Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 12-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 57 58 315 (5D, 7F) def2SVP 102 102 C1[X(C11H21BNO2)] C1[X(C11H21BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 188.93419999999998 0 2 AuxInfo=1/0/N:32,4,8,16,18,1,6,13,21,7,29,25,24,30,31/E:(3,4,5)(7,8,9)/CRV:2.3,11.3,12.4,13.4,14.1/rA:36nCHHC3HCCCHHHHCHHCHCHHCHHN4B4HHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s1s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:1.1334,2.0423,.3381;1.0093,1.9272,1.4751;1.5376,3.0859,.1904;2.2236,1.0889,-.0877;2.867,1.3855,-.9096;-.6447,-.3047,-1.0691;-2.5339,-1.4109,.0914;-1.2103,-1.6547,-.6506;-.9123,-.0396,-2.1036;.448,-.2631,-1.0044;-1.3576,-2.2933,-1.5354;-.4998,-2.1704,.0124;-2.6244,1.0008,-.6476;-3.0932,1.6777,.0654;-2.6085,1.4992,-1.6261;-3.3494,-.3784,-.7114;-3.1044,-2.3434,.2047;-2.2132,-.7952,1.4508;-3.1486,-.4563,1.9441;-1.7495,-1.5359,2.121;-1.2339,.3735,1.2401;-1.5105,1.2693,1.8159;-.2086,.0837,1.496;-1.1988,.7942,-.2081;-.2399,2.1185,-.3423;-.1414,2.3304,-1.5472;-.7993,3.0214,.2651;-4.3617,-.2801,-.2944;2.3598,-.2496,.465;1.6145,-.7119,1.3233;3.3244,-1.1021,-.0066;4.3191,-.6925,-.8937;4.9882,-1.5547,-1.0359;3.9108,-.402,-1.886;4.9106,.1466,-.4958;-3.4739,-.7145,-1.7479; /usr/local/CompChem/Gaussian/g16/g16 Output=96_p_OlefCOOMe.log chk=96_p_OlefCOOMe.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 12 1 1 12 1 12 12 12 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 1 12 16 16 12 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 1 0 0 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 4 4 6 6 6 6 7 7 7 7 8 8 13 13 13 13 16 16 18 18 18 21 21 21 24 25 25 29 29 31 32 32 32 2 3 4 25 5 29 8 9 10 24 8 16 17 18 11 12 14 15 16 24 28 36 19 20 21 22 23 24 25 26 27 30 31 32 33 34 35 1.1495 1.1288 1.5096 1.5345 1.0852 1.4545 1.5223 1.1009 1.0954 1.502 1.5369 1.5414 1.099 1.5264 1.1011 1.1002 1.0892 1.0983 1.5595 1.506 1.0992 1.0967 1.1105 1.1013 1.5392 1.1003 1.0958 1.5085 1.6406 1.2273 1.2236 1.2271 1.3711 1.3943 1.1005 1.1116 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 8 8 8 9 9 10 8 8 8 16 16 17 6 6 6 7 7 11 14 14 14 15 15 16 7 7 7 13 13 28 7 7 7 19 19 20 18 18 18 22 22 23 6 6 6 13 13 21 1 1 1 24 24 26 4 4 30 29 31 31 31 33 33 34 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 31 32 32 32 32 32 32 3 4 25 4 25 25 5 29 29 9 10 24 10 24 24 16 17 18 17 18 18 7 11 12 11 12 12 15 16 24 16 24 24 13 28 36 28 36 36 19 20 21 20 21 21 22 23 24 23 24 24 13 21 25 21 25 25 24 26 27 26 27 27 30 31 31 32 33 34 35 34 35 35 105.1094 107.0794 110.3012 106.7656 102.502 123.5439 117.9821 122.7966 118.9372 112.4301 112.8312 110.7427 106.7866 105.8315 107.8408 108.0864 111.2431 108.2428 110.3311 107.7433 111.0676 108.182 110.0673 109.964 111.3914 109.8496 107.388 107.901 112.1064 107.5618 111.8114 107.976 109.3109 108.975 110.4596 110.3066 109.4827 111.2548 106.3431 109.9839 111.0423 108.5446 106.8329 111.4099 109.0338 112.7465 111.2567 110.9766 109.1646 106.3308 106.0331 106.399 110.7858 109.1523 107.239 114.7514 108.498 116.5359 111.8428 103.0454 105.4577 106.7264 113.3709 123.7527 120.4873 115.7008 122.5565 106.6049 112.4955 112.1581 108.227 108.4871 108.7096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 3 3 25 25 2 2 2 3 3 3 4 4 4 1 1 5 5 9 9 9 10 10 10 24 24 24 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 17 17 17 14 14 14 15 15 15 24 24 24 14 14 14 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 18 18 18 22 22 22 23 23 23 6 6 6 13 13 13 21 21 21 4 30 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 29 29 31 31 31 4 4 4 4 4 4 25 25 25 25 25 25 25 25 25 29 29 29 29 8 8 8 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 31 31 32 32 32 5 29 5 29 5 29 24 26 27 24 26 27 24 26 27 30 31 30 31 7 11 12 7 11 12 7 11 12 13 21 25 13 21 25 13 21 25 6 11 12 6 11 12 6 11 12 13 28 36 13 28 36 13 28 36 19 20 21 19 20 21 19 20 21 7 28 36 7 28 36 7 28 36 6 21 25 6 21 25 6 21 25 22 23 24 22 23 24 22 23 24 6 13 25 6 13 25 6 13 25 1 26 27 1 26 27 1 26 27 32 32 33 34 35 -146.3558 39.8384 -34.1858 152.0084 83.9129 -89.8929 -63.0831 175.5098 53.3989 -174.5955 63.9974 -58.1136 65.3048 -56.1023 -178.2132 -0.5498 176.5299 -174.2992 2.7805 -95.6921 26.2253 144.3373 143.458 -94.6246 23.4875 22.4672 144.3846 -97.5033 -73.8353 42.4054 161.8165 48.2704 164.511 -76.0778 162.2634 -81.4959 37.9152 45.0929 -76.007 165.1352 166.3653 45.2654 -73.5924 -71.3437 167.5563 48.6986 -67.6854 172.0023 54.7254 170.4784 50.1661 -67.1108 49.0752 -71.237 171.486 170.9134 -71.0489 48.7938 54.2548 172.2925 -67.8648 -66.6884 51.3493 171.192 -101.9093 19.003 136.253 136.7651 -102.3227 14.9274 17.2622 138.1744 -104.5755 171.0809 52.484 -68.1039 -72.7111 168.692 48.1042 49.1324 -69.4646 169.9476 135.0465 -101.9251 15.8845 13.7998 136.8281 -105.3622 -103.8654 19.1629 136.9726 -64.9682 50.7514 175.2281 172.086 -72.1944 52.2823 55.9738 171.6934 -63.8299 -72.1631 52.5569 173.411 168.5475 -66.7325 54.1216 48.6559 173.376 -65.7699 8.5143 -174.1802 175.7717 -65.7537 57.17 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 330 A 315 A 522 330 1097.6207883845 36 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 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00332 0.00482 0.00569 0.00649 0.00780 0.01043 0.01338 0.01378 0.01924 0.01956 0.02029 0.02264 0.03206 0.03347 0.03768 0.04026 0.04091 0.04243 0.04539 0.04715 0.04756 0.04818 0.04863 0.04950 0.05249 0.05348 0.05406 0.05606 0.05774 0.06678 0.06843 0.07568 0.07631 0.07638 0.07750 0.07780 0.07859 0.08062 0.08095 0.08134 0.08254 0.08710 0.08932 0.08958 0.09325 0.10103 0.10535 0.10701 0.11993 0.12391 0.12823 0.13375 0.15968 0.16010 0.16035 0.16067 0.17740 0.17845 0.19990 0.21309 0.21454 0.22785 0.23014 0.23770 0.24028 0.25198 0.25230 0.26351 0.26629 0.27649 0.27927 0.29076 0.29256 0.30198 0.30738 0.30944 0.31257 0.32310 0.32441 0.32780 0.33534 0.33549 0.33577 0.33595 0.33623 0.33653 0.33712 0.33772 0.33789 0.33842 0.34008 0.34050 0.34489 0.34900 0.35214 0.37197 0.43346 0.46667 0.51274 0.61874 0.92540 -2.58666543e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.07970 2.08595 2.77139 3.13538 2.06451 2.74089 2.90701 2.07535 2.06567 2.81960 2.89647 2.89724 2.07731 2.89591 2.07868 2.07984 2.07410 2.07451 2.91106 2.82020 2.07855 2.08106 2.08144 2.07786 2.90996 2.07508 2.07455 2.82533 3.09639 2.32185 2.31984 2.30381 2.55876 2.65710 2.07331 2.08458 2.08317 1.88251 1.93284 1.93705 1.89946 1.75733 2.04080 2.05727 2.13581 2.08803 1.96173 1.95057 1.93184 1.87509 1.85536 1.88477 1.89018 1.93181 1.88872 1.93095 1.88874 1.93203 1.89015 1.92018 1.92514 1.93560 1.92040 1.87269 1.86885 1.95743 1.85831 1.96871 1.87182 1.93286 1.89158 1.93237 1.91942 1.91833 1.93660 1.86590 1.91723 1.93109 1.89241 1.86844 1.94159 1.91342 1.96384 1.95074 1.93126 1.88581 1.86585 1.86133 1.88230 1.90319 1.95040 1.89502 1.88477 1.94624 1.98605 1.95955 1.89550 1.83582 1.82527 1.95803 2.15234 2.08523 2.04520 2.12532 1.85795 1.95587 1.95496 1.89299 1.89751 1.90242 -2.76834 0.44282 -0.70183 2.50933 1.27287 -1.79916 -0.97100 -3.05380 1.05395 -2.96060 1.23978 -0.93565 1.26895 -0.81385 -2.98928 0.15069 -3.02290 -2.92015 0.18944 -1.77163 0.34648 2.40905 2.40156 -1.76351 0.29907 0.30004 2.41816 -1.80246 -1.21316 0.84150 3.00111 0.92193 2.97660 -1.14698 2.92970 -1.29882 0.86079 0.84949 -1.25909 2.95493 2.96904 0.86046 -1.20870 -1.19420 2.98041 0.91124 -1.17682 3.00113 0.94296 2.98628 0.88105 -1.17712 0.86685 -1.23838 2.98663 2.98661 -1.23741 0.86153 0.94200 3.00116 -1.18309 -1.17677 0.88240 2.98134 -1.79938 0.31455 2.37463 2.37192 -1.79734 0.26274 0.27390 2.38783 -1.83527 3.00204 0.94211 -1.17069 -1.28520 2.93806 0.82526 0.86971 -1.19022 2.98017 2.36418 -1.79346 0.27819 0.25410 2.37964 -1.83189 -1.80910 0.31644 2.38809 -1.18499 0.86163 2.93613 2.95417 -1.28240 0.79210 0.94014 2.98676 -1.22192 -1.32286 0.82898 2.89463 2.89288 -1.23847 0.82718 0.81228 2.96411 -1.25342 0.11396 -3.05769 3.02574 -1.19060 0.95393 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 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0.00006 0.00006 0.00006 0.00007 0.00008 0.00007 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 0.00004 0.00007 0.00007 0.00004 0.00007 0.00007 0.00003 0.00006 0.00006 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00001 0.00007 0.00004 0.00003 0.00009 0.00048 0.00039 -0.00039 -0.00039 -0.00040 2.07970 2.08593 2.77136 3.13546 2.06451 2.74089 2.90698 2.07535 2.06568 2.81960 2.89648 2.89725 2.07731 2.89590 2.07868 2.07984 2.07410 2.07450 2.91104 2.82024 2.07855 2.08106 2.08144 2.07786 2.90996 2.07508 2.07455 2.82532 3.09631 2.32185 2.31984 2.30379 2.55879 2.65709 2.07331 2.08458 2.08317 1.88257 1.93290 1.93694 1.89953 1.75733 2.04075 2.05727 2.13583 2.08800 1.96173 1.95064 1.93182 1.87501 1.85533 1.88482 1.89020 1.93181 1.88870 1.93096 1.88873 1.93203 1.89014 1.92018 1.92514 1.93561 1.92040 1.87269 1.86886 1.95744 1.85831 1.96872 1.87182 1.93284 1.89158 1.93237 1.91942 1.91833 1.93660 1.86590 1.91722 1.93109 1.89240 1.86845 1.94161 1.91341 1.96386 1.95078 1.93126 1.88580 1.86582 1.86131 1.88228 1.90321 1.95040 1.89500 1.88475 1.94626 1.98603 1.95956 1.89547 1.83580 1.82528 1.95809 2.15239 2.08515 2.04522 2.12528 1.85797 1.95587 1.95496 1.89298 1.89751 1.90242 -2.76829 0.44286 -0.70164 2.50951 1.27307 -1.79897 -0.97119 -3.05397 1.05374 -2.96081 1.23960 -0.93588 1.26869 -0.81409 -2.98957 0.15044 -3.02325 -2.92041 0.18909 -1.77144 0.34668 2.40926 2.40182 -1.76325 0.29933 0.30019 2.41831 -1.80230 -1.21326 0.84139 3.00103 0.92181 2.97646 -1.14708 2.92949 -1.29904 0.86060 0.84938 -1.25919 2.95482 2.96895 0.86038 -1.20879 -1.19430 2.98031 0.91114 -1.17684 3.00111 0.94294 2.98625 0.88101 -1.17716 0.86682 -1.23841 2.98660 2.98658 -1.23744 0.86149 0.94196 3.00112 -1.18314 -1.17681 0.88236 2.98128 -1.79930 0.31463 2.37471 2.37198 -1.79728 0.26280 0.27397 2.38790 -1.83520 3.00200 0.94206 -1.17074 -1.28524 2.93801 0.82521 0.86967 -1.19027 2.98012 2.36421 -1.79339 0.27826 0.25413 2.37971 -1.83182 -1.80908 0.31650 2.38815 -1.18501 0.86160 2.93608 2.95415 -1.28243 0.79205 0.94016 2.98677 -1.22194 -1.32286 0.82896 2.89467 2.89290 -1.23846 0.82725 0.81232 2.96414 -1.25333 0.11444 -3.05730 3.02536 -1.19099 0.95353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001185 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.285307e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 6 6 6 6 7 7 7 7 8 8 13 13 13 13 16 16 18 18 18 21 21 21 24 25 25 29 29 31 32 32 32 2 3 4 25 5 29 8 9 10 24 8 16 17 18 11 12 14 15 16 24 28 36 19 20 21 22 23 24 25 26 27 30 31 32 33 34 35 1.1005 1.1038 1.4666 1.6592 1.0925 1.4504 1.5383 1.0982 1.0931 1.4921 1.5327 1.5332 1.0993 1.5324 1.1 1.1006 1.0976 1.0978 1.5405 1.4924 1.0999 1.1012 1.1015 1.0996 1.5399 1.0981 1.0978 1.4951 1.6385 1.2287 1.2276 1.2191 1.354 1.4061 1.0971 1.1031 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 8 8 8 9 9 10 8 8 8 16 16 17 6 6 6 7 7 11 14 14 14 15 15 16 7 7 7 13 13 28 7 7 7 19 19 20 18 18 18 22 22 23 6 6 6 13 13 21 1 1 1 24 24 26 4 4 30 29 31 31 31 33 33 34 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 31 32 32 32 32 32 32 3 4 25 4 25 25 5 29 29 9 10 24 10 24 24 16 17 18 17 18 18 7 11 12 11 12 12 15 16 24 16 24 24 13 28 36 28 36 36 19 20 21 20 21 21 22 23 24 23 24 24 13 21 25 21 25 25 24 26 27 26 27 27 30 31 31 32 33 34 35 34 35 35 107.8599 110.7435 110.985 108.8312 100.6877 116.9293 117.8726 122.3729 119.6354 112.3989 111.7594 110.6861 107.4349 106.3042 107.9891 108.2992 110.6846 108.2155 110.6355 108.2167 110.6971 108.2974 110.0184 110.3022 110.9017 110.0311 107.297 107.0774 112.1527 106.4735 112.7985 107.2476 110.745 108.3798 110.7164 109.9748 109.9122 110.9589 106.908 109.849 110.6431 108.4271 107.054 111.2449 109.6307 112.5196 111.7692 110.6531 108.0488 106.9056 106.6463 107.8476 109.0445 111.7496 108.5767 107.9893 111.5114 113.7923 112.2741 108.6044 105.1846 104.5803 112.1869 123.32 119.4747 117.1813 121.7718 106.4528 112.0631 112.011 108.4601 108.7191 109.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 3 3 25 25 2 2 2 3 3 3 4 4 4 1 1 5 5 9 9 9 10 10 10 24 24 24 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 17 17 17 14 14 14 15 15 15 24 24 24 14 14 14 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 18 18 18 22 22 22 23 23 23 6 6 6 13 13 13 21 21 21 4 30 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 29 29 31 31 4 4 4 4 4 4 25 25 25 25 25 25 25 25 25 29 29 29 29 8 8 8 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 31 31 32 32 5 29 5 29 5 29 24 26 27 24 26 27 24 26 27 30 31 30 31 7 11 12 7 11 12 7 11 12 13 21 25 13 21 25 13 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0344625895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.93419999999998 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2.622723 4.837159 3.428977 5.148141 5.566993 5.703228 5.687363 5.565922 4.191536 5.125374 3.980727 3.255602 3.824080 2.195978 3.682357 3.875839 4.557250 4.766984 6.523802 1.219123 0.000000 3.774166 3.996330 4.450218 2.422762 2.674237 4.388002 6.304549 5.108042 4.894995 3.298220 5.627139 4.614232 6.464419 7.062932 6.713575 7.062704 7.068853 6.084174 7.090785 5.952883 5.118743 5.730809 4.190027 5.022822 4.854884 5.056978 5.937937 8.045734 1.354038 2.197231 0.000000 4.267919 4.739024 4.675260 2.812340 2.494803 5.136974 7.318309 6.049835 5.387373 4.067475 6.436099 5.707976 7.170315 7.796813 7.221835 7.891107 8.129291 7.221315 8.214348 7.209696 6.153939 6.708424 5.324465 5.797706 5.341157 5.276099 6.431377 8.914988 2.411512 3.495430 1.406075 0.000000 5.337024 5.737532 5.751739 3.884694 3.583583 5.985621 8.074486 6.740951 6.235163 4.913602 7.043029 6.292960 8.131665 8.796951 8.200066 8.746224 8.804833 8.018573 9.044150 7.905156 7.055268 7.659278 6.176030 6.761553 6.408044 6.328295 7.511496 9.782939 3.277550 4.204323 2.013611 1.097148 0.000000 4.284758 4.961978 4.671484 2.863934 2.257480 4.754424 7.086013 5.756620 4.792176 3.764480 6.008039 5.581020 6.790609 7.502495 6.699860 7.508075 7.910687 7.190671 8.187026 7.308771 6.145943 6.755484 5.461395 5.535243 5.067876 4.765460 6.209594 8.566504 2.813338 3.945499 2.087856 1.103112 1.785229 0.000000 4.099518 4.566525 4.268677 2.772080 2.363611 5.672050 7.883874 6.730048 5.920265 4.632996 7.210604 6.446603 7.469557 7.977563 7.492156 8.359708 8.766792 7.643450 8.566255 7.682422 6.425502 6.815440 5.608990 6.091671 5.364584 5.341386 6.335493 9.343187 2.724041 3.845250 2.086647 1.102366 1.787526 1.795524 0.000000 5.829718 6.117767 6.581045 6.241185 6.628846 2.995867 2.171828 2.671041 2.813788 4.078750 2.581377 3.729804 2.190753 3.018379 2.374904 1.101247 2.566664 3.445534 3.721705 4.309859 3.896030 4.542326 4.684237 3.134015 4.442971 4.414719 4.781637 1.768371 6.495113 6.254577 7.361821 8.075092 8.886578 7.563569 8.617120 0.000000 C11H21BNO2(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 0 188.93419999999998 AuxInfo=1/0/N:32,4,8,16,18,1,6,13,21,7,29,25,24,30,31/E:(3,4,5)(7,8,9)/CRV:2.3,11.3,12.4,13.4,14.1/rA:36nCHHC3HCCCHHHHCHHCHCHHCHHN4B4HHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s1s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:1.2399,1.8866,.5601;1.067,1.63,1.6162;1.6183,2.9229,.521;2.2407,.9945,-.0342;2.7634,1.3378,-.93;-.6928,-.3679,-1.0395;-2.7811,-1.2763,-.0344;-1.4975,-1.6535,-.7823;-.8008,-.0059,-2.0707;.3744,-.5138,-.8536;-1.7304,-2.1492,-1.7362;-.9054,-2.3609,-.1819;-2.531,1.135,-.6141;-2.9165,1.8409,.1327;-2.4093,1.6924,-1.552;-3.4377,-.1009,-.7677;-3.4673,-2.1336,.016;-2.3955,-.8079,1.3729;-3.2757,-.3812,1.8793;-2.0519,-1.6556,1.983;-1.2657,.2309,1.2476;-1.4254,1.1057,1.8918;-.287,-.2001,1.4956;-1.1677,.7367,-.1559;-.1964,2.0527,-.2539;-.0309,2.2418,-1.4566;-.8429,2.9538,.2724;-4.4332,.1108,-.3505;2.4902,-.3408,.4742;1.7952,-.8757,1.321;3.5198,-1.0631,-.0273;4.4411,-.5086,-.9333;5.2255,-1.2617,-1.0789;3.9803,-.2906,-1.9116;4.9031,.4123,-.5411;-3.5826,-.3536,-1.8297; 1.1662592 0.3585182 0.3307029 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= 330 330 330 330 330 MxSgAt= 36 MxSgA2= 36. 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= 330 330 330 330 330 MxSgAt= 36 MxSgA2= 36. 1 0.7584 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 C H H C H C C C H H H H C H H C H C H H C H H N B H H H C O O C H H H H 13 1 1 13 1 13 13 13 1 1 1 1 13 1 1 13 1 13 1 1 13 1 1 14 11 1 1 1 13 17 17 13 1 1 1 1 -0.01563 0.00809 0.00791 0.14577 -0.01096 0.00543 0.00042 0.00098 -0.00014 -0.00033 0.00005 0.00027 0.00336 -0.00002 0.00003 0.00014 0.00006 -0.00010 -0.00000 -0.00000 0.00038 0.00007 0.00002 0.00028 0.04069 -0.00075 0.00007 0.00003 -0.04837 0.06822 -0.00154 -0.00051 -0.00002 -0.00014 -0.00030 0.00000 -17.57327 36.16711 35.36526 163.87677 -49.00370 6.10270 0.47631 1.09914 -0.63107 -1.45911 0.24123 1.20417 3.77301 -0.08803 0.12907 0.15899 0.28655 -0.11344 -0.02013 -0.01541 0.43209 0.33250 0.09779 0.09036 58.36002 -3.33341 0.33318 0.13280 -54.38186 -41.35417 0.93455 -0.57811 -0.07654 -0.62815 -1.35646 0.00210 -6.27058 12.90532 12.61920 58.47531 -17.48574 2.17759 0.16996 0.39220 -0.22518 -0.52065 0.08608 0.42968 1.34630 -0.03141 0.04606 0.05673 0.10225 -0.04048 -0.00718 -0.00550 0.15418 0.11864 0.03490 0.03224 20.82431 -1.18945 0.11889 0.04739 -19.40480 -14.75619 0.33347 -0.20629 -0.02731 -0.22414 -0.48402 0.00075 -5.86181 12.06405 11.79658 54.66341 -16.34587 2.03564 0.15888 0.36663 -0.21050 -0.48671 0.08046 0.40167 1.25854 -0.02936 0.04305 0.05303 0.09558 -0.03784 -0.00671 -0.00514 0.14413 0.11091 0.03262 0.03014 19.46681 -1.11191 0.11114 0.04430 -18.13984 -13.79426 0.31173 -0.19284 -0.02553 -0.20953 -0.45247 0.00070 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 0.033506 -0.001544 -0.006716 0.082284 0.003549 0.016977 0.002381 0.002744 0.001664 0.010761 0.000369 0.000759 0.005254 0.002132 0.001679 0.001537 0.000795 0.001980 0.001237 0.001450 0.003906 0.002593 0.006326 0.008208 0.038859 0.000635 0.003104 0.001030 -0.011168 0.049165 0.008810 0.002267 0.001448 0.001019 0.007310 0.000965 -0.028468 -0.002765 0.013687 -0.251819 -0.037374 -0.008374 -0.000971 -0.000532 -0.002345 -0.003961 0.000205 0.001101 -0.002685 -0.000980 -0.001148 -0.000524 -0.000074 -0.000925 -0.000659 -0.000612 -0.001827 -0.001777 -0.002912 -0.003973 -0.022539 -0.003482 0.000580 -0.000473 0.009028 -0.301452 -0.027453 -0.000334 0.000032 -0.002058 -0.002930 -0.000528 -0.005038 0.004309 -0.006971 0.169535 0.033825 -0.008604 -0.001409 -0.002212 0.000681 -0.006800 -0.000574 -0.001859 -0.002568 -0.001152 -0.000531 -0.001013 -0.000720 -0.001055 -0.000578 -0.000838 -0.002078 -0.000816 -0.003414 -0.004234 -0.016320 0.002847 -0.003684 -0.000557 0.002140 0.252287 0.018643 -0.001933 -0.001480 0.001039 -0.004380 -0.000436 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 0.013345 -0.003915 -0.004960 0.297200 0.035016 0.004204 0.001068 0.003153 0.001124 0.012206 0.001493 0.003251 0.000040 -0.000451 -0.000383 0.000860 0.000898 0.000984 0.000450 0.001328 0.000243 -0.000341 -0.000819 0.002418 -0.016306 -0.004356 -0.005987 0.000270 -0.003468 0.174061 0.010088 -0.004826 -0.002771 -0.003717 -0.003940 0.000476 0.046834 -0.010217 -0.001162 0.545028 -0.027520 0.003805 -0.000258 0.001770 0.003475 0.008968 0.000953 0.001373 0.001293 -0.000103 0.001433 0.000453 0.000050 -0.000774 -0.000648 -0.001107 -0.002828 -0.002346 -0.004887 0.001546 0.024176 0.005334 -0.000952 0.000106 -0.006543 0.513218 0.041836 -0.002419 -0.001488 -0.005404 -0.003217 0.000635 0.015696 0.002749 -0.000997 0.317727 -0.015695 0.001145 0.000026 0.000648 0.000613 0.004863 0.000909 0.000439 -0.000069 0.000099 -0.000296 0.000138 0.000009 -0.000313 -0.000187 -0.000643 -0.000294 -0.000013 -0.001389 0.000248 -0.005159 -0.003960 0.002191 0.000028 -0.023508 0.212194 0.011476 0.004084 0.001188 0.003640 0.001219 0.000182 -0.3661 -0.5664 0.7383 -0.4616 0.7995 0.3845 0.8081 0.2 0.5541 -0.0403 -0.0286 0.0689 -5.408 -3.841 9.249 -1.93 -1.371 3.3 -1.804 -1.281 3.085 1 C 13 0.8044 0.2421 0.5425 -0.0347 0.9308 -0.364 -0.5931 0.274 0.7571 -0.0096 -0.0037 0.0133 -5.129 -1.971 7.1 -1.83 -0.703 2.533 -1.711 -0.657 2.368 2 H 1 0.7828 0.1984 0.5898 -0.5812 -0.1055 0.8069 -0.2223 0.9744 -0.0327 -0.0088 -0.006 0.0149 -4.721 -3.203 7.924 -1.685 -1.143 2.828 -1.575 -1.068 2.643 3 H 1 -0.5688 0.8181 0.0841 -0.5273 -0.4413 0.7261 0.6311 0.3686 0.6825 -0.4258 -0.4194 0.8452 -57.136 -56.283 113.419 -20.388 -20.083 40.471 -19.058 -18.774 37.833 4 C 13 -0.4981 0.8671 -0.0011 0.6596 0.3797 0.6486 -0.5628 -0.3224 0.7611 -0.0575 -0.0034 0.0608 -30.662 -1.789 32.451 -10.941 -0.638 11.579 -10.228 -0.597 10.825 5 H 1 -1.0E-4 -0.6706 0.7418 -0.2165 0.7242 0.6547 0.9763 0.1605 0.1453 -0.0096 -0.0086 0.0182 -1.293 -1.153 2.447 -0.462 -0.412 0.873 -0.431 -0.385 0.816 6 C 13 0.1765 -0.4225 0.889 -0.2225 0.8627 0.4541 0.9588 0.278 -0.0583 -0.0015 -0.0012 0.0027 -0.198 -0.165 0.363 -0.071 -0.059 0.13 -0.066 -0.055 0.121 7 C 13 -0.4686 0.4027 0.7863 -0.2892 0.7711 -0.5673 0.8347 0.4932 0.2449 -0.0029 -0.0022 0.0051 -0.394 -0.294 0.688 -0.141 -0.105 0.245 -0.131 -0.098 0.229 8 C 13 -0.4688 0.8196 0.3292 -0.4695 -0.547 0.6931 0.7482 0.1704 0.6412 -0.0027 -0.0022 0.0049 -1.463 -1.151 2.614 -0.522 -0.411 0.933 -0.488 -0.384 0.872 9 H 1 -0.5646 0.7508 0.3429 -0.0978 -0.4734 0.8754 0.8196 0.4607 0.3407 -0.0109 -0.0104 0.0214 -5.826 -5.566 11.391 -2.079 -1.986 4.065 -1.943 -1.857 3.8 10 H 1 -0.6552 0.75 -0.0903 -0.3629 -0.2077 0.9084 0.6626 0.628 0.4082 -0.0012 -0.0012 0.0024 -0.645 -0.621 1.266 -0.23 -0.221 0.452 -0.215 -0.207 0.422 11 H 1 -0.63 0.4407 0.6395 0.358 -0.5659 0.7427 0.6892 0.6968 0.1987 -0.0029 -0.0015 0.0044 -1.552 -0.817 2.37 -0.554 -0.292 0.846 -0.518 -0.273 0.79 12 H 1 -0.1403 0.4893 0.8608 0.0747 0.8721 -0.4835 0.9873 0.0035 0.1589 -0.0028 -0.0026 0.0055 -0.378 -0.355 0.733 -0.135 -0.127 0.262 -0.126 -0.118 0.244 13 C 13 -0.0365 -0.47 0.8819 0.141 0.8713 0.4701 0.9893 -0.1415 -0.0344 -0.0012 -0.001 0.0022 -0.64 -0.533 1.174 -0.229 -0.19 0.419 -0.214 -0.178 0.392 14 H 1 -0.2564 0.6546 0.7112 0.3815 0.7446 -0.5478 0.8881 -0.1309 0.4406 -0.0013 -0.0011 0.0024 -0.704 -0.601 1.305 -0.251 -0.214 0.466 -0.235 -0.2 0.435 15 H 1 -0.1808 0.0355 0.9829 -0.3238 0.9415 -0.0936 0.9287 0.3352 0.1587 -0.0011 -8.0E-4 0.0019 -0.146 -0.112 0.258 -0.052 -0.04 0.092 -0.049 -0.037 0.086 16 C 13 -0.1299 0.1656 0.9776 -0.5152 0.8311 -0.2093 0.8472 0.5309 0.0227 -7.0E-4 -6.0E-4 0.0014 -0.387 -0.338 0.725 -0.138 -0.121 0.259 -0.129 -0.113 0.242 17 H 1 -0.0257 0.6696 0.7423 -0.3686 0.6839 -0.6296 0.9292 0.2898 -0.2292 -0.0013 -0.0012 0.0025 -0.176 -0.157 0.333 -0.063 -0.056 0.119 -0.059 -0.052 0.111 18 C 13 0.1183 0.5997 0.7914 -0.3507 0.7709 -0.5317 0.929 0.2147 -0.3016 -8.0E-4 -7.0E-4 0.0016 -0.436 -0.392 0.828 -0.156 -0.14 0.295 -0.145 -0.131 0.276 19 H 1 -0.0119 0.655 0.7556 -0.5462 0.6287 -0.5536 0.8376 0.4192 -0.3502 -0.0014 -0.0012 0.0026 -0.735 -0.64 1.375 -0.262 -0.228 0.491 -0.245 -0.214 0.459 20 H 1 0.3615 0.1307 0.9231 -0.0933 0.9902 -0.1037 0.9277 0.0486 -0.3702 -0.0032 -0.0018 0.005 -0.433 -0.244 0.677 -0.155 -0.087 0.242 -0.144 -0.081 0.226 21 C 13 0.4208 0.4746 0.7731 -0.1732 0.8786 -0.445 0.8905 -0.0534 -0.4519 -0.0021 -0.0017 0.0038 -1.121 -0.909 2.03 -0.4 -0.324 0.724 -0.374 -0.303 0.677 22 H 1 0.3514 0.4355 0.8288 -0.1493 0.8999 -0.4096 0.9243 -0.0202 -0.3812 -0.0062 -0.0021 0.0084 -3.317 -1.144 4.46 -1.184 -0.408 1.592 -1.106 -0.381 1.488 23 H 1 -0.2181 0.7301 0.6476 0.0339 -0.6575 0.7527 0.9753 0.1861 0.1187 -0.0045 -0.0044 0.0089 -0.173 -0.169 0.342 -0.062 -0.06 0.122 -0.058 -0.056 0.114 24 N 14 0.3555 0.8461 -0.3972 -0.1994 0.4838 0.8522 0.9132 -0.2237 0.3407 -0.027 -0.0249 0.0519 -4.617 -4.264 8.881 -1.648 -1.522 3.169 -1.54 -1.422 2.963 25 B 11 0.4698 0.8764 0.1056 -0.6496 0.2623 0.7136 0.5977 -0.4038 0.6926 -0.0063 -0.0035 0.0098 -3.358 -1.849 5.207 -1.198 -0.66 1.858 -1.12 -0.617 1.737 26 H 1 -0.3851 -0.6432 0.6618 0.5308 0.4322 0.729 0.7549 -0.632 -0.175 -0.0053 -0.0031 0.0083 -2.806 -1.642 4.448 -1.001 -0.586 1.587 -0.936 -0.548 1.484 27 H 1 -0.0298 -0.2059 0.9781 -0.1818 0.9634 0.1972 0.9829 0.1719 0.0661 -6.0E-4 -5.0E-4 0.0011 -0.302 -0.277 0.578 -0.108 -0.099 0.206 -0.101 -0.092 0.193 28 H 1 0.5319 0.5408 0.6516 0.8458 -0.3773 -0.3773 0.0419 0.7518 -0.6581 -0.0227 -0.0067 0.0294 -3.047 -0.899 3.947 -1.087 -0.321 1.408 -1.017 -0.3 1.317 29 C 13 -0.0079 0.9489 -0.3154 0.7893 -0.1878 -0.5846 0.614 0.2535 0.7475 -0.3734 -0.3724 0.7458 27.02 26.947 -53.967 9.641 9.615 -19.257 9.013 8.989 -18.001 30 O 17 -0.0796 0.9834 -0.163 0.7521 -0.0481 -0.6572 0.6542 0.1749 0.7358 -0.0302 -0.0284 0.0586 2.183 2.055 -4.238 0.779 0.733 -1.512 0.728 0.685 -1.414 31 O 17 0.2464 0.7245 -0.6437 0.687 0.3379 0.6433 0.6836 -0.6007 -0.4145 -0.0056 -0.0024 0.008 -0.752 -0.318 1.07 -0.268 -0.114 0.382 -0.251 -0.106 0.357 32 C 13 0.291 0.7172 -0.6333 0.5958 0.382 0.7064 0.7485 -0.5829 -0.3161 -0.0021 -0.0021 0.0042 -1.142 -1.117 2.259 -0.408 -0.398 0.806 -0.381 -0.372 0.754 33 H 1 0.5024 0.8614 -0.0753 0.5819 -0.2724 0.7663 0.6396 -0.4288 -0.638 -0.0045 -0.0044 0.0089 -2.425 -2.325 4.75 -0.865 -0.83 1.695 -0.809 -0.776 1.584 34 H 1 0.1882 -0.1874 0.9641 0.3484 0.9305 0.1129 0.9183 -0.3146 -0.2404 -0.0052 -0.0043 0.0095 -2.798 -2.272 5.07 -0.999 -0.811 1.809 -0.933 -0.758 1.691 35 H 1 -5.00557649e-01 -5.97657475e-01 -8.63983800e-01 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 6 1 1 6 1 6 6 6 1 1 1 1 6 1 1 6 1 6 1 1 6 1 1 7 5 1 1 1 6 8 8 6 1 1 1 1 0.067649667 -0.006723247 0.049658800 0.002817304 0.002054819 -0.024145058 -0.005311548 -0.014198619 0.001207671 -0.015265556 0.003604298 0.004454054 0.003339894 0.001323979 -0.004415992 0.001586313 0.007247102 0.001390564 -0.001205849 0.003921732 -0.005338735 -0.002315373 -0.005571329 0.001782102 0.000639432 -0.000134937 0.001483676 -0.002356972 -0.001918723 -0.001152449 -0.000325854 0.000447155 0.000486223 0.000256946 -0.000602674 0.000266535 0.009227872 -0.009364010 -0.004428634 -0.001138031 0.003902852 0.004207155 0.001174070 0.001006670 0.000667312 0.002274226 0.005376559 0.005316298 0.000496059 -0.000265716 -0.000020560 -0.003177832 0.002194680 0.005951730 0.004402050 -0.001582994 -0.002644649 -0.000675337 0.000040064 -0.000945551 -0.001665348 -0.000574891 -0.006326471 0.001004350 -0.001277478 -0.000930740 -0.002154658 -0.000228416 0.001638807 -0.002758452 -0.004471222 0.004959611 -0.044901734 0.008923908 -0.024978450 -0.003314931 -0.000057442 -0.002557834 -0.010179894 0.001169893 -0.004123661 -0.000405868 0.000310962 0.000770536 -0.000220134 -0.012794255 0.006641013 0.010222745 0.006487155 -0.009462629 -0.013010685 0.007973731 0.008532510 0.003084459 0.002597222 -0.009663249 -0.001140746 0.001700808 0.000129974 0.001580283 -0.001367049 0.004238304 0.000743375 0.001178718 0.000368465 0.001025758 -0.000329302 -0.003016676 0.067649667 0.010803683 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7587 0.7569 0.7576 0.7577 0.7577 0.7576 0.7576 0.7576 0.7575 0.7575 0.7575 0.7575 0.7575 open 1 1 1 -661.175347260598 -661.175347796802 -0.000000536204 -661.175347828521 -0.000000031719 -661.175347829115 -0.000000000595 -661.175347829635 -0.000000000520 -661.175347829666 -0.000000000031 -661.175347829674 -0.000000000008 -661.175347830 7 0.7575 6.538544308777e+02 -3.710410545004e+03 1.307332529908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637682 LenY= 1572528341 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. 0.7575 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C H H C H C C C H H H H C H H C H C H H C H H N B H H H C O O C H H H H 13 1 1 13 1 13 13 13 1 1 1 1 13 1 1 13 1 13 1 1 13 1 1 14 11 1 1 1 13 17 17 13 1 1 1 1 -0.01977 0.00334 0.01288 0.13253 -0.01064 0.00349 0.00008 0.00082 -0.00009 -0.00004 0.00003 0.00009 0.00423 -0.00002 0.00008 0.00071 0.00005 -0.00009 -0.00000 -0.00000 0.00098 0.00001 0.00001 0.00007 0.05243 -0.00094 0.00140 0.00002 -0.04511 0.06571 -0.00120 0.00080 0.00006 -0.00010 -0.00032 -0.00000 -22.22602 14.93646 57.58310 148.98467 -47.57490 3.92326 0.08682 0.92443 -0.41589 -0.17673 0.11633 0.41530 4.75258 -0.10948 0.34430 0.79315 0.23151 -0.10363 -0.00308 -0.01254 1.09643 0.03319 0.03099 0.02313 75.20512 -4.20934 6.27314 0.09292 -50.71399 -39.83503 0.72445 0.90219 0.26642 -0.42559 -1.44714 -0.01390 -7.93080 5.32970 20.54708 53.16143 -16.97591 1.39992 0.03098 0.32986 -0.14840 -0.06306 0.04151 0.14819 1.69584 -0.03907 0.12286 0.28302 0.08261 -0.03698 -0.00110 -0.00447 0.39123 0.01184 0.01106 0.00825 26.83506 -1.50200 2.23841 0.03315 -18.09601 -14.21413 0.25850 0.32192 0.09507 -0.15186 -0.51637 -0.00496 -7.41380 4.98227 19.20765 49.69594 -15.86928 1.30866 0.02896 0.30836 -0.13873 -0.05895 0.03880 0.13853 1.58529 -0.03652 0.11485 0.26457 0.07722 -0.03457 -0.00103 -0.00418 0.36573 0.01107 0.01034 0.00771 25.08573 -1.40408 2.09249 0.03099 -16.91637 -13.28754 0.24165 0.30094 0.08887 -0.14196 -0.48271 -0.00464 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 0.050953 -0.002276 -0.007940 0.252859 -0.005819 0.011693 0.001844 0.002162 0.001716 0.007750 0.000540 0.000773 0.005062 0.002516 0.001830 0.001586 0.000779 0.001707 0.001166 0.001207 0.003740 0.002459 0.005322 0.008497 0.045037 -0.000177 0.003059 0.001090 -0.009457 0.047221 -0.006241 0.001921 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2.29921 2.30659 2.32526 2.34776 2.38377 2.40381 2.40542 2.42234 2.42973 2.45005 2.46756 2.49549 2.50221 2.50703 2.52628 2.54696 2.58611 2.58975 2.63199 2.63450 2.63751 2.69000 2.69386 2.69975 2.71472 2.72841 2.73104 2.73710 2.75602 2.76216 2.77628 2.81459 2.84388 2.84845 2.85730 2.89366 2.89948 2.90229 2.91392 2.93225 2.96175 2.99083 3.00673 3.01240 3.02826 3.04266 3.07463 3.08624 3.09689 3.11502 3.14517 3.16538 3.17658 3.18218 3.18618 3.19136 3.26149 3.27264 3.28084 3.34466 3.53333 3.74923 3.79459 2-A. -8.72692775e-01 -4.03327069e-01 -9.39540072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2182 -1.0252 -2.3881 3.4167 -76.9745 -103.2533 -93.0802 5.6573 -7.6424 4.6004 14.1282 -12.1507 -1.9775 5.6573 -7.6424 4.6004 51.9556 -42.6291 -0.2843 0.2921 6.3212 -25.4426 -0.1464 -7.3140 2.6888 6.4083 -3040.7418 -1000.5810 -547.9286 -26.7844 -101.9360 13.5687 11.2697 -4.4723 11.6996 -723.8631 -640.4492 -255.8099 19.8745 -8.3503 -5.5353 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -661.1753478 0.757548 0. 0.750036 7.332E-9 5.781E-6 10.1574887,-8.288437,-1.8690517,4.3731936,-6.1828439,3.6999774 C01 [X(C11H21B1N1O2)] -0.8672896 -0.492602 -0.9011953 0.000016903 0.000016250 0.000013588 -0.000004957 -0.000001296 0.000002078 -0.000001925 -0.000005666 -0.000002209 -0.000002369 -0.000010309 -0.000006808 0.000005102 0.000000262 0.000002870 -0.000007306 -0.000006332 0.000011237 -0.000002136 0.000002084 -0.000001155 0.000004064 0.000005345 -0.000004025 0.000003625 0.000003781 -0.000000851 0.000009137 0.000002533 -0.000005818 -0.000000035 0.000000297 -0.000001211 -0.000000777 0.000000405 -0.000000530 -0.000013199 0.000004733 -0.000004256 0.000000236 0.000000121 -0.000000700 0.000001673 0.000001729 0.000000944 0.000001910 0.000003888 0.000000303 -0.000000395 0.000000212 -0.000002182 -0.000001199 0.000001996 -0.000002577 -0.000002368 -0.000001202 -0.000001857 -0.000001629 -0.000000543 -0.000001647 -0.000001378 -0.000008361 0.000000475 0.000000888 0.000000878 -0.000001561 0.000002864 0.000002095 -0.000002331 0.000012949 -0.000005692 0.000002481 -0.000005485 -0.000005544 -0.000006518 0.000001030 -0.000002466 0.000001467 -0.000000998 -0.000001210 0.000004786 -0.000000356 0.000001643 -0.000002017 -0.000022040 0.000001639 0.000022931 0.000003816 0.000003261 -0.000008911 0.000004925 -0.000006279 -0.000014194 -0.000002054 0.000001423 0.000006805 0.000001002 -0.000000530 0.000000514 0.000000846 -0.000000481 0.000000282 -0.000000957 0.000000219 0.000001740 0.000000593 0.000001115 -0.000001142 188.93419999999998 AuxInfo=1/0/N:32,4,8,16,18,1,6,13,21,7,29,25,24,30,31/E:(3,4,5)(7,8,9)/CRV:2.3,11.3,12.4,13.4,14.1/rA:36nCHHC3HCCCHHHHCHHCHCHHCHHN4B4HHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s1s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:1.2179,1.9577,.4248;1.0602,1.7704,1.4977;1.5655,2.9991,.3104;2.2401,1.0554,-.1153;2.7459,1.3504,-1.0376;-.6596,-.4572,-.9966;-2.7131,-1.3529,.0884;-1.4245,-1.7443,-.6434;-.7855,-.1711,-2.0494;.4128,-.5592,-.8109;-1.6496,-2.3117,-1.5584;-.8077,-2.3909,-.0009;-2.5378,1.0184,-.6596;-2.9383,1.7632,.04;-2.4392,1.5124,-1.6349;-3.4091,-.2507,-.7186;-3.3736,-2.2239,.2044;-2.3312,-.7768,1.4561;-3.2198,-.3412,1.9398;-1.9586,-1.5698,2.1204;-1.2332,.2827,1.2486;-1.4137,1.1953,1.8321;-.2406,-.1017,1.5169;-1.1601,.6922,-.1875;-.2285,2.0255,-.3854;-.0773,2.135,-1.5998;-.8972,2.9421,.083;-4.4073,-.0391,-.308;2.5321,-.2336,.4821;1.8591,-.7279,1.3704;3.5788,-.9592,.0224;4.4769,-.443,-.9283;5.2819,-1.1816,-1.0285;4.0028,-.3069,-1.915;4.9146,.5158,-.6052;-3.5542,-.5808,-1.7591; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 102 C1[X(C11H21BNO2)] 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 0 188.93419999999998 AuxInfo=1/0/N:32,4,8,16,18,1,6,13,21,7,29,25,24,30,31/E:(3,4,5)(7,8,9)/CRV:2.3,11.3,12.4,13.4,14.1/rA:36nCHHC3HCCCHHHHCHHCHCHHCHHN4B4HHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s1s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:1.2179,1.9577,.4248;1.0602,1.7704,1.4977;1.5655,2.9991,.3104;2.2401,1.0554,-.1153;2.7459,1.3504,-1.0376;-.6596,-.4572,-.9966;-2.7131,-1.3529,.0884;-1.4245,-1.7443,-.6434;-.7855,-.1711,-2.0494;.4128,-.5592,-.8109;-1.6496,-2.3117,-1.5584;-.8077,-2.3909,-.0009;-2.5378,1.0184,-.6596;-2.9383,1.7632,.04;-2.4392,1.5124,-1.6349;-3.4091,-.2507,-.7186;-3.3736,-2.2239,.2044;-2.3312,-.7768,1.4561;-3.2198,-.3412,1.9398;-1.9586,-1.5698,2.1204;-1.2332,.2827,1.2486;-1.4137,1.1953,1.8321;-.2406,-.1017,1.5169;-1.1601,.6922,-.1875;-.2285,2.0255,-.3854;-.0773,2.135,-1.5998;-.8972,2.9421,.083;-4.4073,-.0391,-.308;2.5321,-.2336,.4821;1.8591,-.7279,1.3704;3.5788,-.9592,.0224;4.4769,-.443,-.9283;5.2819,-1.1816,-1.0285;4.0028,-.3069,-1.915;4.9146,.5158,-.6052;-3.5542,-.5808,-1.7591; 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 12 1 1 12 1 12 12 12 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 1 12 16 16 12 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 1 0 0 0 0 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "96_p_OlefCOOMe.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 1 1 1 1 4 4 6 6 6 6 7 7 7 7 8 8 13 13 13 13 16 16 18 18 18 21 21 21 24 25 25 29 29 31 32 32 32 2 3 4 25 5 29 8 9 10 24 8 16 17 18 11 12 14 15 16 24 28 36 19 20 21 22 23 24 25 26 27 30 31 32 33 34 35 1.1005 1.1038 1.4666 1.6592 1.0925 1.4504 1.5383 1.0982 1.0931 1.4921 1.5327 1.5332 1.0993 1.5324 1.1 1.1006 1.0976 1.0978 1.5405 1.4924 1.0999 1.1012 1.1015 1.0996 1.5399 1.0981 1.0978 1.4951 1.6385 1.2287 1.2276 1.2191 1.354 1.4061 1.0971 1.1031 1.1024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 8 8 8 9 9 10 8 8 8 16 16 17 6 6 6 7 7 11 14 14 14 15 15 16 7 7 7 13 13 28 7 7 7 19 19 20 18 18 18 22 22 23 6 6 6 13 13 21 1 1 1 24 24 26 4 4 30 29 31 31 31 33 33 34 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 31 32 32 32 32 32 32 3 4 25 4 25 25 5 29 29 9 10 24 10 24 24 16 17 18 17 18 18 7 11 12 11 12 12 15 16 24 16 24 24 13 28 36 28 36 36 19 20 21 20 21 21 22 23 24 23 24 24 13 21 25 21 25 25 24 26 27 26 27 27 30 31 31 32 33 34 35 34 35 35 107.8599 110.7435 110.985 108.8312 100.6877 116.9293 117.8726 122.3729 119.6354 112.3989 111.7594 110.6861 107.4349 106.3042 107.9891 108.2992 110.6846 108.2155 110.6355 108.2167 110.6971 108.2974 110.0184 110.3022 110.9017 110.0311 107.297 107.0774 112.1527 106.4735 112.7985 107.2476 110.745 108.3798 110.7164 109.9748 109.9122 110.9589 106.908 109.849 110.6431 108.4271 107.054 111.2449 109.6307 112.5196 111.7692 110.6531 108.0488 106.9056 106.6463 107.8476 109.0445 111.7496 108.5767 107.9893 111.5114 113.7923 112.2741 108.6044 105.1846 104.5803 112.1869 123.32 119.4747 117.1813 121.7718 106.4528 112.0631 112.011 108.4601 108.7191 109.0009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 3 3 25 25 2 2 2 3 3 3 4 4 4 1 1 5 5 9 9 9 10 10 10 24 24 24 8 8 8 9 9 9 10 10 10 16 16 16 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 8 8 8 16 16 16 17 17 17 14 14 14 15 15 15 24 24 24 14 14 14 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 18 18 18 22 22 22 23 23 23 6 6 6 13 13 13 21 21 21 4 30 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 29 29 31 31 31 4 4 4 4 4 4 25 25 25 25 25 25 25 25 25 29 29 29 29 8 8 8 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 31 31 32 32 32 5 29 5 29 5 29 24 26 27 24 26 27 24 26 27 30 31 30 31 7 11 12 7 11 12 7 11 12 13 21 25 13 21 25 13 21 25 6 11 12 6 11 12 6 11 12 13 28 36 13 28 36 13 28 36 19 20 21 19 20 21 19 20 21 7 28 36 7 28 36 7 28 36 6 21 25 6 21 25 6 21 25 22 23 24 22 23 24 22 23 24 6 13 25 6 13 25 6 13 25 1 26 27 1 26 27 1 26 27 32 32 33 34 35 -158.6141 25.3715 -40.2118 143.7738 72.9301 -103.0843 -55.634 -174.9701 60.387 -169.6296 71.0344 -53.6086 72.7056 -46.6304 -171.2734 8.634 -173.1994 -167.3125 10.8542 -101.5071 19.852 138.0287 137.5994 -101.0414 17.1352 17.1909 138.5501 -103.2733 -69.5091 48.2146 171.9507 52.8229 170.5465 -65.7174 167.8596 -74.4167 49.3194 48.6719 -72.1406 169.3048 170.1135 49.301 -69.2536 -68.4228 170.7647 52.2101 -67.4269 171.9521 54.0276 171.1013 50.4802 -67.4442 49.6671 -70.954 171.1216 171.1202 -70.8984 49.3619 53.9724 171.9538 -67.7859 -67.4238 50.5577 170.8179 -103.097 18.0221 136.0562 135.9009 -102.98 15.0541 15.6933 136.8124 -105.1535 172.004 53.979 -67.0756 -73.6366 168.3385 47.2838 49.8306 -68.1944 170.7509 135.4574 -102.7577 15.9391 14.5587 136.3436 -104.9596 -103.654 18.1309 136.8277 -67.8949 49.3678 168.228 169.2612 -73.4761 45.3841 53.8661 171.1288 -70.011 -75.7941 47.4968 165.85 165.75 -70.9591 47.3941 46.5403 169.8311 -71.8157 6.5293 -175.1928 173.3624 -68.2166 54.656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00321 0.00347 0.00435 0.00477 0.00568 0.00820 0.01096 0.01367 0.01823 0.01887 0.01977 0.02204 0.02849 0.02866 0.03094 0.03491 0.03813 0.03879 0.03921 0.03925 0.03990 0.04047 0.04153 0.04162 0.04246 0.04715 0.04809 0.04818 0.04978 0.05963 0.05995 0.06434 0.06552 0.06577 0.06678 0.06973 0.07080 0.07234 0.07655 0.07979 0.08147 0.08266 0.08642 0.08734 0.08903 0.09128 0.09229 0.09765 0.10066 0.10616 0.10796 0.11469 0.11857 0.13291 0.14945 0.16933 0.17396 0.18893 0.18942 0.19739 0.20787 0.20940 0.21042 0.21386 0.21952 0.23621 0.23765 0.24451 0.25170 0.25240 0.27208 0.28204 0.28287 0.29376 0.32379 0.32671 0.33240 0.33611 0.33724 0.33782 0.33835 0.33986 0.34066 0.34184 0.34274 0.34333 0.34474 0.34636 0.34693 0.34805 0.34829 0.35061 0.35090 0.35271 0.36225 0.36758 0.39205 0.41125 0.52449 0.57350 0.85071 Angle between quadratic step and forces= 76.19 degrees. 1 2 0.00039766 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.07970 2.08595 2.77139 3.13538 2.06451 2.74089 2.90701 2.07535 2.06567 2.81960 2.89647 2.89724 2.07731 2.89591 2.07868 2.07984 2.07410 2.07451 2.91106 2.82020 2.07855 2.08106 2.08144 2.07786 2.90996 2.07508 2.07455 2.82533 3.09639 2.32185 2.31984 2.30381 2.55876 2.65710 2.07331 2.08458 2.08317 1.88251 1.93284 1.93705 1.89946 1.75733 2.04080 2.05727 2.13581 2.08803 1.96173 1.95057 1.93184 1.87509 1.85536 1.88477 1.89018 1.93181 1.88872 1.93095 1.88874 1.93203 1.89015 1.92018 1.92514 1.93560 1.92040 1.87269 1.86885 1.95743 1.85831 1.96871 1.87182 1.93286 1.89158 1.93237 1.91942 1.91833 1.93660 1.86590 1.91723 1.93109 1.89241 1.86844 1.94159 1.91342 1.96384 1.95074 1.93126 1.88581 1.86585 1.86133 1.88230 1.90319 1.95040 1.89502 1.88477 1.94624 1.98605 1.95955 1.89550 1.83582 1.82527 1.95803 2.15234 2.08523 2.04520 2.12532 1.85795 1.95587 1.95496 1.89299 1.89751 1.90242 -2.76834 0.44282 -0.70183 2.50933 1.27287 -1.79916 -0.97100 -3.05380 1.05395 -2.96060 1.23978 -0.93565 1.26895 -0.81385 -2.98928 0.15069 -3.02290 -2.92015 0.18944 -1.77163 0.34648 2.40905 2.40156 -1.76351 0.29907 0.30004 2.41816 -1.80246 -1.21316 0.84150 3.00111 0.92193 2.97660 -1.14698 2.92970 -1.29882 0.86079 0.84949 -1.25909 2.95493 2.96904 0.86046 -1.20870 -1.19420 2.98041 0.91124 -1.17682 3.00113 0.94296 2.98628 0.88105 -1.17712 0.86685 -1.23838 2.98663 2.98661 -1.23741 0.86153 0.94200 3.00116 -1.18309 -1.17677 0.88240 2.98134 -1.79938 0.31455 2.37463 2.37192 -1.79734 0.26274 0.27390 2.38783 -1.83527 3.00204 0.94211 -1.17069 -1.28520 2.93806 0.82526 0.86971 -1.19022 2.98017 2.36418 -1.79346 0.27819 0.25410 2.37964 -1.83189 -1.80910 0.31644 2.38809 -1.18499 0.86163 2.93613 2.95417 -1.28240 0.79210 0.94014 2.98676 -1.22192 -1.32286 0.82898 2.89463 2.89288 -1.23847 0.82718 0.81228 2.96411 -1.25342 0.11396 -3.05769 3.02574 -1.19060 0.95393 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001854 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.911657e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 330 A 315 A 315 522 330 58 57 1088.0821865957 36 36 36 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 -0.0339502068 0.000000 1.100532 0.000000 1.103838 1.781788 0.000000 1.466557 2.122561 2.101025 0.000000 2.200547 3.073444 2.434924 1.092491 0.000000 3.372949 3.760468 4.313406 3.387127 3.855756 0.000000 5.150299 5.096908 6.107029 5.511365 6.194898 2.489226 0.000000 4.671999 4.807336 5.687678 4.641743 5.208146 1.538324 1.532745 0.000000 3.829745 4.444992 4.598551 3.794634 3.976196 1.098226 3.111617 2.204555 0.000000 2.917113 3.342972 3.904788 2.535657 3.023480 1.093103 3.348105 2.192726 1.766453 0.000000 5.512088 5.774610 6.483383 5.343160 5.744824 2.175992 2.182272 1.099993 2.360003 2.807780 0.000000 4.816048 4.801129 5.897557 4.602022 5.263090 2.180062 2.171701 1.100602 3.020659 2.345405 1.772350 0.000000 4.020330 4.261999 4.658490 4.808906 5.307651 2.412137 2.492589 2.978631 2.533168 3.349221 3.561744 3.879507 0.000000 4.178492 4.255924 4.678181 5.228867 5.800244 3.346237 3.124609 3.880938 3.569576 4.165013 4.562962 4.668880 1.097564 0.000000 4.220734 4.703761 4.693876 4.941011 5.221956 2.730155 3.354815 3.552361 2.395982 3.619959 3.905509 4.535214 1.097781 1.765626 0.000000 5.252878 5.382450 6.030477 5.829464 6.367855 2.771199 1.533156 2.485062 2.942846 3.835399 2.837057 3.444339 1.540464 2.202900 2.211046 0.000000 6.214171 6.106162 7.189303 6.509174 7.194938 3.453900 1.099265 2.178986 3.998946 4.258985 2.467286 2.579601 3.457921 4.014160 4.268044 2.178727 0.000000 4.597495 4.241599 5.545666 5.169419 6.043266 2.985312 1.532449 2.483178 3.878719 3.565978 3.450805 2.655123 2.782296 2.970748 3.847906 2.483530 2.178882 0.000000 5.222386 4.792966 6.059054 5.998690 6.878713 3.897466 2.169753 3.444497 4.676333 4.561727 4.311108 3.712944 3.011680 2.849041 4.101684 2.666648 2.565063 1.101450 0.000000 5.040621 4.544991 6.047290 5.433088 6.374387 3.555390 2.178420 2.820329 4.551870 3.903491 3.765632 2.549300 3.842153 4.049279 4.881937 3.450231 2.470106 1.099557 1.769912 0.000000 3.080901 2.744933 4.011448 3.810643 4.711729 2.432574 2.492288 2.779412 3.359056 2.767610 3.844999 2.981762 2.425732 2.561229 3.358747 2.981420 3.457594 1.539886 2.193999 2.172084 0.000000 3.080087 2.561759 3.800646 4.142719 5.055879 3.361647 3.349949 3.843086 4.162627 3.660533 4.883668 4.072865 2.739158 2.420393 3.629323 3.546571 4.263975 2.207324 2.373728 2.832960 1.098084 0.000000 2.749712 2.279672 3.785831 3.186936 4.189672 2.572870 3.117635 2.960840 3.608381 2.460660 4.040708 2.804611 3.356923 3.596826 4.168149 3.880637 4.005307 2.197798 3.018633 2.339007 1.097802 1.777058 0.000000 2.762456 2.988645 3.605406 3.420306 4.051349 1.492068 2.582672 2.492854 2.086244 2.104414 3.338029 3.108815 1.492383 2.088259 2.098536 2.495769 3.681936 2.496126 3.136152 3.328707 1.495100 2.096648 2.093048 0.000000 1.659173 2.296056 2.156530 2.666019 3.118999 2.592862 4.220336 3.963353 2.811419 2.696738 4.712369 4.470774 2.534253 2.755583 2.590706 3.925315 5.319489 3.957956 4.467230 4.711499 2.591666 2.647886 2.853765 1.638538 0.000000 2.409957 3.319881 2.663587 2.956275 2.983696 2.724434 4.686484 4.216508 2.453977 2.849753 4.716673 4.855330 2.860974 3.318587 2.442844 4.191527 5.755099 4.785138 5.341935 5.577180 3.588982 3.800929 3.839767 2.291089 1.228672 0.000000 2.357856 2.684350 2.473890 3.666310 4.130645 3.574557 4.663129 4.771639 3.775201 3.843725 5.555462 5.334483 2.635118 2.357513 2.715345 4.140775 5.730199 4.215684 4.429739 5.063067 2.922990 2.525324 3.428160 2.281347 1.227605 2.038583 0.000000 6.013885 6.035570 6.729650 6.739645 7.323411 3.833308 2.180243 3.452206 4.020854 4.874074 3.785904 4.310801 2.176466 2.351050 2.835763 1.099920 2.470676 2.822449 2.560043 3.773100 3.549856 3.881386 4.549292 3.330700 4.661695 5.014480 4.621863 0.000000 2.555843 2.685875 3.378473 1.450417 2.205519 3.524715 5.377730 4.382148 4.173637 2.503894 5.095992 4.005143 5.345536 5.840242 5.678406 6.061336 6.238264 4.989553 5.934714 4.963410 3.877080 4.408371 2.962401 3.864982 3.671071 4.093151 4.690942 6.986962 0.000000 2.918548 2.626004 3.885900 2.352149 3.302155 3.467008 4.789539 3.983767 4.358841 2.622723 4.837159 3.428977 5.148141 5.566993 5.703228 5.687363 5.565922 4.191536 5.125374 3.980727 3.255602 3.824080 2.195978 3.682357 3.875839 4.557250 4.766984 6.523802 1.219123 0.000000 3.774166 3.996330 4.450218 2.422762 2.674237 4.388002 6.304549 5.108042 4.894995 3.298220 5.627139 4.614232 6.464419 7.062932 6.713575 7.062704 7.068853 6.084174 7.090785 5.952883 5.118743 5.730809 4.190027 5.022822 4.854884 5.056978 5.937937 8.045734 1.354038 2.197231 0.000000 4.267919 4.739024 4.675260 2.812340 2.494803 5.136974 7.318309 6.049835 5.387373 4.067475 6.436099 5.707976 7.170315 7.796813 7.221835 7.891107 8.129291 7.221315 8.214348 7.209696 6.153939 6.708424 5.324465 5.797706 5.341157 5.276099 6.431377 8.914988 2.411512 3.495430 1.406075 0.000000 5.337024 5.737532 5.751739 3.884694 3.583583 5.985621 8.074486 6.740951 6.235163 4.913602 7.043029 6.292960 8.131665 8.796951 8.200066 8.746224 8.804833 8.018573 9.044150 7.905156 7.055268 7.659278 6.176030 6.761553 6.408044 6.328295 7.511496 9.782939 3.277550 4.204323 2.013611 1.097148 0.000000 4.284758 4.961978 4.671484 2.863934 2.257480 4.754424 7.086013 5.756620 4.792176 3.764480 6.008039 5.581020 6.790609 7.502495 6.699860 7.508075 7.910687 7.190671 8.187026 7.308771 6.145943 6.755484 5.461395 5.535243 5.067876 4.765460 6.209594 8.566504 2.813338 3.945499 2.087856 1.103112 1.785229 0.000000 4.099518 4.566525 4.268677 2.772080 2.363611 5.672050 7.883874 6.730048 5.920265 4.632996 7.210604 6.446603 7.469557 7.977563 7.492156 8.359708 8.766792 7.643450 8.566255 7.682422 6.425502 6.815440 5.608990 6.091671 5.364584 5.341386 6.335493 9.343187 2.724041 3.845250 2.086647 1.102366 1.787526 1.795524 0.000000 5.829718 6.117767 6.581045 6.241185 6.628846 2.995867 2.171828 2.671041 2.813788 4.078750 2.581377 3.729804 2.190753 3.018379 2.374904 1.101247 2.566664 3.445534 3.721705 4.309859 3.896030 4.542326 4.684237 3.134015 4.442971 4.414719 4.781637 1.768371 6.495113 6.254577 7.361821 8.075092 8.886578 7.563569 8.617120 0.000000 C11H21BNO2(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 0 188.93419999999998 AuxInfo=1/0/N:32,4,8,16,18,1,6,13,21,7,29,25,24,30,31/E:(3,4,5)(7,8,9)/CRV:2.3,11.3,12.4,13.4,14.1/rA:36nCHHC3HCCCHHHHCHHCHCHHCHHN4B4HHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s1s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:1.2399,1.8866,.5601;1.067,1.63,1.6162;1.6183,2.9229,.521;2.2407,.9945,-.0342;2.7634,1.3378,-.93;-.6928,-.3679,-1.0395;-2.7811,-1.2763,-.0344;-1.4975,-1.6535,-.7823;-.8008,-.0059,-2.0707;.3744,-.5138,-.8536;-1.7304,-2.1492,-1.7362;-.9054,-2.3609,-.1819;-2.531,1.135,-.6141;-2.9165,1.8409,.1327;-2.4093,1.6924,-1.552;-3.4377,-.1009,-.7677;-3.4673,-2.1336,.016;-2.3955,-.8079,1.3729;-3.2757,-.3812,1.8793;-2.0519,-1.6556,1.983;-1.2657,.2309,1.2476;-1.4254,1.1057,1.8918;-.287,-.2001,1.4956;-1.1677,.7367,-.1559;-.1964,2.0527,-.2539;-.0309,2.2418,-1.4566;-.8429,2.9538,.2724;-4.4332,.1108,-.3505;2.4902,-.3408,.4742;1.7952,-.8757,1.321;3.5198,-1.0631,-.0273;4.4411,-.5086,-.9333;5.2255,-1.2617,-1.0789;3.9803,-.2906,-1.9116;4.9031,.4123,-.5411;-3.5826,-.3536,-1.8297; 1.1662592 0.3585182 0.3307029 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= 330 330 330 330 330 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -661.175347829685 -661.175347830 1 0.7575 6.538544275680e+02 -3.710410549264e+03 1.307332537478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637682 LenY= 1572528341 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. 0.7575 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.09D+02 2.90D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 7.73D+00 5.95D-01. 108 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 2.64D-01 1.61D-01. 108 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 4.12D-03 1.03D-02. 108 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 4.39D-05 7.49D-04. 108 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 4.33D-07 6.56D-05. 105 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.66D-09 4.59D-06. 40 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.66D-11 3.46D-07. 4 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 2.10D-13 2.49D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 2.01D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 800 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.56 Bohr**3. 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0.0012446 -0.0409043 0.0052099 -0.0373274 -0.0694625 -0.0473908 -0.1226721 159.4183535|-4.5865994|133.5927156|-7.8916964|-2.4887866|122.6685023 0.000016951 0.000016231 0.000013588 -0.000004963 -0.000001304 0.000002104 -0.000001922 -0.000005644 -0.000002216 -0.000002371 -0.000010266 -0.000006817 0.000005077 0.000000249 0.000002860 -0.000007334 -0.000006290 0.000011258 -0.000002120 0.000002086 -0.000001169 0.000004057 0.000005332 -0.000004038 0.000003630 0.000003774 -0.000000841 0.000009144 0.000002530 -0.000005820 -0.000000034 0.000000301 -0.000001200 -0.000000777 0.000000405 -0.000000531 -0.000013121 0.000004741 -0.000004233 0.000000236 0.000000113 -0.000000710 0.000001668 0.000001724 0.000000954 0.000001898 0.000003880 0.000000301 -0.000000397 0.000000212 -0.000002182 -0.000001213 0.000001994 -0.000002564 -0.000002366 -0.000001203 -0.000001858 -0.000001628 -0.000000550 -0.000001640 -0.000001377 -0.000008328 0.000000416 0.000000888 0.000000869 -0.000001560 0.000002877 0.000002090 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AuxInfo=1/0/N:32,4,8,16,18,1,6,13,21,7,29,25,24,30,31/E:(3,4,5)(7,8,9)/CRV:2.3,11.3,12.4,13.4,14.1/rA:36nCHHC3HCCCHHHHCHHCHCHHCHHN4B4HHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s1s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:1.2179,1.9577,.4248;1.0602,1.7704,1.4977;1.5655,2.9991,.3104;2.2401,1.0554,-.1153;2.7459,1.3504,-1.0376;-.6596,-.4572,-.9966;-2.7131,-1.3529,.0884;-1.4245,-1.7443,-.6434;-.7855,-.1711,-2.0494;.4128,-.5592,-.8109;-1.6496,-2.3117,-1.5584;-.8077,-2.3909,-.0009;-2.5378,1.0184,-.6596;-2.9383,1.7632,.04;-2.4392,1.5124,-1.6349;-3.4091,-.2507,-.7186;-3.3736,-2.2239,.2044;-2.3312,-.7768,1.4561;-3.2198,-.3412,1.9398;-1.9586,-1.5698,2.1204;-1.2332,.2827,1.2486;-1.4137,1.1953,1.8321;-.2406,-.1017,1.5169;-1.1601,.6922,-.1875;-.2285,2.0255,-.3854;-.0773,2.135,-1.5998;-.8972,2.9421,.083;-4.4073,-.0391,-.308;2.5321,-.2336,.4821;1.8591,-.7279,1.3704;3.5788,-.9592,.0224;4.4769,-.443,-.9283;5.2819,-1.1816,-1.0285;4.0028,-.3069,-1.915;4.9146,.5158,-.6052;-3.5542,-.5808,-1.7591; Gaussian 16 12-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C11H21BNO2)] 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 0 188.93419999999998 AuxInfo=1/0/N:32,4,8,16,18,1,6,13,21,7,29,25,24,30,31/E:(3,4,5)(7,8,9)/CRV:2.3,11.3,12.4,13.4,14.1/rA:36nCHHC3HCCCHHHHCHHCHCHHCHHN4B4HHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s1s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:1.2179,1.9577,.4248;1.0602,1.7704,1.4977;1.5655,2.9991,.3104;2.2401,1.0554,-.1153;2.7459,1.3504,-1.0376;-.6596,-.4572,-.9966;-2.7131,-1.3529,.0884;-1.4245,-1.7443,-.6434;-.7855,-.1711,-2.0494;.4128,-.5592,-.8109;-1.6496,-2.3117,-1.5584;-.8077,-2.3909,-.0009;-2.5378,1.0184,-.6596;-2.9383,1.7632,.04;-2.4392,1.5124,-1.6349;-3.4091,-.2507,-.7186;-3.3736,-2.2239,.2044;-2.3312,-.7768,1.4561;-3.2198,-.3412,1.9398;-1.9586,-1.5698,2.1204;-1.2332,.2827,1.2486;-1.4137,1.1953,1.8321;-.2406,-.1017,1.5169;-1.1601,.6922,-.1875;-.2285,2.0255,-.3854;-.0773,2.135,-1.5998;-.8972,2.9421,.083;-4.4073,-.0391,-.308;2.5321,-.2336,.4821;1.8591,-.7279,1.3704;3.5788,-.9592,.0224;4.4769,-.443,-.9283;5.2819,-1.1816,-1.0285;4.0028,-.3069,-1.915;4.9146,.5158,-.6052;-3.5542,-.5808,-1.7591; chk=96_p_OlefCOOMe.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 12 1 1 12 1 12 12 12 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 1 12 16 16 12 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 1 0 0 0 0 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "96_p_OlefCOOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 855 A 759 A 759 1122 855 58 57 1088.0821865957 36 36 36 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 -0.0339502068 0.000000 1.100532 0.000000 1.103838 1.781788 0.000000 1.466557 2.122561 2.101025 0.000000 2.200547 3.073444 2.434924 1.092491 0.000000 3.372949 3.760468 4.313406 3.387127 3.855756 0.000000 5.150299 5.096908 6.107029 5.511365 6.194898 2.489226 0.000000 4.671999 4.807336 5.687678 4.641743 5.208146 1.538324 1.532745 0.000000 3.829745 4.444992 4.598551 3.794634 3.976196 1.098226 3.111617 2.204555 0.000000 2.917113 3.342972 3.904788 2.535657 3.023480 1.093103 3.348105 2.192726 1.766453 0.000000 5.512088 5.774610 6.483383 5.343160 5.744824 2.175992 2.182272 1.099993 2.360003 2.807780 0.000000 4.816048 4.801129 5.897557 4.602022 5.263090 2.180062 2.171701 1.100602 3.020659 2.345405 1.772350 0.000000 4.020330 4.261999 4.658490 4.808906 5.307651 2.412137 2.492589 2.978631 2.533168 3.349221 3.561744 3.879507 0.000000 4.178492 4.255924 4.678181 5.228867 5.800244 3.346237 3.124609 3.880938 3.569576 4.165013 4.562962 4.668880 1.097564 0.000000 4.220734 4.703761 4.693876 4.941011 5.221956 2.730155 3.354815 3.552361 2.395982 3.619959 3.905509 4.535214 1.097781 1.765626 0.000000 5.252878 5.382450 6.030477 5.829464 6.367855 2.771199 1.533156 2.485062 2.942846 3.835399 2.837057 3.444339 1.540464 2.202900 2.211046 0.000000 6.214171 6.106162 7.189303 6.509174 7.194938 3.453900 1.099265 2.178986 3.998946 4.258985 2.467286 2.579601 3.457921 4.014160 4.268044 2.178727 0.000000 4.597495 4.241599 5.545666 5.169419 6.043266 2.985312 1.532449 2.483178 3.878719 3.565978 3.450805 2.655123 2.782296 2.970748 3.847906 2.483530 2.178882 0.000000 5.222386 4.792966 6.059054 5.998690 6.878713 3.897466 2.169753 3.444497 4.676333 4.561727 4.311108 3.712944 3.011680 2.849041 4.101684 2.666648 2.565063 1.101450 0.000000 5.040621 4.544991 6.047290 5.433088 6.374387 3.555390 2.178420 2.820329 4.551870 3.903491 3.765632 2.549300 3.842153 4.049279 4.881937 3.450231 2.470106 1.099557 1.769912 0.000000 3.080901 2.744933 4.011448 3.810643 4.711729 2.432574 2.492288 2.779412 3.359056 2.767610 3.844999 2.981762 2.425732 2.561229 3.358747 2.981420 3.457594 1.539886 2.193999 2.172084 0.000000 3.080087 2.561759 3.800646 4.142719 5.055879 3.361647 3.349949 3.843086 4.162627 3.660533 4.883668 4.072865 2.739158 2.420393 3.629323 3.546571 4.263975 2.207324 2.373728 2.832960 1.098084 0.000000 2.749712 2.279672 3.785831 3.186936 4.189672 2.572870 3.117635 2.960840 3.608381 2.460660 4.040708 2.804611 3.356923 3.596826 4.168149 3.880637 4.005307 2.197798 3.018633 2.339007 1.097802 1.777058 0.000000 2.762456 2.988645 3.605406 3.420306 4.051349 1.492068 2.582672 2.492854 2.086244 2.104414 3.338029 3.108815 1.492383 2.088259 2.098536 2.495769 3.681936 2.496126 3.136152 3.328707 1.495100 2.096648 2.093048 0.000000 1.659173 2.296056 2.156530 2.666019 3.118999 2.592862 4.220336 3.963353 2.811419 2.696738 4.712369 4.470774 2.534253 2.755583 2.590706 3.925315 5.319489 3.957956 4.467230 4.711499 2.591666 2.647886 2.853765 1.638538 0.000000 2.409957 3.319881 2.663587 2.956275 2.983696 2.724434 4.686484 4.216508 2.453977 2.849753 4.716673 4.855330 2.860974 3.318587 2.442844 4.191527 5.755099 4.785138 5.341935 5.577180 3.588982 3.800929 3.839767 2.291089 1.228672 0.000000 2.357856 2.684350 2.473890 3.666310 4.130645 3.574557 4.663129 4.771639 3.775201 3.843725 5.555462 5.334483 2.635118 2.357513 2.715345 4.140775 5.730199 4.215684 4.429739 5.063067 2.922990 2.525324 3.428160 2.281347 1.227605 2.038583 0.000000 6.013885 6.035570 6.729650 6.739645 7.323411 3.833308 2.180243 3.452206 4.020854 4.874074 3.785904 4.310801 2.176466 2.351050 2.835763 1.099920 2.470676 2.822449 2.560043 3.773100 3.549856 3.881386 4.549292 3.330700 4.661695 5.014480 4.621863 0.000000 2.555843 2.685875 3.378473 1.450417 2.205519 3.524715 5.377730 4.382148 4.173637 2.503894 5.095992 4.005143 5.345536 5.840242 5.678406 6.061336 6.238264 4.989553 5.934714 4.963410 3.877080 4.408371 2.962401 3.864982 3.671071 4.093151 4.690942 6.986962 0.000000 2.918548 2.626004 3.885900 2.352149 3.302155 3.467008 4.789539 3.983767 4.358841 2.622723 4.837159 3.428977 5.148141 5.566993 5.703228 5.687363 5.565922 4.191536 5.125374 3.980727 3.255602 3.824080 2.195978 3.682357 3.875839 4.557250 4.766984 6.523802 1.219123 0.000000 3.774166 3.996330 4.450218 2.422762 2.674237 4.388002 6.304549 5.108042 4.894995 3.298220 5.627139 4.614232 6.464419 7.062932 6.713575 7.062704 7.068853 6.084174 7.090785 5.952883 5.118743 5.730809 4.190027 5.022822 4.854884 5.056978 5.937937 8.045734 1.354038 2.197231 0.000000 4.267919 4.739024 4.675260 2.812340 2.494803 5.136974 7.318309 6.049835 5.387373 4.067475 6.436099 5.707976 7.170315 7.796813 7.221835 7.891107 8.129291 7.221315 8.214348 7.209696 6.153939 6.708424 5.324465 5.797706 5.341157 5.276099 6.431377 8.914988 2.411512 3.495430 1.406075 0.000000 5.337024 5.737532 5.751739 3.884694 3.583583 5.985621 8.074486 6.740951 6.235163 4.913602 7.043029 6.292960 8.131665 8.796951 8.200066 8.746224 8.804833 8.018573 9.044150 7.905156 7.055268 7.659278 6.176030 6.761553 6.408044 6.328295 7.511496 9.782939 3.277550 4.204323 2.013611 1.097148 0.000000 4.284758 4.961978 4.671484 2.863934 2.257480 4.754424 7.086013 5.756620 4.792176 3.764480 6.008039 5.581020 6.790609 7.502495 6.699860 7.508075 7.910687 7.190671 8.187026 7.308771 6.145943 6.755484 5.461395 5.535243 5.067876 4.765460 6.209594 8.566504 2.813338 3.945499 2.087856 1.103112 1.785229 0.000000 4.099518 4.566525 4.268677 2.772080 2.363611 5.672050 7.883874 6.730048 5.920265 4.632996 7.210604 6.446603 7.469557 7.977563 7.492156 8.359708 8.766792 7.643450 8.566255 7.682422 6.425502 6.815440 5.608990 6.091671 5.364584 5.341386 6.335493 9.343187 2.724041 3.845250 2.086647 1.102366 1.787526 1.795524 0.000000 5.829718 6.117767 6.581045 6.241185 6.628846 2.995867 2.171828 2.671041 2.813788 4.078750 2.581377 3.729804 2.190753 3.018379 2.374904 1.101247 2.566664 3.445534 3.721705 4.309859 3.896030 4.542326 4.684237 3.134015 4.442971 4.414719 4.781637 1.768371 6.495113 6.254577 7.361821 8.075092 8.886578 7.563569 8.617120 0.000000 C11H21BNO2(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 0 188.93419999999998 AuxInfo=1/0/N:32,4,8,16,18,1,6,13,21,7,29,25,24,30,31/E:(3,4,5)(7,8,9)/CRV:2.3,11.3,12.4,13.4,14.1/rA:36nCHHC3HCCCHHHHCHHCHCHHCHHN4B4HHHC3O1OCHHHH/rB:s1;s1;s1;s4;;;s6s7;s6;s6;s8;s8;;s13;s13;s7s13;s7;s7;s18;s18;s18;s21;s21;s6s13s21;s1s24;s25;s25;s16;s4;s29;s29;s31;s32;s32;s32;s16;/rC:1.2399,1.8866,.5601;1.067,1.63,1.6162;1.6183,2.9229,.521;2.2407,.9945,-.0342;2.7634,1.3378,-.93;-.6928,-.3679,-1.0395;-2.7811,-1.2763,-.0344;-1.4975,-1.6535,-.7823;-.8008,-.0059,-2.0707;.3744,-.5138,-.8536;-1.7304,-2.1492,-1.7362;-.9054,-2.3609,-.1819;-2.531,1.135,-.6141;-2.9165,1.8409,.1327;-2.4093,1.6924,-1.552;-3.4377,-.1009,-.7677;-3.4673,-2.1336,.016;-2.3955,-.8079,1.3729;-3.2757,-.3812,1.8793;-2.0519,-1.6556,1.983;-1.2657,.2309,1.2476;-1.4254,1.1057,1.8918;-.287,-.2001,1.4956;-1.1677,.7367,-.1559;-.1964,2.0527,-.2539;-.0309,2.2418,-1.4566;-.8429,2.9538,.2724;-4.4332,.1108,-.3505;2.4902,-.3408,.4742;1.7952,-.8757,1.321;3.5198,-1.0631,-.0273;4.4411,-.5086,-.9333;5.2255,-1.2617,-1.0789;3.9803,-.2906,-1.9116;4.9031,.4123,-.5411;-3.5826,-.3536,-1.8297; 1.1662592 0.3585182 0.3307029 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= 851 851 851 851 851 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -661.554730963571 -661.722013849006 -0.167282885435 -661.895310768982 -0.173296919976 -661.895651806099 -0.000341037117 -661.895721138461 -0.000069332362 -661.895731126305 -0.000009987844 -661.895732135431 -0.000001009127 -661.895732551433 -0.000000416002 -661.895732698887 -0.000000147454 -661.895732777058 -0.000000078171 -661.895732790805 -0.000000013746 -661.895732792673 -0.000000001869 -661.895732792955 -0.000000000282 -661.895732793030 -0.000000000074 -661.895732793 14 0.7572 6.581887215836e+02 -3.716171242882e+03 1.308038552116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571383400 LenY= 1570651520 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C H H C H C C C H H H H C H H C H C H H C H H N B H H H C O O C H H H H 13 1 1 13 1 13 13 13 1 1 1 1 13 1 1 13 1 13 1 1 13 1 1 14 11 1 1 1 13 17 17 13 1 1 1 1 -0.01696 0.00370 0.01431 0.04198 -0.01061 0.00285 0.00003 0.00075 -0.00010 0.00008 0.00003 0.00010 0.00350 -0.00003 0.00008 0.00059 0.00006 -0.00007 -0.00000 -0.00000 0.00069 0.00001 -0.00001 0.00080 0.04038 -0.00101 0.00177 0.00003 -0.03387 0.02071 -0.00224 0.00056 0.00007 -0.00008 -0.00032 -0.00001 -19.06071 16.51761 63.96407 47.18972 -47.41570 3.20554 0.03193 0.84807 -0.44991 0.33551 0.12829 0.45945 3.93531 -0.13928 0.34614 0.66520 0.27935 -0.08110 -0.00837 -0.01203 0.77783 0.04760 -0.02723 0.25705 57.91464 -4.53558 7.92499 0.12233 -38.07600 -12.55402 1.35623 0.63276 0.30960 -0.34136 -1.43842 -0.02313 -6.80133 5.89389 22.82397 16.83847 -16.91910 1.14381 0.01139 0.30261 -0.16054 0.11972 0.04578 0.16394 1.40422 -0.04970 0.12351 0.23736 0.09968 -0.02894 -0.00299 -0.00429 0.27755 0.01698 -0.00971 0.09172 20.66538 -1.61841 2.82783 0.04365 -13.58647 -4.47959 0.48394 0.22578 0.11047 -0.12181 -0.51326 -0.00825 -6.35797 5.50968 21.33612 15.74080 -15.81618 1.06925 0.01065 0.28289 -0.15007 0.11191 0.04279 0.15326 1.31268 -0.04646 0.11546 0.22189 0.09318 -0.02705 -0.00279 -0.00401 0.25946 0.01588 -0.00908 0.08574 19.31824 -1.51291 2.64349 0.04080 -12.70079 -4.18757 0.45239 0.21106 0.10327 -0.11387 -0.47980 -0.00771 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 0.054111 -0.002466 -0.009111 0.267045 -0.005663 0.012721 0.001882 0.002337 0.001752 0.008592 0.000561 0.000777 0.005206 0.002502 0.001789 0.001634 0.000775 0.001677 0.001152 0.001181 0.003675 0.002413 0.005114 0.008860 0.047526 -0.000144 0.002878 0.001089 -0.008910 0.050415 -0.006946 0.001818 0.002254 0.000870 0.008676 0.000943 -0.038095 -0.004012 0.016022 -0.243842 -0.033206 -0.006053 -0.000722 -0.000228 -0.002178 -0.001853 -0.000027 0.000812 -0.002700 -0.001070 -0.001274 -0.000195 -0.000139 -0.000785 -0.000619 -0.000463 -0.001767 -0.001940 -0.002475 -0.003744 -0.029825 -0.004578 0.001045 -0.000501 0.004585 -0.300712 -0.009580 -0.000181 -0.000673 -0.002739 -0.003858 -0.000557 -0.016017 0.006478 -0.006911 -0.023203 0.038868 -0.006668 -0.001159 -0.002109 0.000426 -0.006739 -0.000533 -0.001588 -0.002506 -0.001431 -0.000515 -0.001438 -0.000636 -0.000892 -0.000533 -0.000718 -0.001908 -0.000473 -0.002638 -0.005116 -0.017701 0.004722 -0.003923 -0.000589 0.004325 0.250297 0.016525 -0.001638 -0.001581 0.001869 -0.004818 -0.000386 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 0.014102 -0.001722 -0.003658 0.357898 0.032441 0.002075 0.000859 0.002852 0.001116 0.010320 0.001263 0.002365 0.000108 -0.000535 -0.000443 0.001410 0.000742 0.000830 0.000418 0.001087 0.000922 -0.000110 0.000557 0.003591 -0.020543 -0.004535 -0.006357 0.000203 0.003043 0.163497 0.033878 -0.003965 -0.002625 -0.003054 -0.002926 0.000413 0.050927 -0.009055 -0.001394 0.528252 -0.017591 0.004025 -0.000197 0.001050 0.003578 0.006924 0.000861 0.000694 0.001598 -0.000229 0.001709 0.000494 0.000045 -0.000764 -0.000642 -0.000877 -0.002888 -0.002778 -0.004256 0.002277 0.034276 0.005808 -0.000559 0.000067 0.007398 0.502520 0.044157 -0.003446 -0.001844 -0.005596 -0.004638 0.000636 0.016688 0.001695 0.000170 0.269867 -0.020826 0.001104 0.000059 0.000409 0.000873 0.003527 0.000720 0.000170 -0.000018 0.000141 -0.000339 0.000191 0.000017 -0.000356 -0.000193 -0.000530 -0.000704 -0.000306 -0.001981 0.000994 -0.008175 -0.004154 0.002754 0.000049 -0.012552 0.197913 0.044915 0.005469 0.001208 0.003312 0.001249 0.000186 -0.2509 -0.6692 0.6995 -0.4281 0.7248 0.5399 0.8682 0.164 0.4683 -0.0503 -0.034 0.0842 -6.743 -4.562 11.305 -2.406 -1.628 4.034 -2.249 -1.522 3.771 1 C 13 0.8492 0.1444 0.508 -0.0493 0.9794 -0.196 -0.5258 0.1414 0.8388 -0.0082 -0.0043 0.0124 -4.362 -2.275 6.638 -1.557 -0.812 2.368 -1.455 -0.759 2.214 2 H 1 0.9155 0.1253 0.3823 -0.3765 -0.0685 0.9239 -0.1419 0.9898 0.0156 -0.0102 -0.0064 0.0165 -5.439 -3.391 8.83 -1.941 -1.21 3.151 -1.814 -1.131 2.945 3 H 1 -0.6089 0.7318 0.3062 -0.2944 -0.5669 0.7694 0.7366 0.3783 0.5606 -0.4287 -0.4242 0.8529 -57.53 -56.925 114.455 -20.528 -20.312 40.84 -19.19 -18.988 38.178 4 C 13 -0.5218 0.8483 0.0901 0.7426 0.3997 0.5374 -0.4199 -0.3473 0.8385 -0.0554 -9.0E-4 0.0563 -29.543 -0.497 30.04 -10.542 -0.177 10.719 -9.855 -0.166 10.02 5 H 1 -0.1349 -0.4135 0.9004 -0.1834 0.9035 0.3874 0.9737 0.1129 0.1978 -0.0078 -0.006 0.0138 -1.044 -0.805 1.849 -0.372 -0.287 0.66 -0.348 -0.269 0.617 6 C 13 0.1664 -0.3933 0.9042 -0.2376 0.874 0.4239 0.957 0.2854 -0.052 -0.0012 -9.0E-4 0.0021 -0.164 -0.124 0.288 -0.058 -0.044 0.103 -0.055 -0.042 0.096 7 C 13 -0.4031 0.3655 0.839 -0.3835 0.7649 -0.5175 0.8309 0.5304 0.1682 -0.0024 -0.0019 0.0044 -0.327 -0.26 0.586 -0.117 -0.093 0.209 -0.109 -0.087 0.196 8 C 13 -0.6494 0.3525 0.6738 0.0906 0.9156 -0.3918 0.755 0.1934 0.6265 -0.0026 -0.0024 0.005 -1.369 -1.302 2.672 -0.489 -0.465 0.953 -0.457 -0.434 0.891 9 H 1 -0.4518 0.2101 0.867 -0.3627 0.8447 -0.3937 0.8151 0.4923 0.3055 -0.0095 -0.0079 0.0174 -5.065 -4.23 9.295 -1.807 -1.509 3.317 -1.689 -1.411 3.1 10 H 1 -0.2787 0.758 -0.5897 -0.64 0.3112 0.7026 0.7161 0.5732 0.3983 -0.0011 -0.001 0.0021 -0.561 -0.533 1.094 -0.2 -0.19 0.39 -0.187 -0.178 0.365 11 H 1 -0.5314 0.4031 0.7451 0.4686 -0.5929 0.655 0.7058 0.6971 0.1261 -0.002 -0.0012 0.0032 -1.062 -0.665 1.727 -0.379 -0.237 0.616 -0.354 -0.222 0.576 12 H 1 -0.1909 0.2767 0.9418 0.0422 0.9609 -0.2737 0.9807 0.0125 0.1951 -0.0028 -0.0027 0.0055 -0.38 -0.361 0.741 -0.136 -0.129 0.265 -0.127 -0.12 0.247 13 C 13 0.0132 -0.3095 0.9508 0.1582 0.9396 0.3036 0.9873 -0.1464 -0.0614 -0.0015 -0.0011 0.0026 -0.79 -0.595 1.385 -0.282 -0.212 0.494 -0.263 -0.198 0.462 14 H 1 -0.3268 0.5499 0.7686 0.3609 0.8243 -0.4363 0.8735 -0.1348 0.4678 -0.0015 -0.0013 0.0028 -0.792 -0.688 1.48 -0.283 -0.245 0.528 -0.264 -0.229 0.494 15 H 1 -0.1737 0.0434 0.9838 -0.4574 0.8812 -0.1196 0.8721 0.4708 0.1332 -0.0015 -0.001 0.0025 -0.204 -0.128 0.331 -0.073 -0.046 0.118 -0.068 -0.043 0.111 16 C 13 -0.0662 0.0654 0.9957 -0.4836 0.8707 -0.0893 0.8728 0.4874 0.0261 -6.0E-4 -6.0E-4 0.0012 -0.34 -0.295 0.635 -0.121 -0.105 0.227 -0.114 -0.098 0.212 17 H 1 0.0337 0.6115 0.7906 -0.3917 0.7358 -0.5524 0.9195 0.291 -0.2643 -0.0012 -0.001 0.0022 -0.161 -0.129 0.29 -0.057 -0.046 0.103 -0.054 -0.043 0.097 18 C 13 0.1439 0.5734 0.8066 -0.3544 0.7908 -0.499 0.9239 0.2141 -0.317 -8.0E-4 -7.0E-4 0.0015 -0.419 -0.365 0.784 -0.149 -0.13 0.28 -0.14 -0.122 0.261 19 H 1 0.0315 0.5863 0.8094 -0.5459 0.6885 -0.4775 0.8373 0.4268 -0.3418 -0.0011 -0.001 0.0021 -0.606 -0.511 1.117 -0.216 -0.182 0.399 -0.202 -0.17 0.373 20 H 1 0.3526 0.2203 0.9095 -0.2334 0.9619 -0.1425 0.9062 0.1621 -0.3906 -0.0032 -0.0019 0.0051 -0.429 -0.253 0.682 -0.153 -0.09 0.243 -0.143 -0.084 0.228 21 C 13 0.4177 0.5805 0.6989 -0.3093 0.8142 -0.4914 0.8543 0.0108 -0.5196 -0.0024 -0.0017 0.0041 -1.274 -0.914 2.188 -0.455 -0.326 0.781 -0.425 -0.305 0.73 22 H 1 0.3037 0.4919 0.8159 -0.3175 0.8597 -0.4001 0.8983 0.1375 -0.4173 -0.0054 -0.0018 0.0072 -2.89 -0.939 3.829 -1.031 -0.335 1.366 -0.964 -0.313 1.277 23 H 1 -0.0485 -0.3877 0.9205 -0.2977 0.8853 0.3572 0.9534 0.2567 0.1584 -0.0057 -0.0046 0.0102 -0.218 -0.175 0.394 -0.078 -0.063 0.14 -0.073 -0.059 0.131 24 N 14 0.2839 0.9522 -0.1126 -0.3398 0.2097 0.9168 0.8966 -0.222 0.3831 -0.035 -0.0323 0.0673 -5.99 -5.526 11.515 -2.137 -1.972 4.109 -1.998 -1.843 3.841 25 B 11 0.4906 0.8691 0.0626 0.6794 -0.3365 -0.6521 0.5457 -0.3625 0.7555 -0.0074 -0.0035 0.0109 -3.968 -1.852 5.821 -1.416 -0.661 2.077 -1.324 -0.618 1.942 26 H 1 -0.394 -0.6153 0.6828 0.5597 0.4287 0.7092 0.7291 -0.6616 -0.1755 -0.0061 -0.0027 0.0088 -3.245 -1.44 4.685 -1.158 -0.514 1.672 -1.082 -0.48 1.563 27 H 1 0.0155 -0.4297 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-12-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-661.8957328 S2=0.757189 S2-1=0. S2A=0.750036 RMSD=7.987e-09 Dipole=-0.8979509,-0.4612149,-0.8898613 Quadrupole=9.9309197,-7.9489771,-1.9819426,4.4721847,-6.1253733,3.6988916 PG=C01 [X(C11H21B1N1O2)] 0 1.2178554932 1.9576813044 0.4247670008 0 1.0601589394 1.7703558575 1.4977120148 0 1.5655353827 2.9990776087 0.3104436181 0 2.2400639479 1.0553580532 -0.1153184131 0 2.7459473633 1.3503577173 -1.0375945328 0 -0.6596243693 -0.4571968694 -0.9965757329 0 -2.7131142459 -1.352893979 0.088390746 0 -1.4244575335 -1.744327805 -0.6433536686 0 -0.7855478593 -0.1711385407 -2.0493884649 0 0.4127571139 -0.5591612586 -0.8108981642 0 -1.6496386993 -2.3116834688 -1.5584409618 0 -0.8076517511 -2.3909353758 -0.0008787115 0 -2.5378032534 1.0183599534 -0.6595552196 0 -2.9383390416 1.7632120403 0.0400260041 0 -2.439202973 1.5124167442 -1.6349063401 0 -3.4090990201 -0.2506507735 -0.718599008 0 -3.3736398933 -2.2238885591 0.2044008747 0 -2.3312421207 -0.7767660527 1.4561075395 0 -3.2198223759 -0.3412447777 1.9397799808 0 -1.9585866033 -1.5697554826 2.1204278192 0 -1.2332262166 0.2827420115 1.2486164976 0 -1.4137354258 1.1953196599 1.8320596284 0 -0.2405663466 -0.1017152782 1.5169245435 0 -1.1601411225 0.6921907156 -0.1874659835 0 -0.2284599128 2.0254514085 -0.3854398253 0 -0.0772871577 2.1350010988 -1.5998449706 0 -0.8972218523 2.9421351799 0.0830279473 0 -4.4073280614 -0.039121236 -0.3079683146 0 2.5320913847 -0.2336259948 0.4821343446 0 1.8591333788 -0.727910753 1.3704309438 0 3.5787874742 -0.9592440966 0.0224333081 0 4.4768760366 -0.4429589767 -0.9283203099 0 5.2819126061 -1.1816107345 -1.0285417171 0 4.0028200637 -0.3069203535 -1.9150421797 0 4.914628348 0.515780011 -0.6052042094 0 -3.5541806971 -0.5808019979 -1.7591260833