027845 -0.028493 -0.004599 -0.003306 -0.027773 -0.001133 -0.001894 -0.003231 -0.002083 -0.000709 -0.000791 0.005140 0.000057 0.002346 0.000084 -0.000515 0.001538 -0.000011 0.000914 0.000306 0.000448 0.000476 0.003042 -0.004229 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0.000624 -0.197 0.8206 0.5365 0.0101 -0.5455 0.838 0.9804 0.1705 0.0992 -0.0088 -0.0074 0.0161 -1.18 -0.986 2.166 -0.421 -0.352 0.773 -0.394 -0.329 0.723 1 C 13 0.2192 0.1956 0.9559 0.4131 0.8689 -0.2726 0.8839 -0.4546 -0.1096 -0.0052 -0.0027 0.008 -2.798 -1.458 4.257 -0.999 -0.52 1.519 -0.933 -0.486 1.42 2 H 1 0.1922 0.8843 0.4256 0.3641 -0.467 0.8058 0.9113 0.0 -0.4117 -0.0048 -0.0023 0.0072 -2.583 -1.238 3.821 -0.922 -0.442 1.363 -0.862 -0.413 1.275 3 H 1 -0.0844 -0.666 0.7411 0.2195 0.7131 0.6658 0.972 -0.2189 -0.086 -0.0094 -0.0076 0.017 -1.266 -1.019 2.284 -0.452 -0.363 0.815 -0.422 -0.34 0.762 4 C 13 0.0123 -0.0127 0.9998 -0.4008 0.916 0.0165 0.9161 0.4009 -0.0062 -0.0022 -0.0013 0.0035 -1.199 -0.668 1.866 -0.428 -0.238 0.666 -0.4 -0.223 0.623 5 H 1 0.2899 0.8014 -0.5232 0.3228 0.4328 0.8417 0.901 -0.4129 -0.1332 -0.0052 -0.0025 0.0077 0.375 0.183 -0.559 0.134 0.065 -0.199 0.125 0.061 -0.186 6 O 17 0.1193 0.9169 -0.381 -0.49 0.3881 0.7805 0.8635 0.0936 0.4956 -0.001 -8.0E-4 0.0017 -0.128 -0.104 0.232 -0.046 -0.037 0.083 -0.043 -0.035 0.077 7 C 13 0.0556 0.9219 -0.3833 -0.3874 0.3738 0.8428 0.9203 0.1016 0.3779 -6.0E-4 -6.0E-4 0.0012 -0.344 -0.303 0.646 -0.123 -0.108 0.231 -0.115 -0.101 0.216 8 H 1 0.2271 0.9408 -0.2516 -0.5572 0.3374 0.7587 0.7987 -0.0321 0.6009 -7.0E-4 -6.0E-4 0.0013 -0.388 -0.324 0.712 -0.139 -0.116 0.254 -0.13 -0.108 0.238 9 H 1 -0.0059 0.8773 -0.4798 -0.5721 0.3906 0.7212 0.8201 0.2788 0.4997 -0.001 -8.0E-4 0.0019 -0.556 -0.431 0.987 -0.198 -0.154 0.352 -0.185 -0.144 0.329 10 H 1 -0.0647 0.3685 0.9274 0.1822 0.9181 -0.3521 0.9811 -0.1462 0.1266 -0.176 -0.1712 0.3471 -30.126 -29.305 59.431 -10.75 -10.457 21.206 -10.049 -9.775 19.824 11 B 11 -0.0891 0.6324 0.7695 0.769 -0.4473 0.4567 0.633 0.6324 -0.4465 -0.0262 -0.0056 0.0318 -13.992 -2.997 16.989 -4.993 -1.069 6.062 -4.667 -1.0 5.667 12 H 1 -0.27 -0.5363 0.7997 0.8927 0.1718 0.4166 -0.3608 0.8263 0.4324 -0.0246 -0.0056 0.0302 -13.106 -3.001 16.107 -4.677 -1.071 5.747 -4.372 -1.001 5.373 13 H 1 0.3757 0.0146 0.9266 0.0913 0.9944 -0.0527 0.9222 -0.1044 -0.3722 -0.1143 -0.0498 0.164 -24.699 -10.764 35.463 -8.813 -3.841 12.654 -8.239 -3.59 11.829 14 P 31 0.163 0.9768 -0.1387 0.3237 0.0799 0.9428 0.932 -0.1986 -0.3032 -0.0313 -0.0233 0.0546 -4.198 -3.127 7.324 -1.498 -1.116 2.614 -1.4 -1.043 2.443 15 C 13 0.1133 0.9505 -0.2894 0.8886 0.0333 0.4575 -0.4445 0.309 0.8408 -0.0387 -0.0297 0.0684 -5.198 -3.986 9.184 -1.855 -1.422 3.277 -1.734 -1.33 3.063 16 C 13 0.3179 0.9107 -0.2637 0.8732 -0.1729 0.4556 -0.3693 0.3752 0.8502 -0.007 -0.002 0.009 -0.939 -0.264 1.202 -0.335 -0.094 0.429 -0.313 -0.088 0.401 17 C 13 0.2973 0.8437 -0.4471 0.3237 0.3514 0.8785 0.8982 -0.4059 -0.1686 -0.0064 -0.0043 0.0106 -0.854 -0.572 1.426 -0.305 -0.204 0.509 -0.285 -0.191 0.476 18 C 13 0.0813 0.9561 -0.2814 0.413 0.2246 0.8826 0.9071 -0.188 -0.3766 -0.0313 -0.0155 0.0469 -16.717 -8.294 25.011 -5.965 -2.959 8.925 -5.576 -2.767 8.343 19 H 1 0.5419 0.8366 -0.0802 0.4535 -0.2108 0.866 0.7076 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NGot= 1572864000 LenX= 1572393122 LenY= 1572163202 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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-3263.1582 -1684.1511 19.6080 -20.3531 8.0862 -45.4443 -38.3828 18.5840 -1452.8421 -1211.6321 -782.8589 73.8175 8.5933 4.8481 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1254.3659798 0.753187 0. 0.750007 7.952E-9 3.98E-6 1.2730758,6.0929427,-7.3660185,3.6693463,-0.5297717,1.2679881 C01 [X(C21H23B1O1P1)] 0.2455896 -0.1215017 -2.2472433 -0.000003522 0.000006577 -0.000002518 0.000000795 0.000001099 -0.000003947 -0.000000315 0.000003732 0.000001596 0.000000284 -0.000011199 0.000012507 0.000000230 0.000001510 -0.000000352 -0.000006245 0.000013829 0.000002001 0.000005311 -0.000001751 -0.000014028 -0.000000667 -0.000000683 -0.000001554 0.000000570 -0.000001223 -0.000002997 0.000003594 0.000000885 -0.000002280 0.000007834 -0.000001791 -0.000009138 0.000000468 0.000004068 -0.000002192 -0.000010686 0.000003912 -0.000000522 0.000002603 -0.000003026 0.000007067 -0.000002018 -0.000004701 0.000004020 0.000001703 0.000001465 0.000000873 0.000000092 0.000001243 0.000003491 -0.000000344 -0.000000940 0.000000617 0.000000485 0.000000510 -0.000000812 0.000000376 -0.000002174 0.000002246 -0.000000993 -0.000002747 0.000002086 0.000000493 -0.000002847 0.000001710 0.000000640 -0.000001848 0.000000160 -0.000001152 -0.000003579 0.000003706 -0.000000316 -0.000003156 0.000002319 -0.000000211 0.000010076 -0.000002710 -0.000004453 -0.000007641 -0.000008228 0.000001532 -0.000004141 0.000000131 0.000004508 0.000001754 -0.000006039 0.000006126 0.000003674 -0.000000975 0.000004166 -0.000002793 -0.000004230 0.000001094 0.000000013 -0.000001754 -0.000002352 0.000003326 -0.000001453 0.000001102 0.000002946 -0.000004580 0.000001127 -0.000003003 -0.000004181 0.000001594 -0.000001368 -0.000004743 -0.000000611 0.000003127 0.000008058 -0.000002467 0.000003680 -0.000000225 -0.000004872 -0.000003086 0.000005380 0.000000904 -0.000005060 0.000000762 0.000001584 -0.000003058 0.000001472 -0.000001079 0.000001603 0.000006208 -0.000001536 0.000003054 0.000001548 -0.000000793 0.000002079 0.000001511 -0.000001379 -0.000002098 0.000002681 -0.000001638 0.000000888 0.000003309 -0.000001569 -0.000001141 0.000004001 310.0088609999998 AuxInfo=1/0/N:22,33,44,18,20,29,31,40,42,16,17,27,28,38,39,15,26,37,11,14;1,7,4,6/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4;1.3,3.3/rA:47nC3HHC3HOCHHHBHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;s11;s11;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s14;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:-3.5284,.1221,2.0265;-3.7083,1.0033,2.6456;-3.3988,-.8466,2.5081;-3.4709,.21,.6975;-3.2834,-.6726,.0709;-3.6564,1.367,.0306;-3.239,1.3796,-1.3099;-3.6722,.5359,-1.8768;-3.5875,2.3215,-1.752;-2.1392,1.3369,-1.3916;.6432,-.4686,2.8719;1.6977,-.3498,3.446;-.4451,-.5418,3.3917;.7051,-.3136,1.0156;2.3702,-.6572,.3535;3.4179,.1927,.734;2.6383,-1.7529,-.4719;4.7135,-.0492,.2871;3.2172,1.0482,1.384;3.9384,-1.9915,-.9181;1.8326,-2.4281,-.7679;4.9756,-1.1412,-.5414;5.5239,.6178,.5886;4.1394,-2.85,-1.5625;5.9926,-1.33,-.8919;.2854,1.3358,.3;-.6331,2.1291,.9941;.8369,1.8058,-.8989;-1.0179,3.3669,.4832;-1.0545,1.7657,1.9348;.4551,3.0473,-1.4046;1.5773,1.2066,-1.4357;-.4759,3.8262,-.7161;-1.7501,3.9696,1.0233;.8908,3.4105,-2.338;-.7743,4.7986,-1.1142;-.4489,-1.4357,.1363;-.7294,-1.2895,-1.2279;-1.0654,-2.4617,.8576;-1.6177,-2.1565,-1.8595;-.2608,-.488,-1.803;-1.9645,-3.3214,.2272;-.843,-2.571,1.9223;-2.2414,-3.1704,-1.1306;-1.8298,-2.0359,-2.9241;-2.4513,-4.1123,.8014;-2.9452,-3.8443,-1.624; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 135 C1[X(C21H23BOP)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0088609999998 AuxInfo=1/0/N:22,33,44,18,20,29,31,40,42,16,17,27,28,38,39,15,26,37,11,14;1,7,4,6/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4;1.3,3.3/rA:47nC3HHC3HOCHHHBHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;s11;s11;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s14;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:-3.5284,.1221,2.0265;-3.7083,1.0033,2.6456;-3.3988,-.8466,2.5081;-3.4709,.21,.6975;-3.2834,-.6726,.0709;-3.6564,1.367,.0306;-3.239,1.3796,-1.3099;-3.6722,.5359,-1.8768;-3.5875,2.3215,-1.752;-2.1392,1.3369,-1.3916;.6432,-.4686,2.8719;1.6977,-.3498,3.446;-.4451,-.5418,3.3917;.7051,-.3136,1.0156;2.3702,-.6572,.3535;3.4179,.1927,.734;2.6383,-1.7529,-.4719;4.7135,-.0492,.2871;3.2172,1.0482,1.384;3.9384,-1.9915,-.9181;1.8326,-2.4281,-.7679;4.9756,-1.1412,-.5414;5.5239,.6178,.5886;4.1394,-2.85,-1.5625;5.9926,-1.33,-.8919;.2854,1.3358,.3;-.6331,2.1291,.9941;.8369,1.8058,-.8989;-1.0179,3.3669,.4832;-1.0545,1.7657,1.9348;.4551,3.0473,-1.4046;1.5773,1.2066,-1.4357;-.4759,3.8262,-.7161;-1.7501,3.9696,1.0233;.8908,3.4105,-2.338;-.7743,4.7986,-1.1142;-.4489,-1.4357,.1363;-.7294,-1.2895,-1.2279;-1.0654,-2.4617,.8576;-1.6177,-2.1565,-1.8595;-.2608,-.488,-1.803;-1.9645,-3.3214,.2272;-.843,-2.571,1.9223;-2.2414,-3.1704,-1.1306;-1.8298,-2.0359,-2.9241;-2.4513,-4.1123,.8014;-2.9452,-3.8443,-1.624; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 1 12 1 16 12 1 1 1 11 1 1 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 1 1 1 3 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 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: "95_a_OlefOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 4 4 6 6 7 7 7 11 11 11 14 14 14 15 15 16 16 17 17 18 18 20 20 22 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 4 5 6 7 30 8 9 10 12 13 14 15 26 37 16 17 18 19 20 21 22 23 22 24 25 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.0919 1.0896 1.3331 1.0985 1.3483 1.404 3.2488 1.105 1.0973 1.1037 1.2066 1.2083 1.8637 1.8245 1.8463 1.8341 1.4017 1.3978 1.3918 1.0929 1.3951 1.0921 1.3955 1.092 1.3931 1.092 1.0922 1.3981 1.4009 1.3933 1.0929 1.3938 1.0933 1.3939 1.0914 1.3955 1.0923 1.0923 1.4004 1.3975 1.3927 1.0921 1.3946 1.0931 1.3959 1.0922 1.394 1.0919 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 5 4 4 7 6 6 6 8 8 9 12 12 13 11 11 11 15 15 26 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 14 14 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 14 14 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 11 11 11 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 4 4 5 6 6 7 30 30 8 9 10 9 10 10 13 14 14 15 26 37 26 37 37 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 119.1088 121.2742 119.6162 121.5369 122.941 115.5145 116.0467 72.8562 108.6884 111.4992 107.3358 111.5077 108.9125 108.8502 108.6572 126.0465 115.8912 117.6139 112.0939 116.921 113.9369 103.5928 106.5607 102.5712 117.9981 122.474 119.4898 120.2171 119.9198 119.8631 120.1086 120.2119 119.6792 120.0941 119.7395 120.1663 120.1966 119.6471 120.1561 119.8927 120.0397 120.0674 117.6351 122.8151 119.5474 120.2321 119.4674 120.2973 120.0978 120.1953 119.7027 120.0535 119.6318 120.3132 120.0591 119.7977 120.1424 119.9984 120.0446 119.9557 121.9526 118.6328 119.4143 120.3021 120.2426 119.4524 120.24 119.1097 120.6452 120.0252 119.818 120.1553 120.1087 119.7531 120.1382 119.903 120.0187 120.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 6 6 30 30 27 27 11 11 -1 -2 231.1487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 90.8836 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 3 3 1 1 5 5 4 4 4 30 30 30 4 4 7 7 12 12 12 13 13 13 11 11 26 26 37 37 11 11 15 15 37 37 11 11 15 15 26 26 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 14 14 28 28 14 14 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 14 14 39 39 14 14 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 4 4 4 4 6 6 6 6 7 7 7 7 7 7 27 27 27 27 14 14 14 14 14 14 15 15 15 15 15 15 26 26 26 26 26 26 37 37 37 37 37 37 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 5 6 5 6 7 30 7 30 8 9 10 8 9 10 26 29 26 29 15 26 37 15 26 37 16 17 16 17 16 17 27 28 27 28 27 28 38 39 38 39 38 39 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 179.5794 -1.4677 -0.7287 178.2242 164.4559 61.6022 -16.5331 -119.3867 52.5401 171.7423 -69.3618 132.1101 -108.6877 10.2082 70.9315 -170.0831 -45.17 73.8153 22.3998 -96.9804 143.5153 -164.8133 75.8065 -43.6978 -62.9799 114.7596 63.9527 -118.3077 171.7419 -10.5185 -30.7119 149.8546 -154.545 26.0215 94.7004 -84.7331 167.6436 -12.1535 -68.2084 111.9945 40.305 -139.4921 178.1552 -1.8332 0.346 -179.6424 -178.0773 1.7131 -0.3702 179.4202 -0.0811 -179.9805 179.9073 0.0079 0.1306 179.9832 -179.6609 0.1917 -0.1612 179.9795 179.7378 -0.1215 0.1367 179.9959 -179.7152 0.1441 -178.1533 1.1975 1.2994 -179.3497 178.4339 -2.3116 -0.9892 178.2653 -0.7405 178.82 179.9141 -0.5254 0.1212 179.7902 -179.137 0.532 -0.1364 -179.7251 -179.6939 0.7174 0.4451 -179.9659 -179.2228 0.3663 -179.6157 -0.2422 0.1798 179.5533 179.0082 -0.181 -0.7941 -179.9834 0.5119 -179.9309 -178.8665 0.6907 0.7181 -179.2195 179.8947 -0.0428 -0.5915 179.4248 179.8528 -0.1309 -0.0218 179.9618 179.9154 -0.1009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00090 0.00142 0.00215 0.00319 0.00633 0.00759 0.00975 0.01123 0.01394 0.01551 0.01615 0.01774 0.01814 0.01836 0.01844 0.01855 0.01946 0.02008 0.02143 0.02189 0.02335 0.02414 0.02475 0.02526 0.02547 0.02621 0.02674 0.02686 0.02786 0.02897 0.02920 0.02969 0.03000 0.03010 0.03024 0.03035 0.03096 0.03238 0.03737 0.03894 0.04374 0.04526 0.05191 0.06220 0.06364 0.06802 0.07224 0.08167 0.09446 0.10117 0.10376 0.11013 0.11053 0.11110 0.11428 0.11577 0.11663 0.11816 0.11941 0.11982 0.12238 0.12243 0.12262 0.12351 0.12584 0.12698 0.12927 0.13271 0.14137 0.14523 0.15892 0.16469 0.17617 0.17730 0.18041 0.18557 0.18689 0.19059 0.19102 0.19318 0.19359 0.19403 0.19430 0.19476 0.21198 0.21674 0.23747 0.24029 0.24185 0.24795 0.26038 0.28261 0.28907 0.29105 0.33075 0.33486 0.35151 0.35206 0.36179 0.36218 0.36226 0.36337 0.36405 0.36425 0.36434 0.36456 0.36473 0.36511 0.36610 0.36621 0.36712 0.36730 0.36763 0.36798 0.37397 0.40453 0.41148 0.42770 0.42968 0.43046 0.43310 0.43331 0.46995 0.48131 0.48977 0.49104 0.49110 0.49192 0.49283 0.52555 0.52738 0.52803 0.66118 2.03558 Angle between quadratic step and forces= 80.02 degrees. 1 2 0.00070934 0.00000036 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.06335 2.05901 2.51918 2.07595 2.54792 2.65312 6.13936 2.08813 2.07358 2.08565 2.28015 2.28331 3.52193 3.44789 3.48905 3.46597 2.64875 2.64150 2.63006 2.06534 2.63629 2.06369 2.63718 2.06354 2.63252 2.06366 2.06390 2.64197 2.64723 2.63297 2.06536 2.63398 2.06608 2.63404 2.06250 2.63715 2.06409 2.06420 2.64637 2.64088 2.63180 2.06384 2.63545 2.06571 2.63779 2.06387 2.63426 2.06345 2.06396 2.07884 2.11663 2.08770 2.12122 2.14573 2.01611 2.02540 1.27158 1.89697 1.94603 1.87336 1.94618 1.90088 1.89979 1.89643 2.19993 2.02268 2.05275 1.95641 2.04066 1.98857 1.80804 1.85983 1.79020 2.05946 2.13757 2.08549 2.09818 2.09299 2.09201 2.09629 2.09809 2.08880 2.09604 2.08985 2.09730 2.09783 2.08824 2.09712 2.09252 2.09509 2.09557 2.05312 2.14353 2.08650 2.09845 2.08510 2.09958 2.09610 2.09780 2.08921 2.09533 2.08797 2.09986 2.09543 2.09086 2.09688 2.09437 2.09517 2.09362 2.12847 2.07053 2.08417 2.09967 2.09863 2.08484 2.09858 2.07886 2.10566 2.09484 2.09122 2.09711 2.09629 2.09009 2.09681 2.09270 2.09472 2.09576 4.03431 1.58622 3.13425 -0.02562 -0.01272 3.11060 2.87030 1.07516 -0.28856 -2.08369 0.91700 2.99747 -1.21059 2.30576 -1.89696 0.17817 1.23799 -2.96851 -0.78837 1.28832 0.39095 -1.69263 2.50481 -2.87654 1.32307 -0.76267 -1.09921 2.00293 1.11619 -2.06486 2.99746 -0.18358 -0.53602 2.61546 -2.69732 0.45416 1.65283 -1.47887 2.92593 -0.21212 -1.19046 1.95467 0.70345 -2.43460 3.10939 -0.03200 0.00604 -3.13535 -3.10803 0.02990 -0.00646 3.13147 -0.00141 -3.14125 3.13998 0.00014 0.00228 3.14130 -3.13567 0.00335 -0.00281 3.14123 3.13702 -0.00212 0.00239 3.14152 -3.13662 0.00251 -3.10936 0.02090 0.02268 -3.13024 3.11426 -0.04034 -0.01727 3.11132 -0.01292 3.12100 3.14009 -0.00917 0.00211 3.13793 -3.12653 0.00928 -0.00238 -3.13679 -3.13625 0.01252 0.00777 -3.14100 -3.12803 0.00639 -3.13489 -0.00423 0.00314 3.13380 3.12428 -0.00316 -0.01386 -3.14130 0.00894 -3.14039 -3.12181 0.01205 0.01253 -3.12797 3.13975 -0.00075 -0.01032 3.13155 3.13902 -0.00228 -0.00038 3.14093 3.14012 -0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00003 -0.00002 -0.00007 -0.00001 -0.00004 0.00002 0.00004 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00006 0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00005 0.00171 -0.00000 0.00000 0.00001 -0.00000 0.00004 -0.00006 -0.00001 0.00005 -0.00003 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00050 -0.00055 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00003 0.00001 -0.00008 0.00002 0.00004 -0.00010 0.00001 0.00009 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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-0.00005 -0.00005 0.00003 0.00004 0.00003 0.00003 -0.00009 -0.00009 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00003 -0.00002 -0.00007 -0.00001 -0.00004 0.00002 0.00004 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00006 0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 2.06334 2.05901 2.51917 2.07595 2.54795 2.65316 6.14106 2.08812 2.07358 2.08566 2.28015 2.28334 3.52186 3.44789 3.48911 3.46594 2.64877 2.64150 2.63006 2.06534 2.63630 2.06370 2.63718 2.06354 2.63252 2.06366 2.06390 2.64197 2.64723 2.63297 2.06536 2.63399 2.06608 2.63404 2.06250 2.63716 2.06409 2.06420 2.64638 2.64090 2.63181 2.06384 2.63545 2.06570 2.63779 2.06387 2.63427 2.06345 2.06396 2.07884 2.11662 2.08771 2.12124 2.14572 2.01609 2.02540 1.27108 1.89642 1.94602 1.87335 1.94616 1.90088 1.89982 1.89644 2.19996 2.02270 2.05267 1.95643 2.04069 1.98847 1.80805 1.85992 1.79016 2.05945 2.13759 2.08548 2.09818 2.09300 2.09200 2.09629 2.09810 2.08878 2.09604 2.08985 2.09729 2.09783 2.08823 2.09712 2.09252 2.09509 2.09557 2.05305 2.14359 2.08650 2.09845 2.08510 2.09958 2.09609 2.09783 2.08919 2.09533 2.08798 2.09985 2.09544 2.09086 2.09688 2.09436 2.09517 2.09363 2.12841 2.07060 2.08418 2.09967 2.09861 2.08486 2.09858 2.07886 2.10566 2.09483 2.09122 2.09710 2.09629 2.09009 2.09680 2.09271 2.09472 2.09575 4.03461 1.58601 3.13424 -0.02567 -0.01272 3.11056 2.87011 1.07581 -0.28878 -2.08308 0.91668 2.99713 -1.21093 2.30462 -1.89811 0.17702 1.23880 -2.96779 -0.78760 1.28899 0.39143 -1.69220 2.50536 -2.87631 1.32324 -0.76239 -1.09929 2.00287 1.11617 -2.06486 2.99743 -0.18360 -0.53634 2.61522 -2.69770 0.45387 1.65237 -1.47925 2.92624 -0.21184 -1.19013 1.95498 0.70381 -2.43427 3.10940 -0.03199 0.00603 -3.13536 -3.10805 0.02989 -0.00646 3.13148 -0.00141 -3.14124 3.13999 0.00015 0.00228 3.14130 -3.13567 0.00334 -0.00281 3.14123 3.13701 -0.00213 0.00238 3.14152 -3.13662 0.00252 -3.10932 0.02106 0.02264 -3.13017 3.11421 -0.04039 -0.01723 3.11135 -0.01290 3.12103 3.14000 -0.00926 0.00210 3.13794 -3.12655 0.00929 -0.00238 -3.13681 -3.13626 0.01250 0.00776 -3.14099 -3.12805 0.00638 -3.13495 -0.00423 0.00310 3.13382 3.12433 -0.00315 -0.01384 -3.14132 0.00897 -3.14038 -3.12183 0.01200 0.01254 -3.12799 3.13980 -0.00073 -0.01033 3.13155 3.13905 -0.00226 -0.00039 3.14091 3.14013 -0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003748 0.000709 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.235724e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 479 A 455 A 455 773 479 89 88 2159.7399101043 47 47 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0446684205 0.000000 1.091876 0.000000 1.089579 1.880656 0.000000 1.333092 2.116743 2.097604 0.000000 2.125067 3.101331 2.446195 1.098547 0.000000 2.355804 2.640683 3.332388 1.348299 2.073816 0.000000 3.577193 4.000926 4.422540 2.334837 2.473866 1.403970 0.000000 3.927836 4.546657 4.605903 2.602723 2.324939 2.080685 1.104989 0.000000 4.372363 4.592460 5.312356 3.236063 3.518498 2.023182 1.097290 1.791937 0.000000 3.884477 4.344266 4.643554 2.721774 2.736075 2.079767 1.103677 1.796432 1.788014 0.000000 4.297141 4.599258 4.075830 4.702547 4.827503 5.470682 5.997846 6.494769 6.860285 5.401754 0.000000 5.436017 5.630040 5.205854 5.880707 6.025543 6.578694 7.069718 7.612752 7.879677 6.400786 1.206606 0.000000 3.436771 3.686848 3.098035 4.120634 4.370467 5.025265 5.796810 6.271677 6.673183 5.411131 1.208273 2.152118 0.000000 4.374276 4.885656 4.399274 4.220756 4.114546 4.776772 4.881737 5.315025 5.747232 4.075472 1.863723 2.625506 2.649705 0.000000 6.180589 6.705187 6.161141 5.915180 5.660676 6.365643 6.195074 6.550519 6.985744 5.230373 3.059481 3.179642 4.143686 1.824547 0.000000 7.065834 7.422528 7.120001 6.888919 6.789344 7.205464 7.064022 7.563337 7.732262 6.058771 3.564662 3.256995 4.746113 2.773937 1.401661 0.000000 6.912731 7.589165 6.793272 6.522535 6.043850 7.043409 6.712538 6.858263 7.549900 5.763475 4.100119 4.266535 5.089395 2.832237 1.397821 2.418166 0.000000 8.425218 8.808982 8.448597 8.198852 8.024092 8.492747 8.236191 8.680217 8.870508 7.190227 4.839953 4.377694 6.040964 4.082669 2.421826 1.391767 2.790253 0.000000 6.839108 7.039649 6.973168 6.775304 6.851464 7.012789 7.003515 7.639342 7.600004 6.039733 3.337691 2.918070 4.468969 2.881095 2.165028 1.092929 3.409623 2.155531 0.000000 8.300037 8.952149 8.178261 7.896508 7.407532 8.358229 7.939345 8.076432 8.714191 6.945474 5.248007 5.173086 6.315947 4.124139 2.420034 2.787677 1.395067 2.413697 3.880601 0.000000 6.561430 7.357200 6.371885 6.102020 5.473464 6.720834 6.365084 6.349717 7.273629 5.508164 4.301411 4.700432 5.103759 2.987160 2.163970 3.411367 1.092059 3.882275 4.316473 2.155807 0.000000 8.972569 9.495555 8.917174 8.643132 8.294843 9.007127 8.626947 8.909569 9.315709 7.581791 5.556301 5.222031 6.724013 4.620151 2.796947 2.415019 2.416987 1.395535 3.404707 1.393071 3.403760 0.000000 9.179184 9.466476 9.243566 9.004737 8.916351 9.227688 8.998520 9.521248 9.560313 7.947435 5.496857 4.872436 6.695632 4.926527 3.409769 2.153424 3.882226 1.091980 2.477655 3.404741 4.974246 2.161362 0.000000 8.972639 9.702667 8.798128 8.508091 7.906075 9.005237 8.508462 8.519645 9.299746 7.548474 6.128430 6.107111 7.133651 4.987339 3.407222 3.879710 2.155447 3.405121 4.972632 1.092041 2.475980 2.159089 4.309185 0.000000 10.063520 10.586108 9.999584 9.718843 9.348937 10.061165 9.630117 9.892451 10.288441 8.572510 6.597292 6.182521 7.772676 5.712170 3.889118 3.404592 3.406836 2.160173 4.305545 2.158254 4.304271 1.092171 2.491009 2.488866 0.000000 4.358728 4.643481 4.817846 3.941472 4.101457 3.951059 3.874905 4.587059 4.492413 2.956390 3.162014 3.838409 3.690231 1.846328 2.884672 3.362671 3.958836 4.639713 3.138995 5.089116 4.207292 5.370394 5.295385 5.986862 6.410861 0.000000 3.671059 3.667700 4.335457 3.438637 3.965559 3.263334 3.558190 4.474018 4.038159 2.930469 3.450053 4.194004 3.594140 2.785344 4.146482 4.497484 5.284048 5.816435 4.018085 6.444676 5.472858 6.671509 6.352711 7.355471 7.708519 1.398071 0.000000 5.517997 5.819477 6.048465 4.863381 4.905038 4.609330 4.118696 4.785535 4.535372 3.052853 4.407820 4.926013 5.056098 2.859136 3.160007 3.453940 4.011463 4.458201 3.383943 4.902943 4.351383 5.093203 5.058837 5.746517 6.034396 1.400856 2.418396 0.000000 4.383262 4.183410 5.246197 4.003649 4.649688 3.341519 3.478132 4.541964 3.562542 2.982126 4.814159 5.474235 4.905708 4.098624 5.262067 5.460272 6.363397 6.675138 4.911630 7.432415 6.578207 7.569286 7.096772 8.332549 8.549755 2.420227 1.393308 2.790604 0.000000 2.971553 2.851224 3.556497 3.128938 3.793061 3.248807 3.930511 4.784712 4.507491 3.524991 2.958419 3.786029 2.796207 2.874832 4.483213 4.890601 5.639996 6.267264 4.366396 6.869063 5.764344 7.137408 6.812125 7.778878 8.199645 2.156956 1.092940 3.407117 2.161549 0.000000 6.016378 6.157561 6.732298 5.280392 5.476341 4.667654 4.054182 4.854351 4.121943 3.107394 5.539371 6.050819 6.057758 4.149167 4.525637 4.636817 5.355208 5.530268 4.404710 6.144843 5.681799 6.222751 5.963882 6.955285 7.077198 2.421473 2.789384 1.393841 2.415666 3.882311 0.000000 6.263455 6.681017 6.673145 5.570326 5.424698 5.437561 4.821079 5.310579 5.293286 3.719061 4.715285 5.125202 5.518247 3.013435 2.702511 3.020462 3.288389 3.792193 3.265672 4.008795 3.704382 4.226091 4.474362 4.799575 5.120988 2.167573 3.411811 1.093323 3.883807 4.312626 2.156003 0.000000 5.528047 5.451402 6.385410 4.903572 5.360948 4.089026 3.738013 4.731749 3.608229 3.069092 5.707082 6.283842 5.996202 4.640225 5.417086 5.519636 6.394093 6.554003 5.076076 7.305618 6.666941 7.377229 6.927754 8.160133 8.273938 2.795349 2.414421 2.416376 1.393874 3.406938 1.395520 3.405234 0.000000 4.355659 3.907059 5.302689 4.147513 4.980742 3.375298 3.790566 4.888306 3.714099 3.593688 5.370551 6.034480 5.259806 4.937072 6.231630 6.407587 7.364908 7.646694 5.774035 8.465423 7.548215 8.590905 8.020956 9.374392 9.576194 3.406403 2.153197 3.881995 1.091427 2.484331 3.407123 4.975224 2.160969 0.000000 7.027893 7.196007 7.746497 6.203397 6.316463 5.519298 4.715588 5.412672 4.645967 3.791599 6.500090 6.945896 7.087666 5.015001 5.096907 5.116364 5.761660 5.785602 4.984516 6.362777 6.118935 6.374182 6.150563 7.095584 7.112724 3.410259 3.881605 2.156146 3.406475 4.974520 1.092267 2.478389 2.161333 4.311126 0.000000 6.270423 6.094951 7.202586 5.622196 6.134598 4.625173 4.219249 5.210531 3.802210 3.731366 6.755850 7.308419 6.995138 5.732363 6.465898 6.496521 7.414940 7.455281 6.019881 8.267624 7.690358 8.286754 7.748980 9.101965 9.132356 3.887676 3.404570 3.405794 2.158861 4.309654 2.159393 4.305342 1.092327 2.491676 2.489442 0.000000 3.934837 4.782187 3.830753 3.486556 2.936152 4.260793 4.219275 4.281356 5.247216 3.588735 3.100199 4.091615 3.375944 1.834113 2.932679 4.238012 3.162476 5.347503 4.600690 4.546292 2.647191 5.474532 6.332105 5.092933 6.523869 2.871759 3.671150 3.637571 4.848601 3.721590 4.825792 3.682154 5.330511 5.630045 5.603747 6.366781 0.000000 4.518666 5.397714 4.613046 3.670432 2.930949 4.148295 3.664615 3.523322 4.635003 2.985375 4.400690 5.349720 4.688409 2.836136 3.536705 4.821393 3.482469 5.784374 5.278454 4.730410 2.841106 5.748000 6.785352 5.123630 6.730477 3.202571 4.078403 3.484584 4.969225 4.409389 4.499087 3.405081 5.147459 5.811065 5.093815 6.089328 1.400400 0.000000 3.756136 4.710421 3.282907 3.598639 2.956256 4.696403 4.917160 4.822740 6.004183 4.543290 3.308827 4.335214 3.239151 2.788095 3.913237 5.211544 3.998376 6.288181 5.562016 5.330261 3.322885 6.339835 7.278300 5.752984 7.359083 4.068899 4.613062 4.991484 5.840758 4.362442 6.146342 5.069430 6.508509 6.469742 6.965656 7.528879 1.397496 2.415867 0.000000 4.893234 5.886511 4.895371 3.946297 2.950080 4.488182 3.928734 3.386821 4.893284 3.562935 5.508744 6.511870 5.617625 4.130117 4.800901 6.132023 4.494621 7.009478 6.645729 5.637666 3.629048 6.799914 8.043119 5.806265 7.715922 4.525584 5.241981 4.758903 6.029541 5.486098 5.619798 4.658093 6.197005 6.771789 6.124707 7.045527 2.422564 1.392691 2.789477 0.000000 5.070943 5.822329 5.344321 4.128541 3.561114 4.281702 3.549774 3.562533 4.354648 2.650991 4.761545 5.604233 5.198323 2.984685 3.406125 4.520255 3.431758 5.413439 4.961171 4.547200 3.036155 5.425676 6.356537 4.999849 6.375280 2.836758 3.848560 2.698852 4.545318 4.436234 3.628940 2.526912 4.454155 5.484203 4.100022 5.355925 2.166681 1.092135 3.409094 2.151304 0.000000 4.188145 5.252830 3.658453 3.867953 2.963101 4.988193 5.107489 4.714042 6.196244 4.934635 4.683177 5.709855 4.477557 4.098137 5.089547 6.447887 4.912673 7.436857 6.876087 6.158262 4.025668 7.314924 8.468969 6.378267 8.278473 5.172631 5.662862 5.950076 6.759748 5.442616 7.005457 5.984315 7.361568 7.337432 7.749218 8.315611 2.420963 2.787716 1.394621 2.414901 3.879756 0.000000 3.804610 4.637786 3.138278 4.017482 3.603789 5.196334 5.638759 5.664922 6.705950 5.285298 2.744186 3.702815 2.536777 2.883506 4.055724 5.215889 4.303623 6.317371 5.465690 5.591569 3.796902 6.478441 7.244665 6.086519 7.495703 4.378170 4.795496 5.471539 6.112341 4.341909 6.657214 5.603986 6.929648 6.664164 7.545504 7.970980 2.152733 3.402831 1.093125 3.882556 4.307710 2.166569 0.000000 4.739604 5.816444 4.469891 4.034930 2.961114 4.892684 4.661536 4.042366 5.688481 4.515984 5.624976 6.664690 5.530623 4.631367 5.457683 6.842155 5.123964 7.753946 7.342747 6.294866 4.156986 7.519971 8.809458 6.403444 8.440589 5.360685 5.931729 5.855944 6.843769 5.930461 6.782730 5.816701 7.227756 7.473966 7.387570 8.102902 2.797759 2.415263 2.416331 1.395861 3.401522 1.393991 3.411039 0.000000 5.661305 6.617177 5.778000 4.566575 3.597418 4.862774 4.032100 3.332540 4.842615 3.717552 6.493466 7.474254 6.636213 4.991345 5.503077 6.773972 5.104632 7.554748 7.317319 6.107213 4.268070 7.265722 8.570776 6.176386 8.112837 5.122233 5.842225 5.096245 6.438881 6.217887 5.776572 4.933360 6.408793 7.187145 6.116262 7.148465 3.410728 2.155236 3.881625 1.092153 2.472793 3.406033 4.974692 2.161683 0.000000 4.537752 5.581280 3.804676 4.442167 3.613563 5.662997 5.936293 5.501814 7.014620 5.882252 5.209521 6.193931 4.845933 4.943567 5.948594 7.279084 5.752578 8.252807 7.687774 6.948586 4.863242 8.111051 9.274872 7.114676 9.050317 6.117403 6.503703 6.980487 7.621974 6.147097 8.035741 7.037424 8.320121 8.115318 8.810097 9.267473 3.408291 3.879632 2.156092 3.406010 4.971651 1.091932 2.493706 2.159636 4.310085 0.000000 5.422029 6.504687 5.125083 4.701412 3.612044 5.513749 5.241641 4.447374 6.200518 5.248688 6.669668 7.711887 6.504954 5.723478 6.505558 7.895991 6.072634 8.758536 8.423743 7.163472 5.056310 8.439055 9.825067 7.154305 9.313563 6.400931 6.919665 6.837684 7.756041 6.907387 7.687931 6.782383 8.109135 8.336300 8.237528 8.925945 3.889951 3.404983 3.406478 2.160267 4.301535 2.159221 4.314702 1.092201 2.490910 2.489630 0.000000 C21H23BOP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0088609999998 AuxInfo=1/0/N:22,33,44,18,20,29,31,40,42,16,17,27,28,38,39,15,26,37,11,14;1,7,4,6/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4;1.3,3.3/rA:47nC3HHC3HOCHHHBHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;s11;s11;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s14;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:-3.5076,-.5258,1.9088;-3.8729,.3059,2.5145;-3.1949,-1.4448,2.4038;-3.4436,-.4386,.5801;-3.0704,-1.2703,-.033;-3.8453,.652,-.1032;-3.4135,.7379,-1.4364;-3.6572,-.1802,-2.0009;-3.9359,1.5867,-1.8953;-2.3262,.9169,-1.4989;.6806,-.2577,2.8322;1.6786,.0756,3.4229;-.3804,-.5444,3.3342;.7456,-.108,.9757;2.4581,-.1144,.3461;3.3058,.932,.7347;2.9568,-1.1402,-.4618;4.6319,.9525,.3128;2.9247,1.7346,1.3711;4.2866,-1.1155,-.8829;2.3093,-1.9661,-.7637;5.1241,-.0708,-.4984;5.2856,1.7714,.6204;4.6685,-1.921,-1.5138;6.1648,-.0537,-.8292;.0162,1.4174,.2339;-1.0561,2.0149,.903;.4847,1.9794,-.9607;-1.6723,3.1458,.3713;-1.4137,1.5815,1.8404;-.1294,3.1145,-1.4872;1.3406,1.5374,-1.4778;-1.211,3.6953,-.8238;-2.521,3.5929,.8918;.2421,3.5506,-2.4171;-1.6914,4.5846,-1.2381;-.1421,-1.4464,.0897;-.4202,-1.3704,-1.2807;-.5532,-2.5698,.8122;-1.1036,-2.4035,-1.9173;-.1116,-.4955,-1.8569;-1.2487,-3.5979,.1765;-.3337,-2.6237,1.8818;-1.5244,-3.5165,-1.1875;-1.3153,-2.3365,-2.9867;-1.5773,-4.4661,.7514;-2.0687,-4.3222,-1.685; 0.3042037 0.1968613 0.1514381 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= 477 475 475 476 477 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1254.36597979537 -1254.36597980 1 0.7532 1.242965466184e+03 -7.243207954497e+03 2.586181266834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572393122 LenY= 1572163202 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. 0.7532 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14168 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.49D-14 1.00D-09 XBig12= 2.86D+02 3.51D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.49D-14 1.00D-09 XBig12= 3.61D+01 8.79D-01. 141 vectors produced by pass 2 Test12= 6.49D-14 1.00D-09 XBig12= 9.15D-01 2.00D-01. 141 vectors produced by pass 3 Test12= 6.49D-14 1.00D-09 XBig12= 1.69D-02 1.43D-02. 141 vectors produced by pass 4 Test12= 6.49D-14 1.00D-09 XBig12= 1.92D-04 1.00D-03. 141 vectors produced by pass 5 Test12= 6.49D-14 1.00D-09 XBig12= 2.20D-06 1.36D-04. 141 vectors produced by pass 6 Test12= 6.49D-14 1.00D-09 XBig12= 2.25D-08 1.21D-05. 78 vectors produced by pass 7 Test12= 6.49D-14 1.00D-09 XBig12= 2.05D-10 9.00D-07. 9 vectors produced by pass 8 Test12= 6.49D-14 1.00D-09 XBig12= 1.93D-12 8.15D-08. 3 vectors produced by pass 9 Test12= 6.49D-14 1.00D-09 XBig12= 2.24D-14 9.51D-09. 1 vectors produced by pass 10 Test12= 6.49D-14 1.00D-09 XBig12= 4.51D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1078 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.20 Bohr**3. 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0673 28.3352 43.9107 51.9739 54.8393 60.4211 68.5302 71.3531 79.3922 89.7831 97.0562 129.9842 132.4167 153.9186 172.2790 177.9985 194.0905 211.9097 232.4206 249.5224 255.8405 261.4123 282.9004 328.5273 390.1194 412.0510 417.8376 419.1116 438.6101 446.3018 491.5429 508.0957 521.0880 527.5608 535.4981 631.9615 633.1087 633.8967 686.2108 692.6948 718.1835 721.1715 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3.513 12 0.612 1.923 2.946 13 0.613 1.921 2.911 14 0.619 1.898 2.623 15 0.626 1.877 2.410 16 0.628 1.869 2.349 17 0.635 1.848 2.188 18 0.643 1.823 2.027 19 0.653 1.791 1.860 20 0.662 1.764 1.734 21 0.666 1.753 1.690 22 0.669 1.743 1.652 23 0.682 1.705 1.516 24 0.712 1.618 1.267 25 0.758 1.491 1.000 26 0.776 1.444 0.919 27 0.781 1.431 0.899 28 0.782 1.429 0.895 29 0.799 1.386 0.831 30 0.806 1.369 0.807 31 0.847 1.269 0.680 32 0.863 1.232 0.638 33 0.876 1.203 0.607 34 0.883 1.189 0.593 35 0.890 1.172 0.575 0.154222e+27 26.188147 60.300437 0.353997e+11 10.549000 24.289970 0.200000e+01 0.301030 0.693147 0.239017e+09 8.378429 19.292046 0.911356e+07 6.959688 16.025274 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7825 -0.2218 -5.6965 5.7542 -146.5426 -136.7054 -156.5752 3.2211 -0.8763 1.4326 0.0652 9.9023 -9.9675 3.2211 -0.8763 1.4326 87.7531 -6.9131 -79.9351 -39.0174 14.1573 -39.6369 -36.3125 5.1681 -20.3407 7.9672 -5643.1646 -3263.1579 -1684.1510 19.6081 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Gaussian 16 10-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 135 C1[X(C21H23BOP)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0088609999998 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chk=95_a_OlefOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 1 1 12 1 16 12 1 1 1 11 1 1 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 1 1 1 3 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 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: "95_a_OlefOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1221 A 1077 A 1077 1633 1221 89 88 2159.7399101043 47 47 47 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0446684205 0.000000 1.091876 0.000000 1.089579 1.880656 0.000000 1.333092 2.116743 2.097604 0.000000 2.125067 3.101331 2.446195 1.098547 0.000000 2.355804 2.640683 3.332388 1.348299 2.073816 0.000000 3.577193 4.000926 4.422540 2.334837 2.473866 1.403970 0.000000 3.927836 4.546657 4.605903 2.602723 2.324939 2.080685 1.104989 0.000000 4.372363 4.592460 5.312356 3.236063 3.518498 2.023182 1.097290 1.791937 0.000000 3.884477 4.344266 4.643554 2.721774 2.736075 2.079767 1.103677 1.796432 1.788014 0.000000 4.297141 4.599258 4.075830 4.702547 4.827503 5.470682 5.997846 6.494769 6.860285 5.401754 0.000000 5.436017 5.630040 5.205854 5.880707 6.025543 6.578694 7.069718 7.612752 7.879677 6.400786 1.206606 0.000000 3.436771 3.686848 3.098035 4.120634 4.370467 5.025265 5.796810 6.271677 6.673183 5.411131 1.208273 2.152118 0.000000 4.374276 4.885656 4.399274 4.220756 4.114546 4.776772 4.881737 5.315025 5.747232 4.075472 1.863723 2.625506 2.649705 0.000000 6.180589 6.705187 6.161141 5.915180 5.660676 6.365643 6.195074 6.550519 6.985744 5.230373 3.059481 3.179642 4.143686 1.824547 0.000000 7.065834 7.422528 7.120001 6.888919 6.789344 7.205464 7.064022 7.563337 7.732262 6.058771 3.564662 3.256995 4.746113 2.773937 1.401661 0.000000 6.912731 7.589165 6.793272 6.522535 6.043850 7.043409 6.712538 6.858263 7.549900 5.763475 4.100119 4.266535 5.089395 2.832237 1.397821 2.418166 0.000000 8.425218 8.808982 8.448597 8.198852 8.024092 8.492747 8.236191 8.680217 8.870508 7.190227 4.839953 4.377694 6.040964 4.082669 2.421826 1.391767 2.790253 0.000000 6.839108 7.039649 6.973168 6.775304 6.851464 7.012789 7.003515 7.639342 7.600004 6.039733 3.337691 2.918070 4.468969 2.881095 2.165028 1.092929 3.409623 2.155531 0.000000 8.300037 8.952149 8.178261 7.896508 7.407532 8.358229 7.939345 8.076432 8.714191 6.945474 5.248007 5.173086 6.315947 4.124139 2.420034 2.787677 1.395067 2.413697 3.880601 0.000000 6.561430 7.357200 6.371885 6.102020 5.473464 6.720834 6.365084 6.349717 7.273629 5.508164 4.301411 4.700432 5.103759 2.987160 2.163970 3.411367 1.092059 3.882275 4.316473 2.155807 0.000000 8.972569 9.495555 8.917174 8.643132 8.294843 9.007127 8.626947 8.909569 9.315709 7.581791 5.556301 5.222031 6.724013 4.620151 2.796947 2.415019 2.416987 1.395535 3.404707 1.393071 3.403760 0.000000 9.179184 9.466476 9.243566 9.004737 8.916351 9.227688 8.998520 9.521248 9.560313 7.947435 5.496857 4.872436 6.695632 4.926527 3.409769 2.153424 3.882226 1.091980 2.477655 3.404741 4.974246 2.161362 0.000000 8.972639 9.702667 8.798128 8.508091 7.906075 9.005237 8.508462 8.519645 9.299746 7.548474 6.128430 6.107111 7.133651 4.987339 3.407222 3.879710 2.155447 3.405121 4.972632 1.092041 2.475980 2.159089 4.309185 0.000000 10.063520 10.586108 9.999584 9.718843 9.348937 10.061165 9.630117 9.892451 10.288441 8.572510 6.597292 6.182521 7.772676 5.712170 3.889118 3.404592 3.406836 2.160173 4.305545 2.158254 4.304271 1.092171 2.491009 2.488866 0.000000 4.358728 4.643481 4.817846 3.941472 4.101457 3.951059 3.874905 4.587059 4.492413 2.956390 3.162014 3.838409 3.690231 1.846328 2.884672 3.362671 3.958836 4.639713 3.138995 5.089116 4.207292 5.370394 5.295385 5.986862 6.410861 0.000000 3.671059 3.667700 4.335457 3.438637 3.965559 3.263334 3.558190 4.474018 4.038159 2.930469 3.450053 4.194004 3.594140 2.785344 4.146482 4.497484 5.284048 5.816435 4.018085 6.444676 5.472858 6.671509 6.352711 7.355471 7.708519 1.398071 0.000000 5.517997 5.819477 6.048465 4.863381 4.905038 4.609330 4.118696 4.785535 4.535372 3.052853 4.407820 4.926013 5.056098 2.859136 3.160007 3.453940 4.011463 4.458201 3.383943 4.902943 4.351383 5.093203 5.058837 5.746517 6.034396 1.400856 2.418396 0.000000 4.383262 4.183410 5.246197 4.003649 4.649688 3.341519 3.478132 4.541964 3.562542 2.982126 4.814159 5.474235 4.905708 4.098624 5.262067 5.460272 6.363397 6.675138 4.911630 7.432415 6.578207 7.569286 7.096772 8.332549 8.549755 2.420227 1.393308 2.790604 0.000000 2.971553 2.851224 3.556497 3.128938 3.793061 3.248807 3.930511 4.784712 4.507491 3.524991 2.958419 3.786029 2.796207 2.874832 4.483213 4.890601 5.639996 6.267264 4.366396 6.869063 5.764344 7.137408 6.812125 7.778878 8.199645 2.156956 1.092940 3.407117 2.161549 0.000000 6.016378 6.157561 6.732298 5.280392 5.476341 4.667654 4.054182 4.854351 4.121943 3.107394 5.539371 6.050819 6.057758 4.149167 4.525637 4.636817 5.355208 5.530268 4.404710 6.144843 5.681799 6.222751 5.963882 6.955285 7.077198 2.421473 2.789384 1.393841 2.415666 3.882311 0.000000 6.263455 6.681017 6.673145 5.570326 5.424698 5.437561 4.821079 5.310579 5.293286 3.719061 4.715285 5.125202 5.518247 3.013435 2.702511 3.020462 3.288389 3.792193 3.265672 4.008795 3.704382 4.226091 4.474362 4.799575 5.120988 2.167573 3.411811 1.093323 3.883807 4.312626 2.156003 0.000000 5.528047 5.451402 6.385410 4.903572 5.360948 4.089026 3.738013 4.731749 3.608229 3.069092 5.707082 6.283842 5.996202 4.640225 5.417086 5.519636 6.394093 6.554003 5.076076 7.305618 6.666941 7.377229 6.927754 8.160133 8.273938 2.795349 2.414421 2.416376 1.393874 3.406938 1.395520 3.405234 0.000000 4.355659 3.907059 5.302689 4.147513 4.980742 3.375298 3.790566 4.888306 3.714099 3.593688 5.370551 6.034480 5.259806 4.937072 6.231630 6.407587 7.364908 7.646694 5.774035 8.465423 7.548215 8.590905 8.020956 9.374392 9.576194 3.406403 2.153197 3.881995 1.091427 2.484331 3.407123 4.975224 2.160969 0.000000 7.027893 7.196007 7.746497 6.203397 6.316463 5.519298 4.715588 5.412672 4.645967 3.791599 6.500090 6.945896 7.087666 5.015001 5.096907 5.116364 5.761660 5.785602 4.984516 6.362777 6.118935 6.374182 6.150563 7.095584 7.112724 3.410259 3.881605 2.156146 3.406475 4.974520 1.092267 2.478389 2.161333 4.311126 0.000000 6.270423 6.094951 7.202586 5.622196 6.134598 4.625173 4.219249 5.210531 3.802210 3.731366 6.755850 7.308419 6.995138 5.732363 6.465898 6.496521 7.414940 7.455281 6.019881 8.267624 7.690358 8.286754 7.748980 9.101965 9.132356 3.887676 3.404570 3.405794 2.158861 4.309654 2.159393 4.305342 1.092327 2.491676 2.489442 0.000000 3.934837 4.782187 3.830753 3.486556 2.936152 4.260793 4.219275 4.281356 5.247216 3.588735 3.100199 4.091615 3.375944 1.834113 2.932679 4.238012 3.162476 5.347503 4.600690 4.546292 2.647191 5.474532 6.332105 5.092933 6.523869 2.871759 3.671150 3.637571 4.848601 3.721590 4.825792 3.682154 5.330511 5.630045 5.603747 6.366781 0.000000 4.518666 5.397714 4.613046 3.670432 2.930949 4.148295 3.664615 3.523322 4.635003 2.985375 4.400690 5.349720 4.688409 2.836136 3.536705 4.821393 3.482469 5.784374 5.278454 4.730410 2.841106 5.748000 6.785352 5.123630 6.730477 3.202571 4.078403 3.484584 4.969225 4.409389 4.499087 3.405081 5.147459 5.811065 5.093815 6.089328 1.400400 0.000000 3.756136 4.710421 3.282907 3.598639 2.956256 4.696403 4.917160 4.822740 6.004183 4.543290 3.308827 4.335214 3.239151 2.788095 3.913237 5.211544 3.998376 6.288181 5.562016 5.330261 3.322885 6.339835 7.278300 5.752984 7.359083 4.068899 4.613062 4.991484 5.840758 4.362442 6.146342 5.069430 6.508509 6.469742 6.965656 7.528879 1.397496 2.415867 0.000000 4.893234 5.886511 4.895371 3.946297 2.950080 4.488182 3.928734 3.386821 4.893284 3.562935 5.508744 6.511870 5.617625 4.130117 4.800901 6.132023 4.494621 7.009478 6.645729 5.637666 3.629048 6.799914 8.043119 5.806265 7.715922 4.525584 5.241981 4.758903 6.029541 5.486098 5.619798 4.658093 6.197005 6.771789 6.124707 7.045527 2.422564 1.392691 2.789477 0.000000 5.070943 5.822329 5.344321 4.128541 3.561114 4.281702 3.549774 3.562533 4.354648 2.650991 4.761545 5.604233 5.198323 2.984685 3.406125 4.520255 3.431758 5.413439 4.961171 4.547200 3.036155 5.425676 6.356537 4.999849 6.375280 2.836758 3.848560 2.698852 4.545318 4.436234 3.628940 2.526912 4.454155 5.484203 4.100022 5.355925 2.166681 1.092135 3.409094 2.151304 0.000000 4.188145 5.252830 3.658453 3.867953 2.963101 4.988193 5.107489 4.714042 6.196244 4.934635 4.683177 5.709855 4.477557 4.098137 5.089547 6.447887 4.912673 7.436857 6.876087 6.158262 4.025668 7.314924 8.468969 6.378267 8.278473 5.172631 5.662862 5.950076 6.759748 5.442616 7.005457 5.984315 7.361568 7.337432 7.749218 8.315611 2.420963 2.787716 1.394621 2.414901 3.879756 0.000000 3.804610 4.637786 3.138278 4.017482 3.603789 5.196334 5.638759 5.664922 6.705950 5.285298 2.744186 3.702815 2.536777 2.883506 4.055724 5.215889 4.303623 6.317371 5.465690 5.591569 3.796902 6.478441 7.244665 6.086519 7.495703 4.378170 4.795496 5.471539 6.112341 4.341909 6.657214 5.603986 6.929648 6.664164 7.545504 7.970980 2.152733 3.402831 1.093125 3.882556 4.307710 2.166569 0.000000 4.739604 5.816444 4.469891 4.034930 2.961114 4.892684 4.661536 4.042366 5.688481 4.515984 5.624976 6.664690 5.530623 4.631367 5.457683 6.842155 5.123964 7.753946 7.342747 6.294866 4.156986 7.519971 8.809458 6.403444 8.440589 5.360685 5.931729 5.855944 6.843769 5.930461 6.782730 5.816701 7.227756 7.473966 7.387570 8.102902 2.797759 2.415263 2.416331 1.395861 3.401522 1.393991 3.411039 0.000000 5.661305 6.617177 5.778000 4.566575 3.597418 4.862774 4.032100 3.332540 4.842615 3.717552 6.493466 7.474254 6.636213 4.991345 5.503077 6.773972 5.104632 7.554748 7.317319 6.107213 4.268070 7.265722 8.570776 6.176386 8.112837 5.122233 5.842225 5.096245 6.438881 6.217887 5.776572 4.933360 6.408793 7.187145 6.116262 7.148465 3.410728 2.155236 3.881625 1.092153 2.472793 3.406033 4.974692 2.161683 0.000000 4.537752 5.581280 3.804676 4.442167 3.613563 5.662997 5.936293 5.501814 7.014620 5.882252 5.209521 6.193931 4.845933 4.943567 5.948594 7.279084 5.752578 8.252807 7.687774 6.948586 4.863242 8.111051 9.274872 7.114676 9.050317 6.117403 6.503703 6.980487 7.621974 6.147097 8.035741 7.037424 8.320121 8.115318 8.810097 9.267473 3.408291 3.879632 2.156092 3.406010 4.971651 1.091932 2.493706 2.159636 4.310085 0.000000 5.422029 6.504687 5.125083 4.701412 3.612044 5.513749 5.241641 4.447374 6.200518 5.248688 6.669668 7.711887 6.504954 5.723478 6.505558 7.895991 6.072634 8.758536 8.423743 7.163472 5.056310 8.439055 9.825067 7.154305 9.313563 6.400931 6.919665 6.837684 7.756041 6.907387 7.687931 6.782383 8.109135 8.336300 8.237528 8.925945 3.889951 3.404983 3.406478 2.160267 4.301535 2.159221 4.314702 1.092201 2.490910 2.489630 0.000000 C21H23BOP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0088609999998 AuxInfo=1/0/N:22,33,44,18,20,29,31,40,42,16,17,27,28,38,39,15,26,37,11,14;1,7,4,6/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4;1.3,3.3/rA:47nC3HHC3HOCHHHBHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;s11;s11;s14;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s14;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s14;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:-3.5076,-.5258,1.9088;-3.8729,.3059,2.5145;-3.1949,-1.4448,2.4038;-3.4436,-.4386,.5801;-3.0704,-1.2703,-.033;-3.8453,.652,-.1032;-3.4135,.7379,-1.4364;-3.6572,-.1802,-2.0009;-3.9359,1.5867,-1.8953;-2.3262,.9169,-1.4989;.6806,-.2577,2.8322;1.6786,.0756,3.4229;-.3804,-.5444,3.3342;.7456,-.108,.9757;2.4581,-.1144,.3461;3.3058,.932,.7347;2.9568,-1.1402,-.4618;4.6319,.9525,.3128;2.9247,1.7346,1.3711;4.2866,-1.1155,-.8829;2.3093,-1.9661,-.7637;5.1241,-.0708,-.4984;5.2856,1.7714,.6204;4.6685,-1.921,-1.5138;6.1648,-.0537,-.8292;.0162,1.4174,.2339;-1.0561,2.0149,.903;.4847,1.9794,-.9607;-1.6723,3.1458,.3713;-1.4137,1.5815,1.8404;-.1294,3.1145,-1.4872;1.3406,1.5374,-1.4778;-1.211,3.6953,-.8238;-2.521,3.5929,.8918;.2421,3.5506,-2.4171;-1.6914,4.5846,-1.2381;-.1421,-1.4464,.0897;-.4202,-1.3704,-1.2807;-.5532,-2.5698,.8122;-1.1036,-2.4035,-1.9173;-.1116,-.4955,-1.8569;-1.2487,-3.5979,.1765;-.3337,-2.6237,1.8818;-1.5244,-3.5165,-1.1875;-1.3153,-2.3365,-2.9867;-1.5773,-4.4661,.7514;-2.0687,-4.3222,-1.685; 0.3042037 0.1968613 0.1514381 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= 1202 1202 1202 1202 1202 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1254.97289661077 -1255.21501579084 -0.242119180075 -1255.46541924805 -0.250403457201 -1255.46568487801 -0.000265629964 -1255.46575836367 -0.000073485657 -1255.46578379314 -0.000025429470 -1255.46578499869 -0.000001205555 -1255.46578517952 -0.000000180825 -1255.46578523156 -0.000000052044 -1255.46578524451 -0.000000012954 -1255.46578524904 -0.000000004526 -1255.46578524995 -0.000000000914 -1255.46578525036 -0.000000000403 -1255.46578525063 -0.000000000267 -1255.46578525074 -0.000000000114 -1255.46578525 15 0.7534 1.249525868778e+03 -7.252211864492e+03 2.587524968779e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569856154 LenY= 1568364092 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. 0.7534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C H H C H O C H H H B H H P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H 13 1 1 13 1 17 13 1 1 1 11 1 1 31 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00002 0.00002 -0.00000 0.00003 -0.00001 0.00006 -0.00001 0.00000 -0.00000 -0.00000 0.02288 -0.00962 -0.00961 -0.07231 0.00499 0.00339 -0.00042 0.00112 0.00013 -0.00050 -0.00004 0.00034 0.00003 0.00000 -0.00006 0.06593 0.00348 0.00385 -0.00047 -0.00027 0.00362 0.00041 0.00097 0.00019 0.00023 -0.00005 0.02439 0.00104 0.01063 0.00156 0.00010 0.00023 -0.00037 0.00112 0.00007 0.00011 0.00003 0.02584 0.08699 -0.02099 0.03305 -0.04545 -0.03643 -0.01199 0.01457 -0.00978 -0.00079 32.81804 -43.00801 -42.97069 -130.96593 5.60815 3.80630 -0.46794 1.25567 0.58760 -0.55924 -0.19481 0.38706 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0.9751 0.1319 -0.1153 -0.0406 0.1559 -24.929 -8.771 33.699 -8.895 -3.13 12.025 -8.315 -2.926 11.241 14 P 31 0.4073 -0.6221 0.6687 0.2737 0.7817 0.5604 0.8713 0.0452 -0.4886 -0.0093 -0.005 0.0143 -1.246 -0.669 1.915 -0.445 -0.239 0.683 -0.416 -0.223 0.639 15 C 13 0.0912 0.7889 0.6077 0.6442 0.4186 -0.6401 0.7594 -0.4499 0.47 -0.0067 1.0E-4 0.0066 -0.901 0.016 0.884 -0.321 0.006 0.316 -0.3 0.005 0.295 16 C 13 0.4603 0.8458 0.2697 0.8832 -0.4669 -0.0429 -0.0897 -0.258 0.962 -0.0053 -0.0015 0.0068 -0.713 -0.203 0.916 -0.255 -0.072 0.327 -0.238 -0.068 0.306 17 C 13 0.2324 -0.4651 0.8542 0.1004 0.885 0.4546 0.9674 0.0199 -0.2523 -0.0039 -0.0011 0.005 -0.527 -0.142 0.668 -0.188 -0.051 0.239 -0.176 -0.047 0.223 18 C 13 0.6521 -0.6175 0.44 -1.0E-4 0.5802 0.8145 0.7582 0.5311 -0.3783 -0.0043 -0.002 0.0063 -2.282 -1.091 3.373 -0.814 -0.389 1.204 -0.761 -0.364 1.125 19 H 1 0.5557 -0.4368 0.7074 0.3368 0.8962 0.2888 0.7601 -0.0778 -0.6451 -0.0033 0.0 0.0033 -0.446 0.0 0.446 -0.159 0.0 0.159 -0.149 0.0 0.149 20 C 13 0.7065 -0.4485 0.5475 0.5758 0.814 -0.0763 -0.4114 0.3692 0.8333 -0.0022 -0.0019 0.0041 -1.179 -1.019 2.198 -0.421 -0.363 0.784 -0.393 -0.34 0.733 21 H 1 0.2429 0.8703 0.4285 0.9641 -0.1677 -0.2059 0.1073 -0.4631 0.8798 -0.0041 -0.0016 0.0057 -0.547 -0.212 0.759 -0.195 -0.076 0.271 -0.183 -0.071 0.253 22 C 13 0.374 -0.2095 0.9035 -0.255 0.9133 0.3174 0.8917 0.3491 -0.2881 -0.001 -7.0E-4 0.0017 -0.53 -0.397 0.927 -0.189 -0.142 0.331 -0.177 -0.133 0.309 23 H 1 0.5409 -0.3967 0.7416 0.4314 0.8878 0.1603 0.722 -0.2332 -0.6514 -8.0E-4 -7.0E-4 0.0015 -0.407 -0.372 0.78 -0.145 -0.133 0.278 -0.136 -0.124 0.26 24 H 1 0.2101 0.8766 0.4329 0.3899 -0.4812 0.7851 0.8966 0.0038 -0.4429 -0.001 -5.0E-4 0.0014 -0.516 -0.256 0.772 -0.184 -0.091 0.275 -0.172 -0.085 0.257 25 H 1 0.8891 0.2221 -0.4003 0.2131 0.5731 0.7913 -0.4052 0.7888 -0.4622 -0.0413 -0.0384 0.0797 -5.537 -5.158 10.696 -1.976 -1.841 3.816 -1.847 -1.721 3.568 26 C 13 0.725 0.6886 0.0131 -0.6691 0.6997 0.2506 0.1634 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5.72507 5.72978 5.74253 5.74555 5.75118 5.75943 5.76881 5.77385 5.80176 5.80848 5.81207 5.81491 5.96660 5.97486 5.98832 6.04092 6.07015 6.09773 6.10505 6.11041 6.15758 6.16824 6.19620 6.22477 6.23250 6.24689 6.26627 6.34634 6.58872 6.61261 6.62892 6.67919 6.69368 6.72431 6.87818 6.90237 6.94089 7.08854 7.37758 7.58041 8.11580 8.13435 8.16227 15.44145 16.57387 22.74964 22.89174 22.90151 23.15088 23.16972 23.18852 23.24221 23.26007 23.27374 23.27748 23.28307 23.29864 23.31723 23.33680 23.35712 23.39092 23.70979 23.72738 24.04044 24.07627 24.08290 44.43808 2-A. 0.7677 -0.1309 -5.4714 5.5265 -147.2640 -137.2568 -156.7562 2.7693 -1.0792 1.5148 -0.1717 9.8356 -9.6639 2.7693 -1.0792 1.5148 92.1258 -6.8901 -78.1157 -39.4722 16.7080 -39.7275 -36.0061 4.7148 -20.8894 7.4528 -5686.7632 -3285.0906 -1702.2703 8.2478 -22.4680 8.0659 -47.4676 -40.1533 18.0684 -1461.5871 -1225.5167 -787.7005 80.5157 10.1556 4.7299 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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) GINC-NODO01 AIMARA 2024-12-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1255.4657853 S2=0.753362 S2-1=0. 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