Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 63 64 307 (5D, 7F) def2SVP 90 90 C1[X(C11H17BIN2)] C1[X(C11H17BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 297.84656999999993 0 2 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,20,16,15;21,25,29,19/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHC3ICHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;s9;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;/rC:2.6701,.1849,-1.4219;3.0087,.0906,1.0393;3.9192,.5554,-1.0732;2.3247,.1587,-2.46;4.1212,.4994,.3957;2.9549,-.0166,2.127;4.7132,.8743,-1.7607;5.0743,.7745,.8657;1.8923,-.2372,-.0755;1.2556,-1.7255,-.0445;-.6536,-2.8952,-.5199;-.4896,-2.9336,.8117;-1.388,-3.4409,-1.116;-1.065,-3.5131,1.5366;.5956,-2.1231,1.2209;.3043,-2.0512,-1.1326;.267,-1.311,1.7492;-.1382,-1.2126,-1.5169;-3.4942,.2821,-.1985;.0833,1.3032,.2369;-3.2176,-.2944,-1.5464;-2.612,.3978,-2.1558;-2.666,-1.243,-1.4664;-4.1482,-.4997,-2.1198;-3.955,1.6982,-.1028;-3.4186,2.3409,-.8206;-5.0404,1.8069,-.3216;-3.7872,2.1105,.9052;-3.5867,-.6131,.991;-3.3396,-.0708,1.9187;-4.6071,-1.0355,1.1274;-2.8896,-1.4613,.9; /usr/local/CompChem/Gaussian/g16/g16 Output=31_tBuI_p.log chk=31_tBuI_p.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 12 12 12 1 12 1 1 1 11 12 12 12 1 1 14 14 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 0 1 1 1 3 0 0 0 1 1 2 2 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 5 9 9 10 10 11 11 11 12 12 13 15 16 18 19 19 19 21 21 21 25 25 25 29 29 29 3 4 9 5 6 9 5 7 8 10 20 15 16 12 13 16 14 15 23 17 18 23 21 25 29 22 23 24 26 27 28 30 31 32 1.3487 1.0943 1.6112 1.3487 1.0943 1.6114 1.4838 1.0977 1.0977 1.619 2.3964 1.4815 1.4816 1.3422 1.092 1.416 1.0919 1.415 2.5665 1.023 1.023 2.5285 1.4919 1.4922 1.4916 1.1033 1.1002 1.1121 1.1028 1.1126 1.1019 1.1025 1.1128 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 15 12 12 13 11 11 14 11 10 10 12 10 10 11 16 21 21 25 19 19 19 22 22 23 13 18 19 19 19 26 26 27 19 19 19 30 30 31 1 1 1 2 2 2 3 3 3 5 5 5 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 15 15 15 16 16 16 18 19 19 19 21 21 21 21 21 21 23 23 25 25 25 25 25 25 29 29 29 29 29 29 4 9 9 6 9 9 5 7 7 3 8 8 2 10 20 10 20 20 15 16 16 13 16 16 14 15 15 23 12 17 17 11 18 18 23 25 29 29 22 23 24 23 24 24 18 21 26 27 28 27 28 28 30 31 32 31 32 32 122.9686 107.6343 129.3496 122.9933 107.6399 129.3212 111.8229 125.9958 122.179 111.8081 126.0021 122.1875 100.9751 116.5266 107.7573 116.5015 107.5794 106.9495 115.99 116.1389 106.3922 127.5452 111.3292 121.1019 127.5502 111.3559 121.0756 88.9348 104.384 111.7909 110.9575 104.3352 111.9255 111.0105 114.5202 118.8068 120.0088 119.9485 110.9996 111.1204 112.4627 107.8134 106.8783 107.3272 60.9986 119.3014 111.1713 112.4188 111.5179 106.8268 107.6544 106.9729 111.2168 112.4826 110.9119 106.809 107.8426 107.3384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 13 13 23 23 21 21 18 18 -1 -2 180.3001 estimate D2E/DX2|estimate D2E/DX2 184.1926 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 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 2 2 20 20 9 9 16 16 9 9 15 15 13 13 16 16 12 16 12 12 13 13 11 11 14 14 11 10 11 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 19 22 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 16 16 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 16 16 16 16 15 15 15 15 23 18 18 23 23 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 23 23 23 5 7 5 7 2 10 20 2 10 20 3 8 3 8 1 10 20 1 10 20 2 8 2 8 15 16 15 16 15 16 12 17 12 17 11 18 11 18 14 15 14 15 23 23 10 18 10 18 10 17 10 17 18 23 23 13 21 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 18 18 18 -179.9386 0.6034 -2.2331 178.3089 3.2452 -123.9705 115.8982 -179.2443 53.5401 -66.5912 179.9562 -0.5893 2.2069 -178.3386 -3.2353 123.9969 -116.0236 179.205 -53.5628 66.4167 0.0175 -179.461 179.4994 0.0209 177.3789 -56.5369 58.258 -175.6579 -62.0586 64.0255 145.066 25.0531 14.1999 -105.813 -145.0677 -24.9501 -14.286 105.8316 -0.3852 178.0565 -178.6124 -0.1707 107.0304 -74.8983 9.235 -111.4954 -169.1234 70.1462 -8.9752 111.5961 169.5824 -69.8464 39.3287 -124.2441 -8.1082 -15.3421 160.4653 46.5 166.4704 -73.1853 -146.2028 -26.2324 94.1119 -39.8714 79.8375 -160.0232 152.8235 -87.4675 32.6717 154.3453 -85.8933 34.3323 -38.5033 81.2582 -158.5162 -91.5771 30.2686 145.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 323 A 307 A 536 323 1145.4984773863 32 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 59 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00100 0.00159 0.00272 0.00399 0.00561 0.00844 0.00909 0.00943 0.01072 0.01123 0.01422 0.01475 0.01580 0.01786 0.01852 0.02196 0.02255 0.02674 0.03136 0.04106 0.05099 0.05348 0.05688 0.05913 0.06706 0.07046 0.07102 0.07184 0.07290 0.07832 0.07909 0.08569 0.09728 0.11018 0.11660 0.12868 0.13262 0.15518 0.15809 0.15887 0.15976 0.15989 0.16016 0.16040 0.16049 0.16092 0.16128 0.16184 0.16401 0.17832 0.21142 0.22093 0.22204 0.22521 0.22863 0.23235 0.23806 0.24639 0.28097 0.28355 0.31982 0.32327 0.32354 0.32433 0.32965 0.33136 0.33219 0.33297 0.33326 0.33389 0.33424 0.33594 0.33917 0.33938 0.33957 0.34007 0.34349 0.34590 0.34724 0.38153 0.38645 0.41594 0.42436 0.44200 0.50856 0.52243 0.54804 0.75691 0.85144 -2.56019130e-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 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 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 2.54953 2.06624 3.04151 2.54748 2.06577 3.04727 2.80227 2.07029 2.06951 3.04815 4.34725 2.53065 2.53551 2.56924 2.05074 2.60347 2.05029 2.60375 5.11827 1.92801 1.94407 5.48247 2.82954 2.82663 2.82696 2.08332 2.08301 2.09642 2.08126 2.09658 2.07960 2.08011 2.09655 2.08160 2.15147 1.87657 2.25490 2.15303 1.87698 2.25301 1.95394 2.19353 2.13541 1.95199 2.19462 2.13633 1.76529 1.99042 1.94842 1.96860 1.93167 1.86088 2.24694 2.20220 1.83325 2.28903 1.85725 2.13690 2.28948 1.84914 2.14456 2.09580 1.94583 2.09567 2.24135 1.93931 2.16587 2.17800 1.98158 2.06618 2.06848 2.06597 1.95462 1.95520 1.93784 1.90070 1.85467 1.85540 0.94055 1.24552 1.95527 1.93389 1.94875 1.86427 1.88801 1.86945 1.94348 1.93477 1.95451 1.87070 1.89339 1.86313 2.18607 2.09407 3.12335 0.00804 0.00358 -3.11174 -0.00530 -2.12320 2.04946 -3.12335 1.04193 -1.06859 -3.12700 -0.00883 -0.00371 3.11447 0.00535 2.13851 -2.06156 3.12726 -1.02277 1.06035 0.00009 -3.11900 3.11642 -0.00267 -2.36186 0.82890 1.92037 -1.17205 -0.20329 2.98747 -3.09896 0.06784 0.00154 -3.11484 3.09923 -0.04698 -0.00266 3.13432 -0.00240 -3.13853 3.13443 -0.00171 2.78035 -0.35582 0.00279 -3.13415 3.14013 0.00319 0.00013 3.11387 -3.13658 -0.02283 0.31806 -2.82844 0.30791 -0.30110 -2.39516 0.73305 2.87457 -1.33713 -2.84031 -0.69879 1.37269 -0.68353 1.39655 -2.80431 2.88920 -1.31390 0.76842 2.80406 -1.39810 0.68063 -0.76925 1.31178 -2.89268 -0.72697 1.44485 -2.84659 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 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 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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1.92800 1.94407 5.48195 2.82955 2.82663 2.82696 2.08331 2.08302 2.09642 2.08126 2.09658 2.07959 2.08011 2.09655 2.08160 2.15140 1.87657 2.25498 2.15305 1.87699 2.25297 1.95394 2.19350 2.13544 1.95198 2.19461 2.13635 1.76528 1.99040 1.94839 1.96858 1.93173 1.86089 2.24697 2.20218 1.83325 2.28901 1.85724 2.13693 2.28948 1.84915 2.14454 2.09573 1.94582 2.09575 2.24128 1.93931 2.16573 2.17813 1.98128 2.06617 2.06844 2.06603 1.95461 1.95519 1.93782 1.90072 1.85471 1.85539 0.94075 1.24571 1.95525 1.93390 1.94876 1.86426 1.88800 1.86946 1.94352 1.93477 1.95449 1.87072 1.89337 1.86312 2.18646 2.09424 3.12339 0.00807 0.00361 -3.11171 -0.00527 -2.12315 2.04954 -3.12332 1.04198 -1.06851 -3.12699 -0.00888 -0.00361 3.11450 0.00527 2.13840 -2.06162 3.12727 -1.02279 1.06038 0.00000 -3.11901 3.11633 -0.00269 -2.36173 0.82904 1.92052 -1.17189 -0.20321 2.98756 -3.09893 0.06792 0.00157 -3.11477 3.09920 -0.04685 -0.00268 3.13446 -0.00241 -3.13855 3.13444 -0.00170 2.78044 -0.35576 0.00280 -3.13430 3.14016 0.00306 0.00011 3.11381 -3.13660 -0.02290 0.31804 -2.82857 0.30796 -0.30111 -2.39534 0.73282 2.87435 -1.33738 -2.84046 -0.69893 1.37252 -0.68375 1.39631 -2.80453 2.88893 -1.31419 0.76816 2.80437 -1.39775 0.68096 -0.76888 1.31218 -2.89230 -0.72690 1.44492 -2.84648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001089 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.269291e-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 1 1 1 2 2 2 3 3 5 9 9 10 10 11 11 11 12 12 13 15 16 18 19 19 19 21 21 21 25 25 25 29 29 29 3 4 9 5 6 9 5 7 8 10 20 15 16 12 13 16 14 15 23 17 18 23 21 25 29 22 23 24 26 27 28 30 31 32 1.3492 1.0934 1.6095 1.3481 1.0932 1.6125 1.4829 1.0955 1.0951 1.613 2.3005 1.3392 1.3417 1.3596 1.0852 1.3777 1.085 1.3778 2.7085 1.0203 1.0288 2.9012 1.4973 1.4958 1.496 1.1024 1.1023 1.1094 1.1014 1.1095 1.1005 1.1007 1.1094 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 15 12 12 13 11 11 14 11 10 10 12 10 10 11 16 21 21 25 19 19 19 22 22 23 13 18 19 19 19 26 26 27 19 19 19 30 30 31 1 1 1 2 2 2 3 3 3 5 5 5 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 15 15 15 16 16 16 18 19 19 19 21 21 21 21 21 21 23 23 25 25 25 25 25 25 29 29 29 29 29 29 4 9 9 6 9 9 5 7 7 3 8 8 2 10 20 10 20 20 15 16 16 13 16 16 14 15 15 23 12 17 17 11 18 18 23 25 29 29 22 23 24 23 24 24 18 21 26 27 28 27 28 28 30 31 32 31 32 32 123.2701 107.5193 129.1965 123.3594 107.543 129.0878 111.9525 125.6799 122.35 111.8406 125.7426 122.4028 101.1436 114.0426 111.6362 112.7922 110.6765 106.6205 128.7404 126.177 105.0374 131.152 106.4123 122.4351 131.1774 105.9478 122.8741 120.0806 111.4879 120.0733 128.42 111.1143 124.0951 124.7899 113.536 118.3832 118.515 118.3712 111.9912 112.0248 111.0303 108.9021 106.265 106.3067 53.8894 71.363 112.0285 110.8039 111.655 106.8149 108.1748 107.1114 111.3533 110.8542 111.9853 107.1834 108.4835 106.7493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 13 23 21 18 -1 125.2524 -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 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 2 2 20 20 9 9 16 16 9 9 15 15 13 13 16 16 12 16 12 12 13 13 11 11 14 14 11 10 11 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 19 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 16 16 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 16 16 16 16 15 15 15 15 23 18 18 23 23 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 23 23 5 7 5 7 2 10 20 2 10 20 3 8 3 8 1 10 20 1 10 20 2 8 2 8 15 16 15 16 15 16 12 17 12 17 11 18 11 18 14 15 14 15 23 23 10 18 10 18 10 17 10 17 18 23 23 13 21 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 18 18 178.955 0.4604 0.2053 -178.2893 -0.3034 -121.6505 117.4255 -178.9545 59.6984 -61.2256 -179.1641 -0.5057 -0.2123 178.4461 0.3066 122.5277 -118.1185 179.1786 -58.6002 60.7535 0.005 -178.7053 178.5575 -0.1528 -135.3248 47.4924 110.029 -67.1538 -11.6478 171.1694 -177.5573 3.8872 0.0883 -178.4672 177.5727 -2.6916 -0.1523 179.5834 -0.1372 -179.8246 179.5895 -0.0979 159.3025 -20.3869 0.16 -179.5735 179.9162 0.1828 0.0073 178.4117 -179.7126 -1.3081 18.2234 -162.058 17.6418 -17.2516 -137.2328 42.0004 164.7007 -76.612 -162.738 -40.0377 78.6496 -39.1633 80.0167 -160.6752 165.5393 -75.2808 44.0273 160.6607 -80.1053 38.997 -44.0747 75.1592 -165.7385 -41.6523 82.7838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0252723768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,20,16,15;21,25,29,19/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHC3ICHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;s9;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;/rC:2.6701,.1849,-1.4219;3.0087,.0906,1.0393;3.9192,.5554,-1.0732;2.3247,.1587,-2.46;4.1213,.4994,.3957;2.9549,-.0166,2.127;4.7132,.8743,-1.7607;5.0743,.7745,.8657;1.8923,-.2372,-.0755;1.2556,-1.7255,-.0445;-.6536,-2.8951,-.5199;-.4896,-2.9336,.8117;-1.388,-3.4409,-1.116;-1.065,-3.5131,1.5366;.5956,-2.1231,1.2209;.3043,-2.0512,-1.1326;.267,-1.311,1.7492;-.1382,-1.2126,-1.5169;-3.4942,.2821,-.1985;.0833,1.3032,.2369;-3.2176,-.2944,-1.5464;-2.612,.3978,-2.1558;-2.666,-1.243,-1.4664;-4.1482,-.4997,-2.1198;-3.955,1.6981,-.1028;-3.4187,2.3409,-.8206;-5.0404,1.8069,-.3216;-3.7872,2.1105,.9052;-3.5867,-.6131,.991;-3.3396,-.0708,1.9187;-4.6071,-1.0356,1.1274;-2.8896,-1.4613,.9; 0.000000 2.486181 0.000000 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5.541544 3.490994 6.548014 2.754642 1.497326 7.787704 0.000000 5.830844 5.696418 5.913691 6.212287 5.835530 5.972167 6.365213 6.232231 5.674123 4.712248 3.405587 4.722192 2.771043 5.443048 5.331484 3.420047 6.338034 2.864997 2.166480 7.792641 1.102443 0.000000 5.600805 6.207878 5.921823 5.660492 6.272502 6.733384 6.266199 6.847889 5.756157 4.751077 3.385250 4.708314 2.708473 5.412197 5.348565 3.443685 6.353774 2.901200 2.166772 7.780568 1.102283 1.793808 0.000000 6.356000 6.689629 6.304921 6.554069 6.507718 7.142694 6.469599 6.817450 6.622076 5.873497 4.762638 6.121994 4.113732 6.874928 6.650877 4.592991 7.656910 3.811712 2.159843 8.827684 1.109379 1.769519 1.769874 0.000000 4.353850 4.160470 3.865265 4.937592 3.736840 4.615304 4.091862 3.870032 4.598494 4.473503 4.536875 5.684046 4.537812 6.681159 5.610741 3.628871 6.466383 2.678709 1.495787 6.892804 2.570740 2.765510 3.499084 2.994455 0.000000 4.860191 4.136236 4.440663 5.564277 3.980400 4.338257 4.847056 4.066005 4.741896 4.448119 4.323494 5.422133 4.290886 6.354045 5.443500 3.593609 6.300411 2.827235 2.164747 6.973318 2.749531 2.486051 3.727180 3.234825 1.101354 0.000000 5.202614 5.063395 4.540172 5.730588 4.445944 5.492663 4.533512 4.360936 5.603661 5.571738 5.573472 6.761164 5.466316 7.741099 6.718801 4.717670 7.572774 3.745535 2.155715 7.888081 3.017561 3.303002 4.020860 3.036751 1.109460 1.775058 0.000000 3.561879 3.341904 2.872306 4.253974 2.711066 3.906899 3.105142 2.831536 3.910799 4.152579 4.760104 5.744210 4.998290 6.795725 5.404446 3.615773 6.149652 2.728718 2.159465 6.164285 3.486493 3.707654 4.274278 4.009254 1.100476 1.783290 1.777758 0.000000 3.864426 5.072448 3.860637 3.839725 4.619720 5.900636 3.854240 5.134857 4.704928 4.491379 4.479564 5.628550 4.454268 6.606744 5.592466 3.622852 6.446120 2.699563 1.495963 6.833811 2.572652 3.496600 2.757736 3.012365 2.569408 3.498637 2.979612 2.769316 0.000000 2.955739 4.400155 2.863122 2.943664 3.812185 5.331932 2.790445 4.372778 4.028637 4.167156 4.702902 5.686755 4.920813 6.720639 5.381962 3.605492 6.125048 2.744011 2.156089 6.096510 3.485366 4.265589 3.704108 4.020788 2.764726 3.732280 3.258775 2.508386 1.100747 0.000000 4.732379 5.947976 4.533889 4.654609 5.319460 6.768551 4.283442 5.673864 5.704160 5.588105 5.520205 6.707658 5.387251 7.667400 6.701129 4.712490 7.552565 3.762966 2.156491 7.827402 3.021080 4.027934 3.287340 3.059132 2.979404 3.990624 2.976009 3.261111 1.109449 1.778790 0.000000 4.114781 5.586029 4.436944 3.859173 5.309905 6.436586 4.512739 5.965232 4.916391 4.480817 4.223758 5.326295 4.142428 6.224241 5.414466 3.585460 6.268340 2.861962 2.164508 6.879074 2.750708 3.717268 2.476705 3.259833 3.498724 4.291878 3.989949 3.738367 1.101535 1.787130 1.774439 0.000000 C11H17BIN2(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 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,20,16,15;21,25,29,19/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHC3ICHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;s9;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;/rC:.078,-1.4308,-1.0104;.3656,-1.2647,1.4561;-.3915,-2.5233,-.3732;.0597,-1.3163,-2.0977;-.2201,-2.4244,1.0964;.5934,-1.0025,2.4926;-.8285,-3.4052,-.8544;-.5235,-3.2262,1.7779;.6581,-.4294,.1081;-.0373,1.026,.1115;-1.608,2.6265,.1453;-.3972,3.2399,.2237;-2.6144,3.0323,.1293;-.1311,4.2898,.2881;.5406,2.2307,.2006;-1.3554,1.274,.0758;1.5576,2.3098,.2196;-2.0776,.545,.0017;-3.9369,-.3702,-.1707;2.9163,-.079,-.1563;-4.8167,.834,-.0375;-4.6674,1.3499,.9252;-4.6586,1.5542,-.8569;-5.8885,.5501,-.075;-3.7716,-1.2649,1.0165;-3.7006,-.6951,1.9564;-4.6403,-1.9472,1.1197;-2.8737,-1.8949,.9284;-3.7205,-.9494,-1.5329;-2.8221,-1.5847,-1.5602;-4.5797,-1.5837,-1.8334;-3.6189,-.1675,-2.3021; 0.6683372 0.2264294 0.1856586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 322 322 322 322 322 MxSgAt= 32 MxSgA2= 32. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 322 322 322 322 322 MxSgAt= 32 MxSgA2= 32. 1 0.7549 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 C C C H C H H H B C C C H H N N H H C I C H H H C H H H C H H H 13 13 13 1 13 1 1 1 11 13 13 13 1 1 14 14 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 -0.00006 0.00002 0.00007 -0.00000 0.00025 0.00001 -0.00000 -0.00001 0.00021 -0.00049 0.00038 0.00026 0.00001 0.00001 0.00075 0.00137 0.00007 0.00006 0.21088 0.00001 -0.04359 0.00962 0.00293 0.02316 -0.04255 0.00739 0.02398 0.00486 -0.04325 0.00697 0.02511 0.00544 -0.06415 0.01878 0.07448 -0.00898 0.27723 0.02462 -0.01434 -0.04168 0.30539 -0.55142 0.42935 0.29680 0.02742 0.02333 0.24325 0.44396 0.30785 0.27252 237.06444 0.00815 -49.00888 43.00923 13.07759 103.51227 -47.83394 33.04175 107.20839 21.70935 -48.61652 31.14997 112.22830 24.33080 -0.02289 0.00670 0.02658 -0.00321 0.09892 0.00879 -0.00512 -0.01487 0.10897 -0.19676 0.15320 0.10591 0.00979 0.00832 0.08680 0.15842 0.10985 0.09724 84.59049 0.00291 -17.48759 15.34676 4.66641 36.93575 -17.06834 11.79012 38.25462 7.74644 -17.34758 11.11508 40.04585 8.68184 -0.02140 0.00626 0.02484 -0.00300 0.09247 0.00821 -0.00478 -0.01390 0.10187 -0.18393 0.14322 0.09900 0.00915 0.00778 0.08114 0.14809 0.10269 0.09090 79.07619 0.00272 -16.34760 14.34633 4.36221 34.52798 -15.95568 11.02154 35.76087 7.24146 -16.21673 10.39051 37.43533 8.11588 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 0.001018 0.001141 0.000468 0.000951 0.000083 0.000783 0.000478 0.000510 0.002588 0.000656 0.000802 0.000682 -0.000583 -0.000332 0.001174 0.001103 0.001529 0.002550 0.957093 0.005589 -0.007034 -0.005231 -0.004897 -0.005127 -0.000626 -0.008209 0.002562 -0.006420 -0.004774 -0.007606 -0.001796 -0.007269 -0.000516 -0.001028 0.000148 -0.000632 0.000897 -0.000476 -0.000268 -0.000244 -0.000987 0.000678 0.001228 0.000894 0.001929 0.001136 -0.000284 -0.000432 -0.000831 -0.001041 -0.461645 -0.001936 -0.004713 -0.009537 0.003500 -0.005834 0.010459 0.015089 0.006083 0.010111 0.000036 -0.008174 -0.000101 0.008975 -0.000502 -0.000113 -0.000615 -0.000319 -0.000981 -0.000307 -0.000210 -0.000267 -0.001600 -0.001334 -0.002029 -0.001576 -0.001346 -0.000803 -0.000890 -0.000671 -0.000698 -0.001510 -0.495448 -0.003653 0.011747 0.014769 0.001397 0.010961 -0.009833 -0.006881 -0.008645 -0.003691 0.004738 0.015780 0.001897 -0.001707 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 -0.000082 -0.000554 0.000121 0.000062 0.000339 0.000070 -0.000046 -0.000033 0.000967 0.001333 0.003060 0.002557 0.001813 0.001424 0.001558 0.001808 0.001468 0.002562 -0.345384 -0.004498 -0.001110 0.000431 0.004739 -0.001373 0.008787 0.001225 0.010606 0.004158 -0.004570 0.000093 -0.006423 0.003166 0.000326 -0.000385 0.000135 0.000635 -0.000070 -0.000475 0.000194 -0.000170 0.000103 -0.000095 0.000430 -0.000540 0.000383 -0.000575 -0.001102 0.001089 -0.001623 0.001952 -0.263281 -0.001391 0.000552 0.007794 0.005102 -0.004425 -0.000056 -0.001111 -0.001111 0.002830 0.003521 0.000286 0.005817 -0.003229 -0.000133 0.000070 -0.000029 0.000033 0.000151 -0.000035 -0.000019 0.000020 0.000071 0.000128 0.000474 -0.000709 0.000911 -0.001085 -0.000779 0.000672 -0.000851 0.001098 0.061062 0.000495 0.010442 0.000226 0.012103 0.007909 0.001119 -0.006655 -0.000245 0.010385 -0.012068 -0.005887 -0.009846 -0.011586 -0.1175 0.6325 0.7656 0.1808 0.7716 -0.6098 0.9765 -0.0668 0.205 -7.0E-4 -4.0E-4 0.0011 -0.089 -0.058 0.147 -0.032 -0.021 0.052 -0.03 -0.019 0.049 1 C 13 0.2374 0.9712 0.0221 0.2412 -0.0809 0.9671 0.941 -0.2243 -0.2535 -0.0012 -2.0E-4 0.0014 -0.156 -0.029 0.185 -0.056 -0.01 0.066 -0.052 -0.01 0.062 2 C 13 -0.1275 0.0569 0.9902 -0.2914 0.9521 -0.0922 0.9481 0.3003 0.1048 -6.0E-4 1.0E-4 5.0E-4 -0.085 0.015 0.07 -0.03 0.005 0.025 -0.028 0.005 0.023 3 C 13 0.0107 0.9922 -0.1241 -0.3842 0.1187 0.9156 0.9232 0.0379 0.3825 -6.0E-4 -6.0E-4 0.0012 -0.339 -0.31 0.649 -0.121 -0.111 0.232 -0.113 -0.103 0.216 4 H 1 0.0935 -0.0954 0.991 0.9381 -0.3249 -0.1198 0.3334 0.9409 0.0591 -0.001 -0.0 0.001 -0.134 -0.003 0.138 -0.048 -0.001 0.049 -0.045 -0.001 0.046 5 C 13 0.2492 0.604 0.757 -0.2526 0.7951 -0.5513 0.9349 0.0539 -0.3507 -5.0E-4 -5.0E-4 0.001 -0.262 -0.253 0.515 -0.093 -0.09 0.184 -0.087 -0.084 0.172 6 H 1 -0.0574 0.8981 0.4361 -0.2551 -0.4355 0.8633 0.9652 -0.0617 0.2541 -3.0E-4 -3.0E-4 5.0E-4 -0.146 -0.138 0.284 -0.052 -0.049 0.101 -0.049 -0.046 0.095 7 H 1 0.1922 -0.2016 0.9604 0.0859 0.9784 0.1881 0.9776 -0.0463 -0.2053 -3.0E-4 -2.0E-4 5.0E-4 -0.163 -0.13 0.292 -0.058 -0.046 0.104 -0.054 -0.043 0.097 8 H 1 0.003 -0.119 0.9929 -0.247 0.962 0.116 0.969 0.2456 0.0265 -0.0016 -0.0012 0.0028 -0.275 -0.21 0.485 -0.098 -0.075 0.173 -0.092 -0.07 0.162 9 B 11 0.1508 -0.1592 0.9757 0.6942 -0.6856 -0.2192 0.7038 0.7104 0.0072 -0.0014 -6.0E-4 0.002 -0.184 -0.085 0.268 -0.066 -0.03 0.096 -0.061 -0.028 0.09 10 C 13 0.07 -0.2036 0.9765 0.7314 -0.6552 -0.189 0.6784 0.7275 0.1031 -0.0021 -0.0021 0.0041 -0.281 -0.275 0.557 -0.1 -0.098 0.199 -0.094 -0.092 0.186 11 C 13 -0.4867 0.6136 0.6218 0.5489 -0.339 0.7641 0.6796 0.7132 -0.1718 -0.0019 -0.0016 0.0035 -0.249 -0.221 0.47 -0.089 -0.079 0.168 -0.083 -0.074 0.157 12 C 13 0.4879 -0.4411 0.7532 0.7483 -0.2329 -0.6212 0.4495 0.8667 0.2164 -0.0016 -0.0015 0.0031 -0.87 -0.782 1.652 -0.311 -0.279 0.59 -0.29 -0.261 0.551 13 H 1 -0.309 0.5305 0.7893 0.8203 -0.2713 0.5035 0.4812 0.8031 -0.3514 -0.0013 -0.0012 0.0025 -0.698 -0.617 1.314 -0.249 -0.22 0.469 -0.233 -0.206 0.438 14 H 1 0.0693 0.4965 0.8653 -0.6144 0.7046 -0.3551 0.786 0.507 -0.3538 -0.0014 -0.0013 0.0027 -0.055 -0.048 0.103 -0.02 -0.017 0.037 -0.018 -0.016 0.034 15 N 14 -0.5703 0.818 0.0744 -0.2464 -0.2568 0.9345 0.7836 0.5147 0.348 -0.0016 -0.0011 0.0028 -0.063 -0.044 0.107 -0.022 -0.016 0.038 -0.021 -0.015 0.036 16 N 14 0.0686 0.6699 0.7392 -0.5823 0.6286 -0.5156 0.8101 0.3951 -0.4333 -0.0016 -0.0015 0.0031 -0.864 -0.797 1.661 -0.308 -0.284 0.593 -0.288 -0.266 0.554 17 H 1 -0.2168 0.822 -0.5266 -0.5094 0.3649 0.7793 0.8328 0.4372 0.3396 -0.0024 -0.0023 0.0047 -1.291 -1.212 2.503 -0.461 -0.433 0.893 -0.431 -0.404 0.835 18 H 1 0.0372 -0.4987 0.866 0.2759 0.838 0.4708 0.9605 -0.2214 -0.1688 -0.5419 -0.5411 1.083 -72.721 -72.606 145.326 -25.948 -25.908 51.856 -24.257 -24.219 48.476 19 C 13 0.4275 0.7808 0.4555 -0.092 -0.4637 0.8812 0.8993 -0.4186 -0.1264 -0.0041 -0.0038 0.0079 -0.442 -0.405 0.847 -0.158 -0.145 0.302 -0.147 -0.135 0.282 20 I 127 0.3592 0.8396 -0.4075 0.9333 -0.3234 0.1563 5.0E-4 0.4364 0.8997 -0.0103 -0.0066 0.0168 -1.376 -0.88 2.256 -0.491 -0.314 0.805 -0.459 -0.293 0.753 21 C 13 -0.1865 0.9811 0.0505 0.9271 0.1928 -0.3215 0.3251 0.0131 0.9456 -0.0096 -0.0078 0.0175 -5.126 -4.185 9.311 -1.829 -1.493 3.323 -1.71 -1.396 3.106 22 H 1 -0.1865 -0.6239 0.7589 0.934 -0.3521 -0.06 0.3046 0.6977 0.6484 -0.0098 -0.007 0.0168 -5.232 -3.741 8.973 -1.867 -1.335 3.202 -1.745 -1.248 2.993 23 H 1 -0.1192 0.9138 -0.3882 0.9677 0.1944 0.1605 -0.2222 0.3565 0.9075 -0.009 -0.0061 0.0152 -4.81 -3.274 8.084 -1.716 -1.168 2.885 -1.604 -1.092 2.697 24 H 1 0.0962 -0.0957 0.9908 0.8711 -0.4736 -0.1303 0.4817 0.8755 0.0378 -0.0099 -0.0054 0.0153 -1.335 -0.724 2.059 -0.476 -0.258 0.735 -0.445 -0.241 0.687 25 C 13 0.5959 0.1835 0.7818 0.8009 -0.2067 -0.562 0.0585 0.961 -0.2701 -0.0093 -0.0077 0.017 -4.956 -4.133 9.089 -1.769 -1.475 3.243 -1.653 -1.378 3.032 26 H 1 0.2302 -0.1475 0.9619 0.7268 -0.6312 -0.2708 0.6471 0.7615 -0.0381 -0.0089 -0.0062 0.0151 -4.734 -3.327 8.061 -1.689 -1.187 2.876 -1.579 -1.11 2.689 27 H 1 -0.2578 -0.4106 0.8746 0.9429 -0.3046 0.1349 0.2111 0.8594 0.4656 -0.0094 -0.0074 0.0168 -5.015 -3.926 8.941 -1.79 -1.401 3.191 -1.673 -1.31 2.983 28 H 1 0.2889 0.7785 0.5572 0.9215 -0.0682 -0.3825 0.2597 -0.6239 0.7371 -0.0103 -0.0059 0.0162 -1.382 -0.791 2.173 -0.493 -0.282 0.775 -0.461 -0.264 0.725 29 C 13 -0.0796 0.9708 0.2265 0.9968 0.0799 0.0079 0.0104 -0.2264 0.974 -0.0096 -0.0076 0.0172 -5.098 -4.053 9.151 -1.819 -1.446 3.265 -1.701 -1.352 3.053 30 H 1 0.2274 0.7846 0.5768 0.8618 0.1137 -0.4943 0.4534 -0.6095 0.6503 -0.0092 -0.006 0.0152 -4.909 -3.191 8.1 -1.752 -1.139 2.89 -1.638 -1.064 2.702 31 H 1 -1.56335061e+00 2.14552693e+00 -9.06363933e-02 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 6 6 6 1 6 1 1 1 5 6 6 6 1 1 7 7 1 1 6 53 6 1 1 1 6 1 1 1 6 1 1 1 -0.000930405 -0.004068712 -0.001308946 -0.000395987 -0.004225842 0.001135517 -0.000727243 0.000134249 0.000494788 0.000465870 0.000454089 0.000110772 -0.000789723 0.000151971 -0.000264335 0.000401786 0.000425815 -0.000237272 -0.002111756 -0.000174093 0.000906503 -0.002284129 -0.000118790 -0.000325603 0.026698518 0.007739214 -0.003073409 -0.124587255 0.055840997 0.017140706 0.002026207 0.002591084 -0.017068201 0.005729856 0.001348920 0.015971337 0.000544161 0.002975129 0.001088370 0.000356647 0.002868424 -0.000973277 0.015522544 -0.028595890 -0.096866165 0.038633758 -0.034487281 0.088890000 0.020910011 0.004145946 0.011865022 0.016942530 0.004798939 -0.016503993 0.000856509 0.000863217 0.000363461 0.004141464 -0.012044085 -0.000876982 -0.000828761 0.001326915 -0.000161381 -0.000600411 0.000392817 -0.000785053 -0.000805827 -0.001768452 -0.000612617 0.001865839 -0.000330726 0.000354013 -0.000489303 0.000375362 0.000034014 -0.000658320 0.000053642 -0.000258061 0.001626014 -0.000197138 0.000273095 -0.000530464 -0.000128445 -0.000121701 -0.001040765 0.000488874 0.000190327 -0.000549876 -0.000148997 0.000121456 0.001653194 0.000063633 0.000096546 -0.001044683 -0.000750786 0.000401070 0.124587255 0.021106904 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7549 0.7549 0.7548 0.7548 0.7548 0.7548 0.7548 0.7547 0.7548 0.7548 0.7548 0.7548 0.7547 0.7547 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 open 1 1 1 -860.936186552824 -860.936187433485 -0.000000880660 -860.936187495730 -0.000000062246 -860.936187497839 -0.000000002109 -860.936187498374 -0.000000000534 -860.936187498421 -0.000000000047 -860.936187498422 -0.000000000001 -860.936187498 7 0.7544 6.700920001186e+02 -4.238828360263e+03 1.555475691043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572647182 LenY= 1572542412 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. 0.7544 (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 C C C H C H H H B C C C H H N N H H C I C H H H C H H H C H H H 13 13 13 1 13 1 1 1 11 13 13 13 1 1 14 14 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 -0.00003 -0.00004 0.00019 0.00000 0.00010 -0.00001 0.00002 0.00001 0.00000 0.00296 -0.00006 0.00150 0.00008 0.00007 0.00368 0.07742 0.00017 -0.00217 0.20291 0.00000 -0.03226 0.00547 0.00488 0.02457 -0.03098 0.00451 0.02497 0.00613 -0.03115 0.00616 0.02490 0.00446 -0.02953 -0.04468 0.21252 0.00111 0.11013 -0.02512 0.06957 0.05341 0.00050 3.32948 -0.07012 1.68191 0.35959 0.32599 1.18834 25.01538 0.74903 -9.68408 228.10479 0.00002 -36.26116 24.45489 21.80675 109.84429 -34.82794 20.14627 111.61322 27.40582 -35.01790 27.54659 111.30936 19.94626 -0.01054 -0.01594 0.07583 0.00039 0.03930 -0.00896 0.02483 0.01906 0.00018 1.18804 -0.02502 0.60015 0.12831 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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)|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)|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) 0 2-A -860.9361875 0.75441 0. 0.750016 5.999E-9 7.177E-6 -2.8495163,7.3442604,-4.4947442,-0.1593336,0.9178204,-2.3581405 C01 [X(C11H17B1I1N2)] -2.4665948 -1.8665879 -1.381321 -0.000002798 -0.000008584 0.000014992 0.000003794 0.000008138 0.000007646 0.000006202 0.000005383 -0.000008276 -0.000001731 0.000007771 -0.000004877 -0.000015240 0.000002483 -0.000002335 -0.000001018 -0.000002862 0.000003286 0.000000068 0.000000739 0.000000757 0.000003115 -0.000002555 -0.000001419 0.000016860 -0.000003527 -0.000021220 0.000003317 0.000004807 0.000004303 0.000004536 0.000011310 0.000001926 -0.000008203 -0.000002710 -0.000003119 -0.000003729 -0.000013794 0.000003009 0.000001880 0.000000526 0.000000329 0.000008336 0.000006797 0.000004450 -0.000030637 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AuxInfo=1/0/N:3,5,1,2,11,12,10,9,20,16,15;21,25,29,19/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHC3ICHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;s9;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;/rC:.6131,.9696,1.64;2.2144,.2219,-.1125;.8221,1.9225,.708;-.0442,1.1082,2.5027;1.7762,1.477,-.3361;2.9338,-.2878,-.7587;.3772,2.9236,.7069;2.0843,2.1241,-1.1641;1.5112,-.3047,1.2398;.6661,-1.6605,1.0175;-.8883,-3.0925,.2667;-.0024,-3.8045,1.0128;-1.7808,-3.4001,-.2685;.035,-4.8595,1.2632;.9347,-2.8969,1.4561;-.4544,-1.7851,.2899;1.7399,-3.0612,2.0608;-.9252,-1.0019,-.1826;-2.3205,.0775,-1.2837;3.089,-.7691,2.8481;-3.188,-1.0492,-1.7529;-2.6242,-1.7817,-2.3537;-3.6739,-1.5738,-.914;-4.0061,-.6774,-2.4035;-1.3322,.661,-2.2429;-.8547,-.1121,-2.8653;-1.8281,1.3705,-2.9368;-.5402,1.2188,-1.7208;-2.8078,.9327,-.1572;-1.9797,1.4818,.3165;-3.5359,1.687,-.5202;-3.3226,.3414,.6167; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 90 C1[X(C11H17BIN2)] 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 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,20,16,15;21,25,29,19/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHC3ICHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;s9;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;/rC:.6131,.9696,1.64;2.2144,.2219,-.1125;.8221,1.9225,.708;-.0442,1.1082,2.5027;1.7762,1.477,-.3361;2.9338,-.2878,-.7587;.3772,2.9236,.7069;2.0843,2.1241,-1.1641;1.5112,-.3047,1.2398;.6661,-1.6605,1.0175;-.8883,-3.0925,.2667;-.0024,-3.8045,1.0128;-1.7808,-3.4001,-.2685;.035,-4.8595,1.2632;.9347,-2.8969,1.4561;-.4544,-1.7851,.2899;1.7399,-3.0612,2.0608;-.9252,-1.0019,-.1826;-2.3205,.0775,-1.2837;3.089,-.7691,2.8481;-3.188,-1.0492,-1.7529;-2.6242,-1.7817,-2.3537;-3.6739,-1.5738,-.914;-4.0061,-.6774,-2.4035;-1.3322,.661,-2.2429;-.8547,-.1121,-2.8653;-1.8281,1.3705,-2.9368;-.5402,1.2188,-1.7208;-2.8078,.9327,-.1572;-1.9797,1.4818,.3165;-3.5359,1.687,-.5202;-3.3226,.3414,.6167; 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 12 12 12 1 12 1 1 1 11 12 12 12 1 1 14 14 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 0 1 1 1 3 0 0 0 1 1 2 2 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "31_tBuI_p.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 1 1 1 2 2 2 3 3 5 9 9 10 10 11 11 11 12 12 13 15 16 18 19 19 19 21 21 21 25 25 25 29 29 29 3 4 9 5 6 9 5 7 8 10 20 15 16 12 13 16 14 15 23 17 18 23 21 25 29 22 23 24 26 27 28 30 31 32 1.3492 1.0934 1.6095 1.3481 1.0932 1.6125 1.4829 1.0955 1.0951 1.613 2.3005 1.3392 1.3417 1.3596 1.0852 1.3777 1.085 1.3778 2.7085 1.0203 1.0288 2.9012 1.4973 1.4958 1.496 1.1024 1.1023 1.1094 1.1014 1.1095 1.1005 1.1007 1.1094 1.1015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 15 12 12 13 11 11 14 11 10 10 12 10 10 11 16 21 21 25 19 19 19 22 22 23 13 18 19 19 19 26 26 27 19 19 19 30 30 31 1 1 1 2 2 2 3 3 3 5 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 13 13 23 23 21 21 18 18 -1 -2 125.2524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 119.9812 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 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 2 2 20 20 9 9 16 16 9 9 15 15 13 13 16 16 12 16 12 12 13 13 11 11 14 14 11 10 11 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 19 22 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 16 16 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 16 16 16 16 15 15 15 15 23 18 18 23 23 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 23 23 23 5 7 5 7 2 10 20 2 10 20 3 8 3 8 1 10 20 1 10 20 2 8 2 8 15 16 15 16 15 16 12 17 12 17 11 18 11 18 14 15 14 15 23 23 10 18 10 18 10 17 10 17 18 23 23 13 21 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 18 18 18 178.955 0.4604 0.2053 -178.2893 -0.3034 -121.6505 117.4255 -178.9545 59.6984 -61.2256 -179.1641 -0.5057 -0.2123 178.4461 0.3066 122.5277 -118.1185 179.1786 -58.6002 60.7535 0.005 -178.7053 178.5575 -0.1528 -135.3248 47.4924 110.029 -67.1538 -11.6478 171.1694 -177.5573 3.8872 0.0883 -178.4672 177.5727 -2.6916 -0.1523 179.5834 -0.1372 -179.8246 179.5895 -0.0979 159.3025 -20.3869 0.16 -179.5735 179.9162 0.1828 0.0073 178.4117 -179.7126 -1.3081 18.2234 -162.058 17.6418 -17.2516 -137.2328 42.0004 164.7007 -76.612 -162.738 -40.0377 78.6496 -39.1633 80.0167 -160.6752 165.5393 -75.2808 44.0273 160.6607 -80.1053 38.997 -44.0747 75.1592 -165.7385 -41.6523 82.7838 -163.0975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00094 0.00108 0.00157 0.00193 0.00261 0.00342 0.00629 0.00756 0.00851 0.00905 0.01033 0.01087 0.01125 0.01375 0.01517 0.01624 0.01846 0.02306 0.02990 0.03576 0.03654 0.04057 0.04177 0.04496 0.04868 0.05215 0.05403 0.05491 0.05551 0.05632 0.05746 0.07093 0.07973 0.08405 0.08844 0.08923 0.09232 0.10004 0.10314 0.10569 0.10687 0.11155 0.11274 0.11782 0.12140 0.13264 0.13412 0.13792 0.14112 0.14658 0.17223 0.17498 0.18358 0.18788 0.19542 0.21653 0.22323 0.22668 0.23221 0.26449 0.30261 0.30907 0.31392 0.31450 0.31825 0.33052 0.33147 0.33895 0.34183 0.34217 0.34448 0.34648 0.34958 0.35147 0.35609 0.35786 0.35970 0.36248 0.36306 0.38490 0.39444 0.41462 0.45018 0.46208 0.47781 0.52322 0.56953 0.58279 0.61993 Angle between quadratic step and forces= 73.44 degrees. 1 2 0.00116241 0.00000088 0.00000050 0.00000003 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 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 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 2.54953 2.06624 3.04151 2.54748 2.06577 3.04727 2.80227 2.07029 2.06951 3.04815 4.34725 2.53065 2.53551 2.56924 2.05074 2.60347 2.05029 2.60375 5.11827 1.92801 1.94407 5.48247 2.82954 2.82663 2.82696 2.08332 2.08301 2.09642 2.08126 2.09658 2.07960 2.08011 2.09655 2.08160 2.15147 1.87657 2.25490 2.15303 1.87698 2.25301 1.95394 2.19353 2.13541 1.95199 2.19462 2.13633 1.76529 1.99042 1.94842 1.96860 1.93167 1.86088 2.24694 2.20220 1.83325 2.28903 1.85725 2.13690 2.28948 1.84914 2.14456 2.09580 1.94583 2.09567 2.24135 1.93931 2.16587 2.17800 1.98158 2.06618 2.06848 2.06597 1.95462 1.95520 1.93784 1.90070 1.85467 1.85540 0.94055 1.24552 1.95527 1.93389 1.94875 1.86427 1.88801 1.86945 1.94348 1.93477 1.95451 1.87070 1.89339 1.86313 2.18607 2.09407 3.12335 0.00804 0.00358 -3.11174 -0.00530 -2.12320 2.04946 -3.12335 1.04193 -1.06859 -3.12700 -0.00883 -0.00371 3.11447 0.00535 2.13851 -2.06156 3.12726 -1.02277 1.06035 0.00009 -3.11900 3.11642 -0.00267 -2.36186 0.82890 1.92037 -1.17205 -0.20329 2.98747 -3.09896 0.06784 0.00154 -3.11484 3.09923 -0.04698 -0.00266 3.13432 -0.00240 -3.13853 3.13443 -0.00171 2.78035 -0.35582 0.00279 -3.13415 3.14013 0.00319 0.00013 3.11387 -3.13658 -0.02283 0.31806 -2.82844 0.30791 -0.30110 -2.39516 0.73305 2.87457 -1.33713 -2.84031 -0.69879 1.37269 -0.68353 1.39655 -2.80431 2.88920 -1.31390 0.76842 2.80406 -1.39810 0.68063 -0.76925 1.31178 -2.89268 -0.72697 1.44485 -2.84659 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 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 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 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3.14017 0.00303 0.00010 3.11379 -3.13667 -0.02299 0.31853 -2.82805 0.30853 -0.30165 -2.39543 0.73134 2.87283 -1.33901 -2.84189 -0.70040 1.37094 -0.68449 1.39551 -2.80524 2.88817 -1.31501 0.76743 2.80410 -1.39801 0.68069 -0.76909 1.31199 -2.89250 -0.72657 1.44522 -2.84607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.004472 0.001162 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.476322e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 323 A 307 A 307 536 323 64 63 1152.3510593065 32 32 32 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 -0.0265777030 0.000000 2.488775 0.000000 1.349151 2.345990 0.000000 1.093407 3.567283 2.152735 0.000000 2.348408 1.348070 1.482896 3.392406 0.000000 3.566537 1.093157 3.390555 4.631832 2.152436 0.000000 2.178214 3.368378 1.095550 2.588090 2.266673 4.358588 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5.571738 5.573472 6.761164 5.466316 7.741099 6.718801 4.717670 7.572774 3.745535 2.155715 7.888081 3.017561 3.303002 4.020860 3.036751 1.109460 1.775058 0.000000 3.561879 3.341904 2.872306 4.253974 2.711066 3.906899 3.105142 2.831536 3.910799 4.152579 4.760104 5.744210 4.998290 6.795725 5.404446 3.615773 6.149652 2.728718 2.159465 6.164285 3.486493 3.707654 4.274278 4.009254 1.100476 1.783290 1.777758 0.000000 3.864426 5.072448 3.860637 3.839725 4.619720 5.900636 3.854240 5.134857 4.704928 4.491379 4.479564 5.628550 4.454268 6.606744 5.592466 3.622852 6.446120 2.699563 1.495963 6.833811 2.572652 3.496600 2.757736 3.012365 2.569408 3.498637 2.979612 2.769316 0.000000 2.955739 4.400155 2.863122 2.943664 3.812185 5.331932 2.790445 4.372778 4.028637 4.167156 4.702902 5.686755 4.920813 6.720639 5.381962 3.605492 6.125048 2.744011 2.156089 6.096510 3.485366 4.265589 3.704108 4.020788 2.764726 3.732280 3.258775 2.508386 1.100747 0.000000 4.732379 5.947976 4.533889 4.654609 5.319460 6.768551 4.283442 5.673864 5.704160 5.588105 5.520205 6.707658 5.387251 7.667400 6.701129 4.712490 7.552565 3.762966 2.156491 7.827402 3.021080 4.027934 3.287340 3.059132 2.979404 3.990624 2.976009 3.261111 1.109449 1.778790 0.000000 4.114781 5.586029 4.436944 3.859173 5.309905 6.436586 4.512739 5.965232 4.916391 4.480817 4.223758 5.326295 4.142428 6.224241 5.414466 3.585460 6.268340 2.861962 2.164508 6.879074 2.750708 3.717268 2.476705 3.259833 3.498724 4.291878 3.989949 3.738367 1.101535 1.787130 1.774439 0.000000 C11H17BIN2(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 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,20,16,15;21,25,29,19/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHC3ICHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;s9;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;/rC:.078,-1.4308,-1.0104;.3656,-1.2647,1.4561;-.3915,-2.5233,-.3732;.0597,-1.3163,-2.0977;-.2201,-2.4244,1.0964;.5934,-1.0025,2.4926;-.8285,-3.4052,-.8544;-.5235,-3.2262,1.7779;.6581,-.4294,.1081;-.0373,1.026,.1115;-1.608,2.6265,.1453;-.3972,3.2399,.2237;-2.6144,3.0323,.1293;-.1311,4.2898,.2881;.5406,2.2307,.2006;-1.3554,1.274,.0758;1.5576,2.3098,.2196;-2.0776,.545,.0017;-3.9369,-.3702,-.1707;2.9163,-.079,-.1563;-4.8167,.834,-.0375;-4.6674,1.3499,.9252;-4.6586,1.5542,-.8569;-5.8885,.5501,-.075;-3.7716,-1.2649,1.0165;-3.7006,-.6951,1.9564;-4.6403,-1.9472,1.1197;-2.8737,-1.8949,.9284;-3.7205,-.9494,-1.5329;-2.8221,-1.5847,-1.5602;-4.5797,-1.5837,-1.8334;-3.6189,-.1675,-2.3021; 0.6683372 0.2264294 0.1856586 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 322 322 322 322 322 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -860.936187498419 -860.936187498 1 0.7544 6.700919999277e+02 -4.238828357857e+03 1.555475688828e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572647182 LenY= 1572542412 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. 0.7544 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 9635 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.12D-14 1.01D-09 XBig12= 1.77D+02 3.89D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.12D-14 1.01D-09 XBig12= 1.61D+01 5.66D-01. 96 vectors produced by pass 2 Test12= 3.12D-14 1.01D-09 XBig12= 4.78D-01 1.45D-01. 96 vectors produced by pass 3 Test12= 3.12D-14 1.01D-09 XBig12= 8.01D-03 1.34D-02. 96 vectors produced by pass 4 Test12= 3.12D-14 1.01D-09 XBig12= 7.52D-05 8.55D-04. 96 vectors produced by pass 5 Test12= 3.12D-14 1.01D-09 XBig12= 6.56D-07 8.68D-05. 96 vectors produced by pass 6 Test12= 3.12D-14 1.01D-09 XBig12= 5.30D-09 6.85D-06. 51 vectors produced by pass 7 Test12= 3.12D-14 1.01D-09 XBig12= 4.47D-11 4.41D-07. 5 vectors produced by pass 8 Test12= 3.12D-14 1.01D-09 XBig12= 3.73D-13 4.23D-08. 3 vectors produced by pass 9 Test12= 3.12D-14 1.01D-09 XBig12= 4.38D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 731 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.03 Bohr**3. 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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 18.1465 20.6301 53.8639 57.0041 63.2395 80.6378 99.7228 110.3868 116.3332 117.1211 126.4179 152.2618 166.8715 188.2938 224.1892 305.5382 320.7467 334.8984 371.5109 388.2644 394.9162 529.7433 637.6402 665.6324 729.7649 735.1554 750.3306 753.4669 768.5778 781.8520 784.9870 792.9518 858.7623 894.2508 896.1945 920.9666 924.1839 940.5206 966.7771 986.4532 998.3813 1006.1804 1012.3232 1014.4783 1020.8437 1027.4796 1091.4437 1098.6450 1100.2296 1105.7722 1149.0573 1163.6373 1281.5870 1300.9183 1303.5620 1306.5275 1316.7049 1383.3100 1390.1026 1395.0841 1407.5484 1443.5764 1451.8172 1456.2743 1458.4963 1473.9678 1474.4530 1478.4163 1502.0227 1572.4910 1600.3803 1657.6224 1659.5800 2985.3551 2985.5638 2991.4113 3076.8117 3091.4691 3094.6348 3129.9159 3148.7458 3152.8165 3167.3544 3181.4899 3208.9303 3213.8888 3307.3638 3327.0474 3391.1143 3564.9850 4.2418 3.5359 3.1316 3.1574 3.3616 4.3745 3.4748 3.5620 2.9318 4.6744 1.3872 1.1917 2.5690 1.0730 8.5165 4.5460 2.3848 4.6005 4.4209 2.0885 2.0520 2.8367 3.4221 1.9230 3.3109 2.3855 1.6450 2.2954 1.4204 2.0421 3.4057 2.3085 1.1325 2.1686 1.4508 1.2295 1.2341 6.0010 1.2200 2.5427 1.3759 1.2827 1.5830 1.5855 2.3548 3.2422 1.3599 1.1702 1.1818 1.6925 1.8713 1.6121 3.1535 2.2274 2.2212 1.4979 1.5136 1.8927 1.4057 1.4120 1.2181 1.0421 1.1024 1.2059 1.9036 1.1127 1.1258 1.0818 5.1201 5.8110 8.2841 3.5856 5.8405 1.0504 1.0488 1.0506 1.0860 1.0849 1.0843 1.1047 1.1042 1.1037 1.0867 1.0898 1.0996 1.1027 1.0932 1.1124 1.0897 1.0846 0.0008 0.0009 0.0054 0.0060 0.0079 0.0168 0.0204 0.0256 0.0234 0.0378 0.0131 0.0163 0.0421 0.0224 0.2522 0.2500 0.1446 0.3040 0.3595 0.1855 0.1886 0.4690 0.8198 0.5020 1.0389 0.7596 0.5457 0.7678 0.4944 0.7355 1.2365 0.8552 0.4921 1.0218 0.6865 0.6144 0.6210 3.1276 0.6718 1.4578 0.8080 0.7651 0.9558 0.9614 1.4459 2.0167 0.9545 0.8322 0.8429 1.2193 1.4557 1.2861 3.0517 2.2210 2.2238 1.5065 1.5461 2.1339 1.6004 1.6192 1.4219 1.2795 1.3690 1.5068 2.3858 1.4243 1.4420 1.3931 6.8058 8.4659 12.5009 5.8047 9.4776 5.5157 5.5079 5.5390 6.0576 6.1090 6.1180 6.3764 6.4504 6.4640 6.4235 6.4994 6.6713 6.7107 7.0453 7.2548 7.3829 8.1217 0.0227 0.6272 0.1380 1.0357 0.2372 1.4119 0.3200 0.7361 0.5661 1.6821 0.3439 0.5846 0.5946 0.0636 8.0404 0.8784 17.8019 2.3269 8.0403 0.1808 0.0780 0.7500 0.2182 7.5776 26.9501 12.6532 18.4226 0.1493 41.7767 17.7095 7.9946 212.6267 48.9481 2.1179 5.0016 0.0670 0.3945 6.9197 0.1854 2.6184 0.0986 1.4470 1.5220 1.7052 3.5379 7.7342 61.4166 3.3986 6.0689 1.7835 18.9272 44.9464 36.9313 7.6617 2.7821 1.2408 11.6193 5.8870 13.6725 16.0219 11.2978 0.3268 3.6722 10.8552 11.0905 5.1703 2.7121 28.0481 8.1240 49.5319 7.5530 74.7934 0.8091 19.5772 17.3191 53.0408 16.4098 9.3285 7.7023 16.5002 5.0758 5.9979 8.9753 31.0629 21.3830 10.2766 5.1121 3.2510 770.9866 180.6798 -0.05 -0.04 0.14 0.06 0.06 0.12 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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) 0 2-A -860.9361875 0.75441 0. 0.750016 2.584E-9 7.174E-6 0.2646115 0.2826164 -860.6535711 -860.6526269 -860.7224208 -2.8495183,7.3442618,-4.4947434,-0.1593358,0.9178178,-2.3581424 C01 [X(C11H17B1I1N2)] -2.4665946 -1.8665896 -1.381319 -0.404001 -0.0616274 -0.114874 -0.2052573 -0.241213 -0.0948472 -0.1032436 -0.0402181 -0.1895859 -0.3017143 -0.1141649 -0.16851 -0.1685309 -0.2508164 -0.1053235 -0.0920437 -0.0737785 -0.2432649 -0.0163279 -0.1112133 -0.1033422 -0.0756578 0.084472 0.127865 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AuxInfo=1/0/N:3,5,1,2,11,12,10,9,20,16,15;21,25,29,19/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHC3ICHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;s9;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;/rC:.6131,.9696,1.64;2.2144,.2219,-.1125;.8221,1.9225,.708;-.0442,1.1082,2.5027;1.7762,1.477,-.3361;2.9338,-.2878,-.7587;.3772,2.9236,.7069;2.0843,2.1241,-1.1641;1.5112,-.3047,1.2398;.6661,-1.6605,1.0175;-.8883,-3.0925,.2667;-.0024,-3.8045,1.0128;-1.7808,-3.4001,-.2685;.035,-4.8595,1.2632;.9347,-2.8969,1.4561;-.4544,-1.7851,.2899;1.7399,-3.0612,2.0608;-.9252,-1.0019,-.1826;-2.3205,.0775,-1.2837;3.089,-.7691,2.8481;-3.188,-1.0492,-1.7529;-2.6242,-1.7817,-2.3537;-3.6739,-1.5738,-.914;-4.0061,-.6774,-2.4035;-1.3322,.661,-2.2429;-.8547,-.1121,-2.8653;-1.8281,1.3705,-2.9368;-.5402,1.2188,-1.7208;-2.8078,.9327,-.1572;-1.9797,1.4818,.3165;-3.5359,1.687,-.5202;-3.3226,.3414,.6167; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H17BIN2)] 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 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,20,16,15;21,25,29,19/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHC3ICHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;s9;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;/rC:.6131,.9696,1.64;2.2144,.2219,-.1125;.8221,1.9225,.708;-.0442,1.1082,2.5027;1.7762,1.477,-.3361;2.9338,-.2878,-.7587;.3772,2.9236,.7069;2.0843,2.1241,-1.1641;1.5112,-.3047,1.2398;.6661,-1.6605,1.0175;-.8883,-3.0925,.2667;-.0024,-3.8045,1.0128;-1.7808,-3.4001,-.2685;.035,-4.8595,1.2632;.9347,-2.8969,1.4561;-.4544,-1.7851,.2899;1.7399,-3.0612,2.0608;-.9252,-1.0019,-.1826;-2.3205,.0775,-1.2837;3.089,-.7691,2.8481;-3.188,-1.0492,-1.7529;-2.6242,-1.7817,-2.3537;-3.6739,-1.5738,-.914;-4.0061,-.6774,-2.4035;-1.3322,.661,-2.2429;-.8547,-.1121,-2.8653;-1.8281,1.3705,-2.9368;-.5402,1.2188,-1.7208;-2.8078,.9327,-.1572;-1.9797,1.4818,.3165;-3.5359,1.687,-.5202;-3.3226,.3414,.6167; chk=31_tBuI_p.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 12 12 12 1 12 1 1 1 11 12 12 12 1 1 14 14 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 0 1 1 1 3 0 0 0 1 1 2 2 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "31_tBuI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 818 A 722 A 722 1112 818 64 63 1152.3510593065 32 32 32 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 -0.0265777030 0.000000 2.488775 0.000000 1.349151 2.345990 0.000000 1.093407 3.567283 2.152735 0.000000 2.348408 1.348070 1.482896 3.392406 0.000000 3.566537 1.093157 3.390555 4.631832 2.152436 0.000000 2.178214 3.368378 1.095550 2.588090 2.266673 4.358588 0.000000 3.370495 2.177475 2.266888 4.359812 1.095139 2.589030 2.655965 0.000000 1.609497 1.612546 2.391239 2.451610 2.393339 2.453199 3.462963 3.465026 0.000000 2.703277 2.686514 3.599725 3.221216 3.592842 3.190901 4.603748 4.592844 1.613012 0.000000 4.543157 4.555745 5.316940 4.833030 5.323784 4.850316 6.163526 6.172206 3.804692 2.242783 0.000000 4.854297 4.732023 5.794070 5.133868 5.733872 4.911911 6.745814 6.651469 3.819814 2.245796 1.359581 0.000000 5.335460 5.394842 6.004878 5.569606 6.036799 5.670444 6.752664 6.801344 4.763746 3.266033 1.085207 2.228895 0.000000 5.869800 5.697614 6.850067 6.095612 6.763218 5.778598 7.810535 7.672224 4.788097 3.269906 2.228901 1.084966 2.788046 0.000000 3.884223 3.718190 4.878444 4.253800 4.801190 3.963532 5.895034 5.779123 2.664336 1.339161 2.185484 1.377847 3.256015 2.167598 0.000000 3.248134 3.363311 3.943381 3.665521 4.001060 3.849804 4.799761 4.882718 2.637626 1.341733 1.377699 2.192029 2.163214 3.261756 2.127429 0.000000 4.206402 3.965696 5.244941 4.556536 5.132400 4.131237 6.285553 6.116058 2.885227 2.050268 3.182325 2.164840 4.235086 2.603250 1.020259 3.095073 0.000000 3.094330 3.370366 3.521114 3.527003 3.669615 3.966547 4.230547 4.448880 2.906048 2.099073 2.138631 3.183599 2.547712 4.230104 3.120268 1.028755 4.046790 0.000000 4.236701 4.685916 4.152928 4.536613 4.431680 5.293069 4.397829 4.858567 4.603884 4.151593 3.808384 5.071262 3.662748 6.034034 5.191403 3.070494 6.125701 2.079515 0.000000 3.257758 3.242237 4.118720 3.668880 4.111892 3.642150 5.057198 5.047593 2.300464 3.164912 5.280213 4.705207 6.352214 5.345126 3.332599 4.486918 2.773714 5.035241 6.859440 0.000000 5.480394 5.787209 5.564819 5.713806 5.747345 6.248504 5.877452 6.181718 5.620673 4.785613 3.679996 5.038732 3.116159 5.831233 5.541544 3.490994 6.548014 2.754642 1.497326 7.787704 0.000000 5.830844 5.696418 5.913691 6.212287 5.835530 5.972167 6.365213 6.232231 5.674123 4.712248 3.405587 4.722192 2.771043 5.443048 5.331484 3.420047 6.338034 2.864997 2.166480 7.792641 1.102443 0.000000 5.600805 6.207878 5.921823 5.660492 6.272502 6.733384 6.266199 6.847889 5.756157 4.751077 3.385250 4.708314 2.708473 5.412197 5.348565 3.443685 6.353774 2.901200 2.166772 7.780568 1.102283 1.793808 0.000000 6.356000 6.689629 6.304921 6.554069 6.507718 7.142694 6.469599 6.817450 6.622076 5.873497 4.762638 6.121994 4.113732 6.874928 6.650877 4.592991 7.656910 3.811712 2.159843 8.827684 1.109379 1.769519 1.769874 0.000000 4.353850 4.160470 3.865265 4.937592 3.736840 4.615304 4.091862 3.870032 4.598494 4.473503 4.536875 5.684046 4.537812 6.681159 5.610741 3.628871 6.466383 2.678709 1.495787 6.892804 2.570740 2.765510 3.499084 2.994455 0.000000 4.860191 4.136236 4.440663 5.564277 3.980400 4.338257 4.847056 4.066005 4.741896 4.448119 4.323494 5.422133 4.290886 6.354045 5.443500 3.593609 6.300411 2.827235 2.164747 6.973318 2.749531 2.486051 3.727180 3.234825 1.101354 0.000000 5.202614 5.063395 4.540172 5.730588 4.445944 5.492663 4.533512 4.360936 5.603661 5.571738 5.573472 6.761164 5.466316 7.741099 6.718801 4.717670 7.572774 3.745535 2.155715 7.888081 3.017561 3.303002 4.020860 3.036751 1.109460 1.775058 0.000000 3.561879 3.341904 2.872306 4.253974 2.711066 3.906899 3.105142 2.831536 3.910799 4.152579 4.760104 5.744210 4.998290 6.795725 5.404446 3.615773 6.149652 2.728718 2.159465 6.164285 3.486493 3.707654 4.274278 4.009254 1.100476 1.783290 1.777758 0.000000 3.864426 5.072448 3.860637 3.839725 4.619720 5.900636 3.854240 5.134857 4.704928 4.491379 4.479564 5.628550 4.454268 6.606744 5.592466 3.622852 6.446120 2.699563 1.495963 6.833811 2.572652 3.496600 2.757736 3.012365 2.569408 3.498637 2.979612 2.769316 0.000000 2.955739 4.400155 2.863122 2.943664 3.812185 5.331932 2.790445 4.372778 4.028637 4.167156 4.702902 5.686755 4.920813 6.720639 5.381962 3.605492 6.125048 2.744011 2.156089 6.096510 3.485366 4.265589 3.704108 4.020788 2.764726 3.732280 3.258775 2.508386 1.100747 0.000000 4.732379 5.947976 4.533889 4.654609 5.319460 6.768551 4.283442 5.673864 5.704160 5.588105 5.520205 6.707658 5.387251 7.667400 6.701129 4.712490 7.552565 3.762966 2.156491 7.827402 3.021080 4.027934 3.287340 3.059132 2.979404 3.990624 2.976009 3.261111 1.109449 1.778790 0.000000 4.114781 5.586029 4.436944 3.859173 5.309905 6.436586 4.512739 5.965232 4.916391 4.480817 4.223758 5.326295 4.142428 6.224241 5.414466 3.585460 6.268340 2.861962 2.164508 6.879074 2.750708 3.717268 2.476705 3.259833 3.498724 4.291878 3.989949 3.738367 1.101535 1.787130 1.774439 0.000000 C11H17BIN2(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 0 297.84656999999993 AuxInfo=1/0/N:3,5,1,2,11,12,10,9,20,16,15;21,25,29,19/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:32nC3C3C3HC3HHHB4C3C3C3HHNNHHC3ICHHHCHHHCHHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;s9;;s11;s11;s12;s10s12;s10s11;s15;s16;;s9;s19;s21;s21;s21;s19;s25;s25;s25;s19;s29;s29;s29;/rC:.078,-1.4308,-1.0104;.3656,-1.2647,1.4561;-.3915,-2.5233,-.3732;.0597,-1.3163,-2.0977;-.2201,-2.4244,1.0964;.5934,-1.0025,2.4926;-.8285,-3.4052,-.8544;-.5235,-3.2262,1.7779;.6581,-.4294,.1081;-.0373,1.026,.1115;-1.608,2.6265,.1453;-.3972,3.2399,.2237;-2.6144,3.0323,.1293;-.1311,4.2898,.2881;.5406,2.2307,.2006;-1.3554,1.274,.0758;1.5576,2.3098,.2196;-2.0776,.545,.0017;-3.9369,-.3702,-.1707;2.9163,-.079,-.1563;-4.8167,.834,-.0375;-4.6674,1.3499,.9252;-4.6586,1.5542,-.8569;-5.8885,.5501,-.075;-3.7716,-1.2649,1.0165;-3.7006,-.6951,1.9564;-4.6403,-1.9472,1.1197;-2.8737,-1.8949,.9284;-3.7205,-.9494,-1.5329;-2.8221,-1.5847,-1.5602;-4.5797,-1.5837,-1.8334;-3.6189,-.1675,-2.3021; 0.6683372 0.2264294 0.1856586 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 810 810 810 810 810 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -861.257204705998 -861.399842556836 -0.142637850838 -861.547799283776 -0.147956726940 -861.548057868805 -0.000258585028 -861.548099477887 -0.000041609083 -861.548105263119 -0.000005785232 -861.548105670147 -0.000000407028 -861.548105761981 -0.000000091834 -861.548105770774 -0.000000008793 -861.548105772022 -0.000000001247 -861.548105772296 -0.000000000274 -861.548105772328 -0.000000000032 -861.548105772 12 0.7546 6.739951364915e+02 -4.243875478560e+03 1.556007754693e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571508140 LenY= 1570838198 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. 0.7546 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 C C C H C H H H B C C C H H N N H H C I C H H H C H H H C H H H 13 13 13 1 13 1 1 1 11 13 13 13 1 1 14 14 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 -0.00005 -0.00007 0.00017 -0.00000 0.00010 -0.00001 0.00001 0.00001 -0.00004 0.00275 0.00009 0.00130 0.00007 0.00009 0.00310 0.06286 0.00020 -0.00243 0.08810 -0.00000 -0.02208 0.00583 0.00519 0.02650 -0.02079 0.00482 0.02702 0.00662 -0.02099 0.00665 0.02693 0.00477 -0.05721 -0.07959 0.19537 -0.00005 0.11526 -0.02347 0.05525 0.04118 -0.06140 3.09403 0.10344 1.46169 0.30345 0.39876 1.00252 20.31011 0.87781 -10.86122 99.03662 -0.00007 -24.82716 26.06228 23.18933 118.44145 -23.37614 21.54659 120.78478 29.57775 -23.59198 29.71177 120.35570 21.33063 -0.02041 -0.02840 0.06971 -0.00002 0.04113 -0.00837 0.01971 0.01469 -0.02191 1.10403 0.03691 0.52157 0.10828 0.14229 0.35772 7.24715 0.31323 -3.87555 35.33873 -0.00003 -8.85895 9.29967 8.27453 42.26286 -8.34119 7.68836 43.09901 10.55408 -8.41820 10.60190 42.94591 7.61130 -0.01908 -0.02655 0.06517 -0.00002 0.03845 -0.00783 0.01843 0.01374 -0.02048 1.03206 0.03450 0.48757 0.10122 0.13301 0.33441 6.77472 0.29281 -3.62291 33.03506 -0.00002 -8.28145 8.69344 7.73513 39.50782 -7.79744 7.18717 40.28947 9.86607 -7.86944 9.91078 40.14634 7.11513 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 0.003399 0.002636 0.001761 0.001897 0.001287 0.001115 0.000628 0.000542 0.003223 0.009278 -0.000819 0.000857 -0.002191 0.000058 0.002325 0.027064 0.001261 0.043099 0.683536 0.000990 0.011959 -0.003567 -0.003630 0.009428 -0.005888 -0.007364 -0.004082 -0.004426 -0.006258 -0.003845 -0.004340 -0.007260 -0.001587 -0.001439 0.000052 -0.001267 -0.000215 -0.000945 0.000856 0.000161 -0.001360 -0.002517 0.005667 0.001295 0.005632 0.000785 0.000624 0.011010 -0.000367 -0.007982 -0.167683 -0.000440 0.001011 0.006493 0.010166 -0.000985 0.002647 -0.008313 0.003248 0.006674 -0.004979 0.001615 -0.001336 -0.009366 -0.001812 -0.001197 -0.001812 -0.000630 -0.001072 -0.000170 -0.001484 -0.000703 -0.001863 -0.006761 -0.004849 -0.002151 -0.003441 -0.000842 -0.002949 -0.038073 -0.000894 -0.035117 -0.515853 -0.000550 -0.012970 -0.002926 -0.006536 -0.008443 0.003241 0.015677 0.000834 -0.002248 0.011237 0.002230 0.005676 0.016627 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 -0.001730 -0.001201 -0.002414 -0.000986 -0.001684 -0.000409 -0.002283 -0.001513 -0.000648 0.000765 0.003511 0.002466 0.001997 0.001085 0.003513 0.066360 0.000865 0.045093 0.656946 0.000090 -0.014786 -0.007658 -0.008654 -0.007321 0.006841 0.000023 0.005359 -0.007750 0.004975 -0.006458 0.004300 0.000215 -0.000971 0.001253 -0.000184 -0.001792 0.001126 0.001350 -0.000482 0.001006 0.000260 0.000490 0.000421 0.000324 0.000199 0.000106 0.000205 0.006554 0.000135 0.007633 0.104412 -0.000015 -0.001163 -0.006109 0.004253 -0.000787 -0.004319 0.000572 -0.002347 0.006095 0.005293 -0.008065 0.003223 -0.001464 0.000443 -0.000315 0.000184 0.000614 -0.000755 -0.000291 0.000526 -0.000898 0.000033 0.000241 0.000716 0.000329 0.000716 0.000144 0.000112 0.005565 0.000060 0.004420 0.056758 -0.000007 0.001521 0.009568 -0.006598 0.000767 -0.015829 -0.005203 -0.009323 -0.009700 0.013936 0.010482 0.008954 -0.001067 0.1675 0.8363 -0.5221 0.3022 0.4605 0.8346 0.9384 -0.2976 -0.1756 -0.0022 -0.0019 0.0041 -0.297 -0.257 0.554 -0.106 -0.092 0.198 -0.099 -0.086 0.185 1 C 13 0.2921 0.9491 -0.1176 -0.2307 0.1892 0.9544 0.9281 -0.2517 0.2743 -0.0018 -0.0016 0.0033 -0.238 -0.21 0.447 -0.085 -0.075 0.16 -0.079 -0.07 0.149 2 C 13 -0.0979 -0.2198 0.9706 0.5706 0.7867 0.2357 0.8154 -0.5769 -0.0484 -0.0018 -0.0016 0.0035 -0.246 -0.221 0.467 -0.088 -0.079 0.167 -0.082 -0.074 0.156 3 C 13 -0.1508 0.709 -0.6889 0.4942 0.6576 0.5686 0.8562 -0.2547 -0.4495 -0.0017 -0.0015 0.0031 -0.882 -0.788 1.671 -0.315 -0.281 0.596 -0.294 -0.263 0.557 4 H 1 -0.2293 0.2449 0.942 0.566 0.8209 -0.0756 0.7919 -0.5158 0.3268 -0.0015 -0.0013 0.0028 -0.207 -0.175 0.382 -0.074 -0.063 0.136 -0.069 -0.058 0.127 5 C 13 -0.2511 0.7375 0.6269 0.4928 0.6548 -0.573 0.8331 -0.165 0.5279 -0.0011 -0.001 0.0021 -0.562 -0.533 1.095 -0.201 -0.19 0.391 -0.187 -0.178 0.365 6 H 1 -0.0704 -0.2713 0.9599 0.729 0.6429 0.2351 -0.6809 0.7163 0.1526 -0.0016 -0.0015 0.0031 -0.852 -0.822 1.674 -0.304 -0.293 0.597 -0.284 -0.274 0.558 7 H 1 -0.2489 0.3105 0.9174 0.6807 0.7299 -0.0624 0.689 -0.6089 0.3931 -0.0013 -0.0012 0.0025 -0.683 -0.626 1.309 -0.244 -0.223 0.467 -0.228 -0.209 0.436 8 H 1 -0.0689 -0.1475 0.9867 0.1274 0.9796 0.1553 0.9895 -0.1364 0.0487 -0.0019 -0.0014 0.0033 -0.323 -0.246 0.569 -0.115 -0.088 0.203 -0.108 -0.082 0.19 9 B 11 -0.028 -0.0513 0.9983 -0.0665 0.9966 0.0493 0.9974 0.065 0.0313 -0.0068 -0.0026 0.0093 -0.911 -0.343 1.254 -0.325 -0.122 0.447 -0.304 -0.114 0.418 10 C 13 -0.0624 -0.0468 0.997 0.9141 -0.4036 0.0383 0.4006 0.9137 0.068 -0.0049 -0.0024 0.0073 -0.659 -0.316 0.974 -0.235 -0.113 0.348 -0.22 -0.105 0.325 11 C 13 -0.0697 -0.0448 0.9966 0.7362 -0.6764 0.0211 0.6731 0.7352 0.0801 -0.0022 -0.0014 0.0036 -0.294 -0.188 0.482 -0.105 -0.067 0.172 -0.098 -0.063 0.161 12 C 13 -0.0492 -0.0674 0.9965 0.9712 -0.2363 0.0319 0.2333 0.9693 0.077 -0.0035 -0.0027 0.0062 -1.867 -1.425 3.292 -0.666 -0.508 1.175 -0.623 -0.475 1.098 13 H 1 -0.0523 -0.0531 0.9972 0.8111 -0.5848 0.0114 0.5826 0.8094 0.0737 -9.0E-4 -7.0E-4 0.0016 -0.456 -0.386 0.842 -0.163 -0.138 0.301 -0.152 -0.129 0.281 14 H 1 -0.052 0.0198 0.9985 -0.6164 0.786 -0.0476 0.7857 0.618 0.0286 -0.003 -0.0021 0.0051 -0.114 -0.082 0.197 -0.041 -0.029 0.07 -0.038 -0.028 0.066 15 N 14 -0.6641 0.7474 0.0198 -0.0383 -0.0605 0.9974 0.7466 0.6616 0.0689 -0.0478 -0.0387 0.0865 -1.844 -1.491 3.335 -0.658 -0.532 1.19 -0.615 -0.497 1.112 16 N 14 -0.0492 -0.0324 0.9983 -0.3973 0.9177 0.0102 0.9164 0.3961 0.0581 -9.0E-4 -7.0E-4 0.0016 -0.481 -0.395 0.877 -0.172 -0.141 0.313 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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)|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) GINC-NODO01 NSF 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-861.5481058 S2=0.754625 S2-1=0. S2A=0.750017 RMSD=7.445e-09 Dipole=-2.453492,-1.7562554,-1.3928479 Quadrupole=-2.8825591,7.5360354,-4.6534763,0.0213397,0.7450508,-2.2320315 PG=C01 [X(C11H17B1I1N2)] 0 0.6131053234 0.9695727455 1.6399540798 0 2.2143590286 0.221867629 -0.112451488 0 0.8220887702 1.9224791638 0.7080184236 0 -0.0441604287 1.1082171715 2.5026927617 0 1.7762197161 1.4769837192 -0.3360827193 0 2.9337652076 -0.2877887083 -0.758747294 0 0.3772418861 2.9236480486 0.7069091759 0 2.0843395592 2.124106555 -1.1641064429 0 1.5111568529 -0.3047268984 1.2397729747 0 0.666053516 -1.660524174 1.017464435 0 -0.8882560326 -3.092475211 0.2666544513 0 -0.0024053948 -3.8045249693 1.0127877239 0 -1.7807950193 -3.4001077286 -0.2685195721 0 0.0349745724 -4.8595270517 1.2632360779 0 0.9347202237 -2.8969452382 1.4561363292 0 -0.4543705801 -1.7850892461 0.2898781178 0 1.7398880527 -3.0611887585 2.0608317798 0 -0.9252030058 -1.0018952506 -0.1826266948 0 -2.3205251018 0.0775138718 -1.2836874181 0 3.0890322751 -0.7691399417 2.8481143556 0 -3.1879897579 -1.049150484 -1.7528548899 0 -2.62423107 -1.7816553923 -2.3536825054 0 -3.6738561959 -1.5737567124 -0.9139562884 0 -4.0060517326 -0.6774417231 -2.4034930384 0 -1.3321647747 0.6609539321 -2.2429171026 0 -0.8546604928 -0.1121212023 -2.8652716554 0 -1.8281108203 1.3704801347 -2.9368273966 0 -0.5401905592 1.2188365506 -1.7208139037 0 -2.8078351891 0.9327079141 -0.1571542883 0 -1.9796881611 1.4817541782 0.3165181154 0 -3.5359019924 1.6870044702 -0.5202407865 0 -3.3225916748 0.3414206061 0.616657683