Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 65 66 327 (5D, 7F) def2SVP 102 102 C1[X(C11H21BIN2)] C1[X(C11H21BIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 297.84656999999993 0 2 AuxInfo=1/0/N:28,32,3,5,2,1,4,9,13,36,12;15,19,23,14/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:36nC3C3C3C3C3HHHB4HHNIC3CHHHCHHHCHHHHCHHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s9;;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;;s28;s28;s28;;s32;s32;s32;s4s28s32;/rC:1.9884,-.9059,1.0892;1.9113,-1.1193,-1.2144;3.0109,-.2904,-1.3619;3.6307,.2599,-.2363;3.0881,-.0721,1.0121;1.5265,-1.1827,2.0375;3.3813,-.0734,-2.3651;3.516,.3185,1.9365;.1121,-2.3303,.1201;.061,-3.0544,-.8517;.1445,-2.8848,1.1984;1.4101,-1.4199,-.0083;-1.6482,-.8927,.0736;-4.2841,1.5049,-.0508;-4.6329,1.4236,1.399;-3.7814,1.7095,2.0372;-5.473,2.1015,1.6618;-4.9438,.4059,1.6842;-3.4349,2.6363,-.5294;-2.6347,2.8741,.19;-2.9638,2.4064,-1.4986;-4.0253,3.5668,-.6721;-5.1135,.7538,-1.0398;-4.5732,.5995,-1.9875;-5.409,-.2346,-.6532;-6.0514,1.2947,-1.2893;1.3913,-1.5617,-2.0649;4.7029,2.0783,-1.5955;5.6104,2.6884,-1.7148;4.5644,1.4866,-2.5121;3.8479,2.7663,-1.5043;5.0405,1.9927,.9191;5.1426,1.3405,1.7988;5.9537,2.6003,.8358;4.1997,2.68,1.1017;4.8278,1.1774,-.3613; /usr/local/CompChem/Gaussian/g16/g16 Output=102_tBuI_p.log chk=102_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 33 34 35 36 12 12 12 12 12 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 1 12 1 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 0 0 0 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 4 4 5 9 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 28 28 32 32 32 32 5 6 12 3 12 27 4 7 5 36 8 10 11 12 13 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 31 36 33 34 35 36 1.3822 1.0906 1.3428 1.385 1.3402 1.0907 1.3978 1.0912 1.4011 1.5135 1.0911 1.213 1.213 1.5906 2.2732 3.5654 1.4934 1.4935 1.4934 1.1018 1.1111 1.1017 1.1019 1.1019 1.1112 1.1018 1.1016 1.1111 1.1 1.0997 1.1013 1.5331 1.0998 1.1 1.1013 1.5327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 10 10 10 11 11 12 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 29 29 29 30 30 31 33 33 33 34 34 35 4 4 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 6 12 12 12 27 27 4 7 7 5 36 36 4 8 8 11 12 13 12 13 13 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 122.5877 121.8682 115.5414 121.8017 122.5681 115.6278 120.1283 119.1032 120.7683 116.902 121.5255 121.5718 120.0509 118.735 121.2139 116.1321 108.1456 109.1784 108.1564 109.1436 105.5624 119.2488 120.3031 120.4079 95.8648 95.7537 95.4816 119.0201 119.0704 118.9868 111.5728 111.9014 111.5609 106.8001 107.9329 106.7972 111.5397 111.5237 111.9287 107.9835 106.7989 106.7947 111.5743 111.5779 111.8796 107.9239 106.8021 106.8076 108.1758 107.6345 110.2425 107.9032 111.4132 111.3283 108.1202 107.9567 111.4468 107.5597 110.2287 111.3799 110.9917 111.2996 111.793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 9 9 13 13 14 14 31 31 -1 -2 176.8411 estimate D2E/DX2|estimate D2E/DX2 179.9501 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 12 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 36 36 3 3 5 5 10 10 11 11 13 13 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 29 29 30 30 31 31 33 33 34 34 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 28 28 28 28 28 28 32 32 32 32 32 32 5 5 5 5 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 36 36 36 36 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 4 8 4 8 2 9 2 9 4 7 4 7 1 9 1 9 5 36 5 36 1 8 1 8 28 32 28 32 1 2 1 2 1 2 15 19 23 15 19 23 15 19 23 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 4 32 4 32 4 32 4 28 4 28 4 28 -179.339 0.4844 0.0406 179.8639 0.0626 -177.641 179.4833 1.7796 -0.0425 -179.8825 179.3644 -0.4756 -0.0617 177.6394 -179.5074 -1.8062 0.14 -179.555 179.9773 0.2823 -0.139 -179.9579 179.5558 -0.2631 36.4223 161.6195 -143.2584 -18.0612 -155.1273 27.1959 -28.5965 153.7267 88.1206 -89.5562 138.2306 -101.862 17.9716 9.1095 129.0169 -111.1495 -106.4638 13.4435 133.2771 60.5657 -179.8348 -60.2472 -39.3521 80.2474 -160.165 160.1775 -80.2229 39.3647 -60.8094 60.0193 179.5967 39.1728 160.0015 -80.4211 -160.3404 -39.5117 80.0657 -60.0699 60.7443 -179.658 -159.9039 -39.0897 80.508 39.6192 160.4334 -79.9689 -175.9789 59.1015 -55.8639 179.2164 64.6402 -60.2794 56.001 -179.2505 176.0588 -59.1927 -64.6298 60.1187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 343 A 327 A 564 343 1110.2905652441 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 15 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00149 0.00229 0.00230 0.00259 0.00298 0.00699 0.00838 0.00852 0.00854 0.01318 0.01488 0.01862 0.01941 0.02158 0.02208 0.02259 0.02314 0.02354 0.02392 0.02425 0.02955 0.05311 0.05725 0.05728 0.05730 0.05733 0.05733 0.05734 0.06201 0.06825 0.06899 0.07113 0.07288 0.07937 0.08133 0.08208 0.09378 0.11747 0.13106 0.13296 0.15083 0.15814 0.15932 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16109 0.16142 0.16179 0.16272 0.16954 0.21754 0.22025 0.22968 0.23232 0.23727 0.23740 0.24012 0.24605 0.24690 0.25392 0.28948 0.32478 0.32484 0.32486 0.33071 0.33082 0.33083 0.33352 0.33469 0.33472 0.33480 0.33485 0.33498 0.33504 0.33536 0.33679 0.33706 0.33811 0.34492 0.34535 0.34735 0.34741 0.34901 0.36917 0.40860 0.42172 0.45870 0.48404 0.51224 0.54303 0.56555 0.57941 -4.48612654e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.59970 2.06121 2.53984 2.59968 2.53985 2.06121 2.68042 2.05550 2.68043 2.56161 2.05550 2.29396 2.29395 2.98848 4.31547 6.78248 2.82175 2.82197 2.82173 2.08221 2.09987 2.08182 2.08231 2.08232 2.10004 2.08209 2.08178 2.09984 2.07023 2.08364 2.08373 2.73933 2.08363 2.07023 2.08373 2.73931 2.12225 2.14595 2.01494 2.14597 2.12223 2.01494 2.09412 2.06239 2.12667 2.02336 2.12990 2.12992 2.09413 2.06242 2.12663 2.02421 1.89489 1.89545 1.89492 1.89553 1.85130 2.06283 2.10955 2.10949 1.66912 1.66825 1.66365 2.07825 2.07933 2.07786 1.94669 1.95418 1.94656 1.86447 1.88298 1.86437 1.94614 1.94586 1.95459 1.88390 1.86445 1.86437 1.94680 1.94679 1.95385 1.88294 1.86441 1.86445 1.88158 1.88240 1.90788 1.89097 1.94911 1.94949 1.88156 1.89097 1.94913 1.88240 1.90787 1.94950 2.09505 2.09506 2.09293 3.08263 3.15741 -3.12769 0.00835 0.00410 3.14013 -0.00185 -3.08870 3.13050 0.04365 -0.00405 -3.14011 3.12772 -0.00834 0.00182 3.08867 -3.13051 -0.04365 0.00589 -3.13494 -3.14144 0.00091 -0.00592 3.14145 3.13492 -0.00090 0.00855 3.13224 -3.13224 -0.00855 -2.70589 0.49191 -0.49116 2.70664 1.54312 -1.54226 2.39904 -1.79209 0.29989 0.16050 2.25255 -1.93864 -1.86247 0.22958 2.32157 1.05356 -3.14130 -1.05319 -0.68474 1.40358 -2.79148 2.78672 -1.40814 0.67997 -1.06093 1.04612 3.13404 0.67787 2.78492 -1.41035 -2.79331 -0.68626 1.40166 -1.04935 1.05757 -3.13746 -2.78568 -0.67876 1.40939 0.68570 2.79262 -1.40241 3.13793 0.01422 -1.06467 2.09481 1.05609 -2.06762 1.06502 -2.09446 -3.13760 -0.01390 -1.05576 2.06794 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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2.10956 2.10948 1.66912 1.66826 1.66369 2.07824 2.07934 2.07786 1.94668 1.95417 1.94656 1.86447 1.88298 1.86437 1.94614 1.94586 1.95458 1.88390 1.86446 1.86438 1.94680 1.94680 1.95385 1.88294 1.86441 1.86444 1.88159 1.88239 1.90788 1.89098 1.94912 1.94947 1.88156 1.89098 1.94910 1.88239 1.90788 1.94952 2.09508 2.09507 2.09290 3.08255 3.15737 -3.12767 0.00838 0.00411 3.14016 -0.00180 -3.08862 3.13054 0.04371 -0.00408 -3.14017 3.12770 -0.00840 0.00178 3.08861 -3.13056 -0.04372 0.00598 -3.13488 -3.14132 0.00101 -0.00600 3.14136 3.13486 -0.00097 0.00866 3.13241 -3.13215 -0.00841 -2.70587 0.49195 -0.49112 2.70670 1.54315 -1.54221 2.39866 -1.79248 0.29950 0.16008 2.25212 -1.93908 -1.86289 0.22916 2.32114 1.05343 -3.14143 -1.05331 -0.68487 1.40345 -2.79161 2.78664 -1.40822 0.67990 -1.06095 1.04610 3.13402 0.67785 2.78490 -1.41037 -2.79338 -0.68632 1.40159 -1.04937 1.05756 -3.13748 -2.78572 -0.67879 1.40935 0.68571 2.79264 -1.40240 3.13757 0.01381 -1.06501 2.09441 1.05576 -2.06801 1.06479 -2.09463 -3.13784 -0.01408 -1.05600 2.06777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.001393 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.512041e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 4 4 5 9 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 28 28 32 32 32 32 5 6 12 3 12 27 4 7 5 36 8 10 11 12 13 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 31 36 33 34 35 36 1.3757 1.0907 1.344 1.3757 1.344 1.0907 1.4184 1.0877 1.4184 1.3555 1.0877 1.2139 1.2139 1.5814 2.2836 3.5891 1.4932 1.4933 1.4932 1.1019 1.1112 1.1017 1.1019 1.1019 1.1113 1.1018 1.1016 1.1112 1.0955 1.1026 1.1027 1.4496 1.1026 1.0955 1.1027 1.4496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 10 10 10 11 11 12 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 29 29 29 30 30 31 33 33 33 34 34 35 4 4 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 6 12 12 12 27 27 4 7 7 5 36 36 4 8 8 11 12 13 12 13 13 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 121.596 122.9541 115.4477 122.9551 121.5949 115.4478 119.9841 118.1661 121.849 115.9299 122.0345 122.0355 119.9845 118.168 121.8467 115.9788 108.5693 108.6013 108.571 108.6059 106.0718 118.1913 120.8681 120.865 95.6335 95.5839 95.32 119.0752 119.1371 119.0528 111.5369 111.9661 111.5297 106.826 107.887 106.8206 111.5058 111.4896 111.9895 107.9395 106.8253 106.8208 111.5432 111.5431 111.9475 107.8844 106.823 106.825 107.8066 107.8536 109.3133 108.3449 111.6759 111.6975 107.8054 108.3447 111.6769 107.8534 109.313 111.6982 120.0377 120.0383 119.916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 9 13 14 31 -1 176.6218 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 12 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 36 36 3 3 5 5 10 10 11 11 13 13 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 29 29 30 30 31 31 33 33 34 34 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 28 28 28 28 28 28 32 32 32 32 32 5 5 5 5 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 36 36 36 36 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 4 8 4 8 2 9 2 9 4 7 4 7 1 9 1 9 5 36 5 36 1 8 1 8 28 32 28 32 1 2 1 2 1 2 15 19 23 15 19 23 15 19 23 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 4 32 4 32 4 32 4 28 4 28 4 -179.2032 0.4782 0.235 179.9164 -0.1058 -176.9693 179.3643 2.5008 -0.2321 -179.9152 179.2051 -0.478 0.1043 176.9679 -179.3648 -2.5012 0.3376 -179.6189 -179.9912 0.0522 -0.339 179.9917 179.6175 -0.0518 0.49 179.4639 -179.4638 -0.49 -155.036 28.1846 -28.1413 155.0793 88.4144 -88.365 137.4546 -102.6795 17.1825 9.1959 129.0619 -111.0762 -106.7119 13.1541 133.0161 60.3644 -179.9834 -60.3432 -39.2327 80.4194 -159.9403 159.6673 -80.6806 38.9597 -60.7871 59.9383 179.5672 38.8388 159.5642 -80.8069 -160.0451 -39.3197 80.3092 -60.1235 60.5944 -179.7633 -159.608 -38.8901 80.7521 39.2877 160.0056 -80.3521 179.79 0.8149 -61.0014 120.0235 60.5095 -118.4656 61.0212 -120.0037 -179.7712 -0.7961 -60.4907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0238056723 0 0 0 0 0 0 0 0 0 0 0 0 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 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AuxInfo=1/0/N:28,32,3,5,2,1,4,9,13,36,12;15,19,23,14/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:36nC3C3C3C3C3HHHB4HHNIC3CHHHCHHHCHHHHCHHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s9;;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;;s28;s28;s28;;s32;s32;s32;s4s28s32;/rC:1.9539,-.758,1.074;1.8765,-.905,-1.2264;2.9299,-.0314,-1.367;3.5451,.528,-.2179;3.0106,.1219,1.0316;1.5141,-1.0778,2.0196;3.2631,.2135,-2.3731;3.4093,.4912,1.9738;.1278,-2.2248,.0729;.097,-2.9328,-.9127;.1655,-2.801,1.1407;1.3861,-1.2725,-.0302;-1.7024,-.8592,.0462;-4.4438,1.4565,-.02;-4.7884,1.317,1.4262;-3.9465,1.6121,2.0729;-5.652,1.9556,1.7111;-5.0617,.2801,1.6785;-3.6325,2.6294,-.4629;-2.8435,2.8734,.2666;-3.1495,2.442,-1.4354;-4.2534,3.5432,-.583;-5.2389,.7007,-1.0331;-4.6891,.5948,-1.982;-5.4942,-.3095,-.6753;-6.1977,1.2091,-1.2719;1.3759,-1.3406,-2.0921;5.0852,1.7929,-1.6086;5.9128,2.4986,-1.4772;5.4663,.9284,-2.177;4.3091,2.2909,-2.2133;5.1694,1.9529,.8945;5.5917,1.166,1.5413;5.9831,2.6328,.6193;4.4334,2.5267,1.4817;4.5804,1.3984,-.3083; 0.000000 2.306421 0.000000 2.727490 1.375694 0.000000 2.419689 2.419670 1.418416 0.000000 1.375703 2.727473 2.404856 1.418422 0.000000 1.090747 3.270724 3.816850 3.421960 2.157461 0.000000 3.813167 2.118569 1.087721 2.196202 3.415256 4.901186 0.000000 2.118600 3.813156 3.415245 2.196186 1.087725 2.460837 4.358180 0.000000 2.547229 2.547193 3.838776 4.397805 3.838803 2.650873 4.664551 4.664622 0.000000 3.482062 2.716106 4.080439 4.934520 4.647593 3.747979 4.696380 5.570202 1.213912 0.000000 2.716021 3.482178 4.647704 4.934567 4.080402 2.358147 5.570322 4.696334 1.213907 2.058669 0.000000 1.344026 1.344030 2.389678 2.817496 2.389672 2.063002 3.349629 3.349643 1.581437 2.279738 2.279758 0.000000 3.799320 3.798710 4.913297 5.434207 4.913805 3.779957 5.626672 5.627503 2.283648 2.908120 2.908189 3.116984 0.000000 6.857876 6.854025 7.641914 8.045117 7.645542 6.788183 8.153357 8.159536 5.870204 6.378184 6.381143 6.437004 3.589131 0.000000 7.063133 7.509623 8.318170 8.530731 7.899878 6.768283 8.970963 8.257390 6.208433 6.884660 6.448360 6.852117 4.020412 1.493205 0.000000 6.436529 7.150379 7.862452 7.908681 7.190657 6.087430 8.584879 7.441368 5.943135 6.776361 6.103521 6.417193 3.905173 2.156788 1.101858 0.000000 8.100537 8.572651 9.331221 9.505078 8.880571 7.787853 9.959617 9.182648 7.318832 7.989490 7.536223 7.936506 5.127810 2.169275 1.111205 1.776994 0.000000 7.117672 7.614569 8.557901 8.816775 8.099704 6.723257 9.258594 8.478805 5.981896 6.606751 6.091507 6.848707 3.904780 2.156540 1.101651 1.781399 1.776766 0.000000 6.711500 6.589696 7.138793 7.482970 7.256172 6.811350 7.552125 7.752216 6.163604 6.711916 6.818069 6.371719 4.019316 1.493322 2.574273 2.750227 3.042785 3.485306 0.000000 6.070739 6.227656 6.666218 6.822799 6.513572 6.137964 7.164719 6.905604 5.904042 6.614339 6.482106 5.930132 3.909361 2.156546 2.747647 2.463814 3.288870 3.693140 1.101911 0.000000 6.525438 6.042060 6.563611 7.068503 7.029613 6.787906 6.853195 7.645000 5.898681 6.300929 6.716760 6.028584 3.897092 2.156349 3.484287 3.692177 4.049661 4.245818 1.101915 1.782249 0.000000 7.731492 7.601050 8.061749 8.369101 8.190091 7.835296 8.413596 8.635319 7.272876 7.808565 7.921317 7.436448 5.126874 2.169738 3.046118 3.298064 3.120813 4.051637 1.111296 1.777101 1.777052 0.000000 7.635698 7.296923 8.208352 8.823502 8.523623 7.621409 8.620734 9.158450 6.211545 6.456726 6.796711 6.985029 4.013142 1.493197 2.574983 3.485355 3.045606 2.749692 2.573970 3.485334 2.749510 3.041990 0.000000 7.436266 6.776976 7.669371 8.421351 8.281920 7.569037 7.970912 9.013497 5.947674 6.041049 6.696986 6.648644 3.892052 2.156811 3.485219 4.245933 4.051868 3.692798 2.750166 3.695143 2.466044 3.292451 1.101795 0.000000 7.663840 7.415183 8.456960 9.089522 8.685050 7.547803 8.935587 9.323675 5.986185 6.180559 6.444962 6.977238 3.898760 2.156682 2.749538 3.693271 3.294031 2.464782 3.485351 4.247801 3.694035 4.048624 1.101629 1.781301 0.000000 8.707512 8.346499 9.211974 9.823320 9.554078 8.691176 9.576521 10.165857 7.322003 7.543726 7.898868 8.075546 5.120853 2.169024 3.045885 4.051910 3.123053 3.295224 3.041666 4.048123 3.292169 3.114978 1.111187 1.776895 1.776784 0.000000 3.270723 1.090746 2.157440 3.421935 3.816832 4.122363 2.460776 4.901175 2.650811 2.358366 3.748141 2.063005 3.778866 6.781234 7.578868 7.375118 8.644079 7.634549 6.595365 6.412797 5.934469 7.603769 7.003155 6.367248 7.089976 8.033213 0.000000 4.848612 4.209555 2.834042 2.430235 3.750654 5.844448 2.529640 4.163747 6.598905 6.906446 7.270930 5.056806 7.472851 9.666323 10.340410 9.754860 11.239850 10.772804 8.832371 8.218756 8.262010 9.556366 10.397664 9.854514 10.826514 11.302977 4.879674 0.000000 5.725981 5.285697 3.912868 3.327883 4.512825 6.660779 3.611829 4.712314 7.627536 7.977598 8.244405 6.066741 8.460873 10.510357 11.150821 10.516371 12.008507 11.632691 9.599944 8.936100 9.062536 10.258742 11.304439 10.783288 11.774820 12.180661 5.974985 1.095519 0.000000 5.074472 4.141418 2.830299 2.772971 4.120235 6.103753 2.324577 4.653118 6.595781 6.733247 7.281058 5.108849 7.715452 10.155824 10.876241 10.350332 11.823243 11.230494 9.413823 8.877331 8.779089 10.190696 10.768571 10.162737 11.131870 11.702405 4.678307 1.102616 1.776150 0.000000 5.064540 4.135866 2.830488 2.770073 4.113444 6.089139 2.331437 4.645445 6.565220 6.835291 7.372022 5.099780 7.153112 9.061997 9.846769 9.326684 10.711540 10.344169 8.139293 7.592692 7.500566 8.805816 9.751254 9.159607 10.258242 10.604220 4.669717 1.102663 1.776720 1.788001 0.000000 4.209598 4.848594 3.750638 2.430235 2.834076 4.879738 4.163752 2.529649 6.598943 7.270849 6.906476 5.056820 7.473222 9.669335 9.992240 9.198053 10.852176 10.396566 8.931650 8.090033 8.652842 9.669598 10.659124 10.358995 11.013368 11.595584 5.844419 2.509695 2.544671 3.251495 3.242354 0.000000 4.141754 5.074624 4.120333 2.773117 2.830612 4.678705 4.653161 2.324933 6.596091 7.281081 6.733645 5.109106 7.716267 10.160370 10.381861 9.563421 11.272697 10.691088 9.552222 8.700188 9.321871 10.348407 11.142110 10.882772 11.401189 12.120482 6.103871 3.251384 3.315067 3.727983 4.123962 1.102611 0.000000 5.285735 5.725951 4.512795 3.327878 3.912899 5.975048 4.712305 3.611841 7.627556 8.244338 7.977654 6.066746 8.461050 10.512485 10.881532 10.087209 11.705833 11.342188 9.676346 8.836946 9.362813 10.346981 11.506401 11.172108 11.918917 12.408682 6.660732 2.544660 2.101912 3.315340 3.307943 1.095519 1.776132 0.000000 4.135663 5.064409 4.113362 2.769963 2.830281 4.669500 4.645449 2.331138 6.565070 7.371845 6.834950 5.099608 7.153528 9.066666 9.300947 8.450338 10.104139 9.759244 8.297640 7.385786 8.125046 8.986423 10.159323 9.947313 10.547648 11.060658 6.089025 3.242479 3.308237 4.124091 3.704592 1.102665 1.787997 1.776719 0.000000 3.668707 3.668682 2.426757 1.355545 2.426774 4.577398 2.720744 2.720731 5.753122 6.263001 6.263055 4.173033 6.685474 9.028936 9.528327 8.855684 10.444622 9.907968 8.306083 7.590802 7.880991 9.094555 9.870698 9.453570 10.224852 10.822706 4.577362 1.449592 2.086126 2.120800 2.121100 1.449582 2.120800 2.086115 2.121102 0.000000 C11H21BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:28,32,3,5,2,1,4,9,13,36,12;15,19,23,14/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:36nC3C3C3C3C3HHHB4HHNIC3CHHHCHHHCHHHHCHHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s9;;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;;s28;s28;s28;;s32;s32;s32;s4s28s32;/rC:1.964,-1.0269,1.1509;1.9616,-1.0198,-1.1555;3.0578,-.19,-1.2034;3.6567,.2633,-.0002;3.0604,-.1975,1.2015;1.4771,-1.3864,2.0583;3.4372,.1037,-2.1795;3.4419,.0903,2.1786;.1099,-2.3368,-.0044;.0819,-2.9768,-1.0355;.0836,-2.9825,1.0231;1.413,-1.4407,-.003;-1.6544,-.8868,.0009;-4.2838,1.5561,.0008;-4.6854,1.3393,1.4226;-3.8544,1.5511,2.1144;-5.5287,1.9983,1.7214;-5.0142,.3023,1.5961;-3.405,2.7155,-.3363;-2.6321,2.8736,.4329;-2.8969,2.5691,-1.303;-3.9792,3.6637,-.4152;-5.0761,.9067,-1.0856;-4.4984,.8368,-2.0212;-5.3894,-.1113,-.8046;-6.0017,1.4747,-1.3209;1.4727,-1.3737,-2.0641;5.3008,1.5415,-1.2529;6.1544,2.1969,-1.0479;5.6622,.6987,-1.8651;4.5701,2.1142,-1.8477;5.3036,1.5338,1.2568;5.6666,.6872,1.8629;6.1565,2.1907,1.054;4.574,2.1025,1.8569;4.7329,1.0875,.0012; 0.7099790 0.1500271 0.1372615 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= 335 334 334 335 335 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 335 335 335 336 MxSgAt= 36 MxSgA2= 36. 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 33 34 35 36 C C C C C H H H B H H N I C C H H H C H H H C H H H H C H H H C H H H N 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 1 1 13 1 1 1 14 0.00033 0.00033 -0.00023 0.00030 -0.00023 -0.00002 0.00001 0.00001 0.00421 -0.00006 -0.00006 -0.00085 0.00003 0.22343 -0.03959 0.00575 0.02429 0.00578 -0.03981 0.00566 0.00578 0.02408 -0.03952 0.00584 0.00569 0.02428 -0.00002 0.00005 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00025 0.36788 0.37001 -0.25914 0.34040 -0.26144 -0.10232 0.05177 0.05079 6.03716 -0.28056 -0.25821 -0.27447 0.02675 251.17598 -44.50403 25.69067 108.57157 25.82770 -44.75562 25.31338 25.84060 107.64001 -44.42426 26.10589 25.41668 108.53856 -0.10203 0.05986 -0.00614 0.00679 0.01375 0.01927 0.00550 -0.00402 0.01527 0.07986 0.13127 0.13203 -0.09247 0.12146 -0.09329 -0.03651 0.01847 0.01812 2.15421 -0.10011 -0.09213 -0.09794 0.00954 89.62583 -15.88014 9.16707 38.74103 9.21597 -15.96992 9.03244 9.22057 38.40863 -15.85168 9.31523 9.06930 38.72926 -0.03641 0.02136 -0.00219 0.00242 0.00491 0.00687 0.00196 -0.00143 0.00545 0.02850 0.12271 0.12342 -0.08644 0.11354 -0.08721 -0.03413 0.01727 0.01694 2.01378 -0.09359 -0.08613 -0.09155 0.00892 83.78329 -14.84494 8.56948 36.21558 8.61519 -14.92887 8.44363 8.61950 35.90484 -14.81834 8.70799 8.47809 36.20457 -0.03403 0.01997 -0.00205 0.00227 0.00459 0.00643 0.00183 -0.00134 0.00509 0.02664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.000613 0.000603 0.000607 0.000700 0.000612 0.000530 0.000469 0.000480 0.002347 -0.000116 -0.000115 0.000707 0.001106 0.285766 -0.004681 -0.008787 -0.001489 -0.003693 -0.002777 0.005352 0.001247 -0.004737 0.003148 -0.007815 0.001506 0.005645 0.000510 0.000349 0.000272 0.000338 0.000466 0.000334 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NGot= 1572864000 LenX= 1572619934 LenY= 1572501844 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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51.018 -23.848 -23.845 47.692 14 C 13 0.6663 0.685 0.2947 -0.6282 0.7286 -0.273 -0.4017 -0.0032 0.9158 -0.0099 -0.0072 0.0172 -1.334 -0.973 2.307 -0.476 -0.347 0.823 -0.445 -0.324 0.769 15 C 13 0.8572 0.5037 -0.1076 -0.5048 0.8631 0.0187 0.1023 0.0383 0.994 -0.0096 -0.0075 0.0171 -5.12 -4.016 9.136 -1.827 -1.433 3.26 -1.708 -1.34 3.047 16 H 1 0.6486 0.704 0.2891 -0.5419 0.694 -0.474 -0.5344 0.1508 0.8317 -0.0089 -0.0058 0.0148 -4.752 -3.119 7.871 -1.696 -1.113 2.809 -1.585 -1.04 2.626 17 H 1 0.2849 0.7312 0.6198 0.8731 -0.4649 0.147 -0.3956 -0.4993 0.7708 -0.0096 -0.0075 0.0171 -5.125 -4.015 9.141 -1.829 -1.433 3.262 -1.71 -1.339 3.049 18 H 1 0.1722 0.156 0.9726 0.8855 -0.457 -0.0835 0.4315 0.8757 -0.2168 -0.0098 -0.0077 0.0175 -1.319 -1.03 2.349 -0.471 -0.367 0.838 -0.44 -0.343 0.784 19 C 13 0.0839 -0.3097 0.9471 0.7038 -0.6544 -0.2763 0.7054 0.6898 0.1631 -0.0097 -0.0075 0.0171 -5.151 -3.99 9.141 -1.838 -1.424 3.262 -1.718 -1.331 3.049 20 H 1 0.179 0.61 0.7719 0.7856 -0.5609 0.2611 0.5922 0.5597 -0.5797 -0.0097 -0.0075 0.0172 -5.153 -4.004 9.157 -1.839 -1.429 3.267 -1.719 -1.336 3.054 21 H 1 0.1452 0.1719 0.9744 0.9649 -0.2422 -0.101 0.2187 0.9549 -0.2011 -0.0089 -0.0059 0.0148 -4.742 -3.134 7.876 -1.692 -1.118 2.811 -1.582 -1.046 2.627 22 H 1 -0.5065 -0.5246 0.6843 -0.5598 0.8037 0.2018 0.6558 0.2808 0.7008 -0.01 -0.0071 0.0171 -1.336 -0.959 2.294 -0.477 -0.342 0.819 -0.445 -0.32 0.765 23 C 13 0.8264 0.463 -0.3205 -0.5273 0.836 -0.152 0.1976 0.2946 0.935 -0.0096 -0.0075 0.0171 -5.111 -4.023 9.134 -1.824 -1.435 3.259 -1.705 -1.342 3.047 24 H 1 -0.0497 -0.4733 0.8795 0.8129 -0.5308 -0.2398 0.5803 0.703 0.4111 -0.0096 -0.0075 0.0171 -5.116 -4.017 9.133 -1.826 -1.433 3.259 -1.707 -1.34 3.047 25 H 1 -0.4992 -0.5341 0.6824 -0.4101 0.8393 0.3569 0.7633 0.1017 0.638 -0.0089 -0.0058 0.0148 -4.751 -3.121 7.871 -1.695 -1.114 2.809 -1.585 -1.041 2.626 26 H 1 0.4546 0.8834 0.1136 0.2631 -0.255 0.9305 0.851 -0.3931 -0.3483 -5.0E-4 -4.0E-4 9.0E-4 -0.278 -0.225 0.502 -0.099 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3.3777 61.8705 0.6578 14.2897 -7.6811 0.6392 0.4227 -7324.6595 -1625.1575 -697.6385 514.4273 -4.2865 155.1705 1.4965 3.8126 -1.3546 -1557.2577 -1421.4407 -373.2418 -3.6523 -0.9328 49.4494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -863.3687497 0.754863 0. 0.750019 7.831E-9 3.985E-6 16.1820867,-13.3091675,-2.8729192,7.6083757,-1.1068849,0.4211602 C01 [X(C11H21B1I1N2)] 4.4096727 1.9818921 -0.2748643 -0.000000602 -0.000001447 -0.000002116 0.000001109 -0.000001623 -0.000002155 0.000003433 0.000001777 0.000004274 -0.000023657 -0.000014503 0.000002687 0.000003706 0.000007247 -0.000005322 -0.000000887 0.000000316 0.000000204 -0.000001073 -0.000003736 0.000000186 0.000000321 -0.000006679 0.000001422 0.000002991 -0.000005034 -0.000000170 -0.000000766 0.000000288 0.000000907 0.000000725 0.000002099 0.000000335 -0.000001790 0.000002970 0.000002002 0.000001484 0.000001387 0.000001178 0.000001288 -0.000004506 -0.000001477 -0.000000661 -0.000001874 0.000000041 0.000000585 -0.000001519 0.000000056 0.000000849 0.000000799 0.000000087 -0.000001031 0.000000003 -0.000000220 -0.000000858 0.000001401 0.000001328 -0.000000616 -0.000000408 -0.000000095 0.000000124 -0.000000756 0.000000146 -0.000000841 -0.000000876 -0.000000544 -0.000001605 0.000002291 -0.000001059 -0.000000070 -0.000000362 -0.000000088 -0.000000008 -0.000000705 -0.000000135 -0.000000211 -0.000000699 0.000000050 -0.000001276 0.000000722 0.000000057 -0.000001248 -0.000004880 0.000000670 0.000004496 0.000005208 0.000000742 -0.000001232 0.000007331 0.000007477 0.000000151 -0.000000157 -0.000000091 -0.000000603 -0.000003871 0.000000377 -0.000003502 0.000000635 -0.000003112 0.000003254 0.000007209 -0.000001472 0.000004012 0.000002395 -0.000003527 0.000014007 0.000009559 -0.000002643 297.84656999999993 AuxInfo=1/0/N:28,32,3,5,2,1,4,9,13,36,12;15,19,23,14/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:36nC3C3C3C3C3HHHB4HHNIC3CHHHCHHHCHHHHCHHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s9;;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;;s28;s28;s28;;s32;s32;s32;s4s28s32;/rC:1.9539,-.758,1.074;1.8765,-.905,-1.2264;2.9299,-.0314,-1.367;3.5451,.528,-.2179;3.0106,.1219,1.0316;1.5141,-1.0778,2.0196;3.2631,.2135,-2.3731;3.4093,.4912,1.9738;.1278,-2.2248,.0729;.097,-2.9328,-.9127;.1655,-2.801,1.1407;1.3861,-1.2725,-.0302;-1.7024,-.8592,.0462;-4.4438,1.4565,-.02;-4.7884,1.317,1.4262;-3.9465,1.6121,2.0729;-5.652,1.9556,1.7111;-5.0617,.2801,1.6785;-3.6325,2.6294,-.4629;-2.8435,2.8734,.2666;-3.1495,2.442,-1.4354;-4.2534,3.5432,-.583;-5.2389,.7007,-1.0331;-4.6891,.5948,-1.982;-5.4942,-.3095,-.6753;-6.1977,1.2091,-1.2719;1.3759,-1.3406,-2.0921;5.0852,1.7929,-1.6086;5.9128,2.4986,-1.4772;5.4663,.9284,-2.177;4.3091,2.2909,-2.2133;5.1694,1.9529,.8945;5.5917,1.166,1.5413;5.9831,2.6328,.6193;4.4334,2.5268,1.4817;4.5804,1.3984,-.3083; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 102 C1[X(C11H21BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 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:28,32,3,5,2,1,4,9,13,36,12;15,19,23,14/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:36nC3C3C3C3C3HHHB4HHNIC3CHHHCHHHCHHHHCHHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s9;;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;;s28;s28;s28;;s32;s32;s32;s4s28s32;/rC:1.9539,-.758,1.074;1.8765,-.905,-1.2264;2.9299,-.0314,-1.367;3.5451,.528,-.2179;3.0106,.1219,1.0316;1.5141,-1.0778,2.0196;3.2631,.2135,-2.3731;3.4093,.4912,1.9738;.1278,-2.2248,.0729;.097,-2.9328,-.9127;.1655,-2.801,1.1407;1.3861,-1.2725,-.0302;-1.7024,-.8592,.0462;-4.4438,1.4565,-.02;-4.7884,1.317,1.4262;-3.9465,1.6121,2.0729;-5.652,1.9556,1.7111;-5.0617,.2801,1.6785;-3.6325,2.6294,-.4629;-2.8435,2.8734,.2666;-3.1495,2.442,-1.4354;-4.2534,3.5432,-.583;-5.2389,.7007,-1.0331;-4.6891,.5948,-1.982;-5.4942,-.3095,-.6753;-6.1977,1.2091,-1.2719;1.3759,-1.3406,-2.0921;5.0852,1.7929,-1.6086;5.9128,2.4986,-1.4772;5.4663,.9284,-2.177;4.3091,2.2909,-2.2133;5.1694,1.9529,.8945;5.5917,1.166,1.5413;5.9831,2.6328,.6193;4.4334,2.5267,1.4817;4.5804,1.3984,-.3083; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 1 12 1 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 0 0 0 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "102_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 R35 R36 1 1 1 2 2 2 3 3 4 4 5 9 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 28 28 32 32 32 32 5 6 12 3 12 27 4 7 5 36 8 10 11 12 13 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 31 36 33 34 35 36 1.3757 1.0907 1.344 1.3757 1.344 1.0907 1.4184 1.0877 1.4184 1.3555 1.0877 1.2139 1.2139 1.5814 2.2836 3.5891 1.4932 1.4933 1.4932 1.1019 1.1112 1.1017 1.1019 1.1019 1.1113 1.1018 1.1016 1.1112 1.0955 1.1026 1.1027 1.4496 1.1026 1.0955 1.1027 1.4496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 10 10 10 11 11 12 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 29 29 29 30 30 31 33 33 33 34 34 35 4 4 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 6 12 12 12 27 27 4 7 7 5 36 36 4 8 8 11 12 13 12 13 13 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 30 31 36 31 36 36 34 35 36 35 36 36 28 32 32 121.596 122.9541 115.4477 122.9551 121.5949 115.4478 119.9841 118.1661 121.849 115.9299 122.0345 122.0355 119.9845 118.168 121.8467 115.9788 108.5693 108.6013 108.571 108.6059 106.0718 118.1913 120.8681 120.865 95.6335 95.5839 95.32 119.0752 119.1371 119.0528 111.5369 111.9661 111.5297 106.826 107.887 106.8206 111.5058 111.4896 111.9895 107.9395 106.8253 106.8208 111.5432 111.5431 111.9475 107.8844 106.823 106.825 107.8066 107.8536 109.3133 108.3449 111.6759 111.6975 107.8054 108.3447 111.6769 107.8534 109.313 111.6982 120.0377 120.0383 119.916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 9 9 13 13 14 14 31 31 -1 -2 176.6218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9065 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 12 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 36 36 3 3 5 5 10 10 11 11 13 13 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 29 29 30 30 31 31 33 33 34 34 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 28 28 28 28 28 28 32 32 32 32 32 32 5 5 5 5 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 36 36 36 36 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 4 8 4 8 2 9 2 9 4 7 4 7 1 9 1 9 5 36 5 36 1 8 1 8 28 32 28 32 1 2 1 2 1 2 15 19 23 15 19 23 15 19 23 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 4 32 4 32 4 32 4 28 4 28 4 28 -179.2032 0.4782 0.235 179.9164 -0.1058 -176.9693 179.3643 2.5008 -0.2321 -179.9152 179.2051 -0.478 0.1043 176.9679 -179.3648 -2.5012 0.3376 -179.6189 -179.9912 0.0522 -0.339 179.9917 179.6175 -0.0518 0.49 179.4639 -179.4638 -0.49 -155.036 28.1846 -28.1413 155.0793 88.4144 -88.365 137.4546 -102.6795 17.1825 9.1959 129.0619 -111.0762 -106.7119 13.1541 133.0161 60.3644 -179.9834 -60.3432 -39.2327 80.4194 -159.9403 159.6673 -80.6806 38.9597 -60.7871 59.9383 179.5672 38.8388 159.5642 -80.8069 -160.0451 -39.3197 80.3092 -60.1235 60.5944 -179.7633 -159.608 -38.8901 80.7521 39.2877 160.0056 -80.3521 179.79 0.8149 -61.0014 120.0235 60.5095 -118.4656 61.0212 -120.0037 -179.7712 -0.7961 -60.4907 118.4844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00050 0.00055 0.00069 0.00117 0.00158 0.00194 0.00227 0.00323 0.00361 0.00387 0.00454 0.00630 0.00649 0.01072 0.01343 0.01754 0.02079 0.02090 0.02118 0.02296 0.02939 0.03053 0.03213 0.03660 0.04233 0.04239 0.04303 0.04321 0.04433 0.04439 0.04479 0.05225 0.06144 0.06170 0.06205 0.06278 0.08558 0.08600 0.08697 0.10115 0.11584 0.11711 0.11720 0.12201 0.12269 0.12470 0.12786 0.12996 0.13325 0.13545 0.13558 0.13906 0.14091 0.15603 0.15614 0.16787 0.17189 0.17265 0.17329 0.18116 0.18321 0.18960 0.19644 0.20187 0.21885 0.22666 0.23068 0.23514 0.25718 0.30689 0.30718 0.30839 0.31181 0.32847 0.32874 0.33500 0.33575 0.33586 0.33727 0.33852 0.33950 0.34129 0.34174 0.34365 0.34399 0.35485 0.35666 0.35882 0.36962 0.37172 0.37225 0.37694 0.38670 0.38967 0.41375 0.43079 0.50329 0.51940 0.53956 0.56505 0.59765 Angle between quadratic step and forces= 85.65 degrees. 1 2 3 0.03907563 0.00068786 0.00000010 0.00037314 0.00000053 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.59970 2.06121 2.53984 2.59968 2.53985 2.06121 2.68042 2.05550 2.68043 2.56161 2.05550 2.29396 2.29395 2.98848 4.31547 6.78248 2.82175 2.82197 2.82173 2.08221 2.09987 2.08182 2.08231 2.08232 2.10004 2.08209 2.08178 2.09984 2.07023 2.08364 2.08373 2.73933 2.08363 2.07023 2.08373 2.73931 2.12225 2.14595 2.01494 2.14597 2.12223 2.01494 2.09412 2.06239 2.12667 2.02336 2.12990 2.12992 2.09413 2.06242 2.12663 2.02421 1.89489 1.89545 1.89492 1.89553 1.85130 2.06283 2.10955 2.10949 1.66912 1.66825 1.66365 2.07825 2.07933 2.07786 1.94669 1.95418 1.94656 1.86447 1.88298 1.86437 1.94614 1.94586 1.95459 1.88390 1.86445 1.86437 1.94680 1.94679 1.95385 1.88294 1.86441 1.86445 1.88158 1.88240 1.90788 1.89097 1.94911 1.94949 1.88156 1.89097 1.94913 1.88240 1.90787 1.94950 2.09505 2.09506 2.09293 3.08263 3.15741 -3.12769 0.00835 0.00410 3.14013 -0.00185 -3.08870 3.13050 0.04365 -0.00405 -3.14011 3.12772 -0.00834 0.00182 3.08867 -3.13051 -0.04365 0.00589 -3.13494 -3.14144 0.00091 -0.00592 3.14145 3.13492 -0.00090 0.00855 3.13224 -3.13224 -0.00855 -2.70589 0.49191 -0.49116 2.70664 1.54312 -1.54226 2.39904 -1.79209 0.29989 0.16050 2.25255 -1.93864 -1.86247 0.22958 2.32157 1.05356 -3.14130 -1.05319 -0.68474 1.40358 -2.79148 2.78672 -1.40814 0.67997 -1.06093 1.04612 3.13404 0.67787 2.78492 -1.41035 -2.79331 -0.68626 1.40166 -1.04935 1.05757 -3.13746 -2.78568 -0.67876 1.40939 0.68570 2.79262 -1.40241 3.13793 0.01422 -1.06467 2.09481 1.05609 -2.06762 1.06502 -2.09446 -3.13760 -0.01390 -1.05576 2.06794 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00152 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00005 -0.00000 -0.00000 0.00000 0.00001 -0.00013 0.00012 0.00003 0.00004 0.00005 -0.00002 -0.00006 -0.00005 -0.00000 -0.00004 0.00004 -0.00211 -0.00091 0.00307 -0.00009 0.00012 -0.00004 -0.00002 -0.00003 0.00006 0.00001 -0.00007 0.00006 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00004 0.00007 -0.00008 -0.00003 -0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00007 0.00005 0.00000 -0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00004 -0.00125 0.00189 -0.00002 0.00012 -0.00002 0.00012 0.00010 0.00006 0.00009 0.00005 -0.00007 -0.00003 -0.00010 -0.00006 -0.00005 -0.00001 -0.00002 0.00002 0.00014 0.00011 0.00009 0.00006 -0.00009 -0.00024 -0.00007 -0.00021 -0.00025 -0.00033 -0.00028 -0.00036 -0.00014 -0.00017 -0.00009 -0.00013 -0.00019 -0.00023 -0.04658 -0.04714 -0.04701 -0.04727 -0.04784 -0.04770 -0.04653 -0.04710 -0.04697 -0.00419 -0.00421 -0.00412 -0.00188 -0.00191 -0.00182 -0.00183 -0.00186 -0.00176 0.00387 0.00388 0.00386 0.00088 0.00088 0.00086 0.00085 0.00086 0.00084 -0.00063 -0.00055 -0.00055 0.00001 0.00009 0.00009 0.00007 0.00016 0.00015 0.00051 0.00060 0.00044 0.00053 0.00051 0.00059 0.00051 0.00042 0.00058 0.00050 0.00054 0.00046 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00152 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00005 -0.00000 -0.00000 0.00000 0.00001 -0.00013 0.00012 0.00003 0.00004 0.00005 -0.00002 -0.00006 -0.00005 -0.00000 -0.00004 0.00004 -0.00211 -0.00091 0.00307 -0.00009 0.00012 -0.00004 -0.00002 -0.00003 0.00006 0.00001 -0.00007 0.00006 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00004 0.00007 -0.00008 -0.00003 -0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00007 0.00005 0.00000 -0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00004 -0.00125 0.00189 -0.00002 0.00012 -0.00002 0.00012 0.00010 0.00006 0.00009 0.00005 -0.00007 -0.00003 -0.00010 -0.00006 -0.00005 -0.00001 -0.00002 0.00002 0.00014 0.00011 0.00009 0.00006 -0.00009 -0.00024 -0.00007 -0.00021 -0.00025 -0.00033 -0.00028 -0.00036 -0.00014 -0.00017 -0.00009 -0.00013 -0.00019 -0.00023 -0.04658 -0.04714 -0.04701 -0.04727 -0.04783 -0.04771 -0.04653 -0.04710 -0.04697 -0.00419 -0.00421 -0.00412 -0.00188 -0.00191 -0.00182 -0.00183 -0.00186 -0.00176 0.00387 0.00388 0.00386 0.00088 0.00088 0.00086 0.00085 0.00086 0.00084 -0.00063 -0.00055 -0.00055 0.00001 0.00009 0.00009 0.00007 0.00016 0.00015 0.00051 0.00060 0.00044 0.00053 0.00051 0.00059 0.00051 0.00042 0.00058 0.00050 0.00054 0.00046 2.59969 2.06121 2.53985 2.59970 2.53984 2.06121 2.68042 2.05550 2.68041 2.56166 2.05549 2.29394 2.29396 2.98848 4.31549 6.78400 2.82175 2.82196 2.82173 2.08222 2.09987 2.08180 2.08231 2.08233 2.10005 2.08210 2.08177 2.09985 2.07025 2.08361 2.08373 2.73932 2.08363 2.07025 2.08373 2.73931 2.12225 2.14595 2.01494 2.14597 2.12224 2.01494 2.09411 2.06244 2.12661 2.02336 2.12990 2.12993 2.09413 2.06229 2.12675 2.02424 1.89493 1.89550 1.89491 1.89547 1.85125 2.06282 2.10951 2.10954 1.66701 1.66734 1.66672 2.07816 2.07945 2.07782 1.94666 1.95414 1.94662 1.86447 1.88291 1.86443 1.94617 1.94584 1.95456 1.88390 1.86447 1.86439 1.94678 1.94680 1.95390 1.88301 1.86434 1.86442 1.88155 1.88237 1.90786 1.89100 1.94909 1.94956 1.88161 1.89097 1.94913 1.88238 1.90789 1.94945 2.09508 2.09508 2.09289 3.08138 3.15931 -3.12770 0.00847 0.00408 3.14025 -0.00175 -3.08864 3.13059 0.04370 -0.00413 -3.14014 3.12762 -0.00840 0.00177 3.08866 -3.13052 -0.04364 0.00603 -3.13483 -3.14135 0.00098 -0.00601 3.14121 3.13485 -0.00112 0.00830 3.13190 -3.13251 -0.00892 -2.70603 0.49174 -0.49125 2.70651 1.54293 -1.54249 2.35246 -1.83923 0.25288 0.11323 2.20472 -1.98635 -1.90901 0.18249 2.27460 1.04937 3.13767 -1.05731 -0.68662 1.40167 -2.79330 2.78489 -1.41000 0.67821 -1.05706 1.05000 3.13789 0.67874 2.78580 -1.40949 -2.79246 -0.68540 1.40249 -1.04999 1.05702 -3.13802 -2.78568 -0.67867 1.40948 0.68577 2.79278 -1.40226 3.13844 0.01482 -1.06423 2.09533 1.05660 -2.06702 1.06553 -2.09404 -3.13702 -0.01340 -1.05522 2.06840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.154885 0.039106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.229812e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 327 A 327 564 343 66 65 1112.6525152896 36 36 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0238477294 0.000000 2.306421 0.000000 2.727490 1.375694 0.000000 2.419689 2.419670 1.418416 0.000000 1.375703 2.727473 2.404856 1.418422 0.000000 1.090747 3.270724 3.816850 3.421960 2.157461 0.000000 3.813167 2.118569 1.087721 2.196202 3.415256 4.901186 0.000000 2.118600 3.813156 3.415245 2.196186 1.087725 2.460837 4.358180 0.000000 2.547229 2.547193 3.838776 4.397805 3.838803 2.650873 4.664551 4.664622 0.000000 3.482062 2.716106 4.080439 4.934520 4.647593 3.747979 4.696380 5.570202 1.213912 0.000000 2.716021 3.482178 4.647704 4.934567 4.080402 2.358147 5.570322 4.696334 1.213907 2.058669 0.000000 1.344026 1.344030 2.389678 2.817496 2.389672 2.063002 3.349629 3.349643 1.581437 2.279738 2.279758 0.000000 3.799320 3.798710 4.913297 5.434207 4.913805 3.779957 5.626672 5.627503 2.283648 2.908120 2.908189 3.116984 0.000000 6.857876 6.854025 7.641914 8.045117 7.645542 6.788183 8.153357 8.159536 5.870204 6.378184 6.381143 6.437004 3.589131 0.000000 7.063133 7.509623 8.318170 8.530731 7.899878 6.768283 8.970963 8.257390 6.208433 6.884660 6.448360 6.852117 4.020412 1.493205 0.000000 6.436529 7.150379 7.862452 7.908681 7.190657 6.087430 8.584879 7.441368 5.943135 6.776361 6.103521 6.417193 3.905173 2.156788 1.101858 0.000000 8.100537 8.572651 9.331221 9.505078 8.880571 7.787853 9.959617 9.182648 7.318832 7.989490 7.536223 7.936506 5.127810 2.169275 1.111205 1.776994 0.000000 7.117672 7.614569 8.557901 8.816775 8.099704 6.723257 9.258594 8.478805 5.981896 6.606751 6.091507 6.848707 3.904780 2.156540 1.101651 1.781399 1.776766 0.000000 6.711500 6.589696 7.138793 7.482970 7.256172 6.811350 7.552125 7.752216 6.163604 6.711916 6.818069 6.371719 4.019316 1.493322 2.574273 2.750227 3.042785 3.485306 0.000000 6.070739 6.227656 6.666218 6.822799 6.513572 6.137964 7.164719 6.905604 5.904042 6.614339 6.482106 5.930132 3.909361 2.156546 2.747647 2.463814 3.288870 3.693140 1.101911 0.000000 6.525438 6.042060 6.563611 7.068503 7.029613 6.787906 6.853195 7.645000 5.898681 6.300929 6.716760 6.028584 3.897092 2.156349 3.484287 3.692177 4.049661 4.245818 1.101915 1.782249 0.000000 7.731492 7.601050 8.061749 8.369101 8.190091 7.835296 8.413596 8.635319 7.272876 7.808565 7.921317 7.436448 5.126874 2.169738 3.046118 3.298064 3.120813 4.051637 1.111296 1.777101 1.777052 0.000000 7.635698 7.296923 8.208352 8.823502 8.523623 7.621409 8.620734 9.158450 6.211545 6.456726 6.796711 6.985029 4.013142 1.493197 2.574983 3.485355 3.045606 2.749692 2.573970 3.485334 2.749510 3.041990 0.000000 7.436266 6.776976 7.669371 8.421351 8.281920 7.569037 7.970912 9.013497 5.947674 6.041049 6.696986 6.648644 3.892052 2.156811 3.485219 4.245933 4.051868 3.692798 2.750166 3.695143 2.466044 3.292451 1.101795 0.000000 7.663840 7.415183 8.456960 9.089522 8.685050 7.547803 8.935587 9.323675 5.986185 6.180559 6.444962 6.977238 3.898760 2.156682 2.749538 3.693271 3.294031 2.464782 3.485351 4.247801 3.694035 4.048624 1.101629 1.781301 0.000000 8.707512 8.346499 9.211974 9.823320 9.554078 8.691176 9.576521 10.165857 7.322003 7.543726 7.898868 8.075546 5.120853 2.169024 3.045885 4.051910 3.123053 3.295224 3.041666 4.048123 3.292169 3.114978 1.111187 1.776895 1.776784 0.000000 3.270723 1.090746 2.157440 3.421935 3.816832 4.122363 2.460776 4.901175 2.650811 2.358366 3.748141 2.063005 3.778866 6.781234 7.578868 7.375118 8.644079 7.634549 6.595365 6.412797 5.934469 7.603769 7.003155 6.367248 7.089976 8.033213 0.000000 4.848612 4.209555 2.834042 2.430235 3.750654 5.844448 2.529640 4.163747 6.598905 6.906446 7.270930 5.056806 7.472851 9.666323 10.340410 9.754860 11.239850 10.772804 8.832371 8.218756 8.262010 9.556366 10.397664 9.854514 10.826514 11.302977 4.879674 0.000000 5.725981 5.285697 3.912868 3.327883 4.512825 6.660779 3.611829 4.712314 7.627536 7.977598 8.244405 6.066741 8.460873 10.510357 11.150821 10.516371 12.008507 11.632691 9.599944 8.936100 9.062536 10.258742 11.304439 10.783288 11.774820 12.180661 5.974985 1.095519 0.000000 5.074472 4.141418 2.830299 2.772971 4.120235 6.103753 2.324577 4.653118 6.595781 6.733247 7.281058 5.108849 7.715452 10.155824 10.876241 10.350332 11.823243 11.230494 9.413823 8.877331 8.779089 10.190696 10.768571 10.162737 11.131870 11.702405 4.678307 1.102616 1.776150 0.000000 5.064540 4.135866 2.830488 2.770073 4.113444 6.089139 2.331437 4.645445 6.565220 6.835291 7.372022 5.099780 7.153112 9.061997 9.846769 9.326684 10.711540 10.344169 8.139293 7.592692 7.500566 8.805816 9.751254 9.159607 10.258242 10.604220 4.669717 1.102663 1.776720 1.788001 0.000000 4.209598 4.848594 3.750638 2.430235 2.834076 4.879738 4.163752 2.529649 6.598943 7.270849 6.906476 5.056820 7.473222 9.669335 9.992240 9.198053 10.852176 10.396566 8.931650 8.090033 8.652842 9.669598 10.659124 10.358995 11.013368 11.595584 5.844419 2.509695 2.544671 3.251495 3.242354 0.000000 4.141754 5.074624 4.120333 2.773117 2.830612 4.678705 4.653161 2.324933 6.596091 7.281081 6.733645 5.109106 7.716267 10.160370 10.381861 9.563421 11.272697 10.691088 9.552222 8.700188 9.321871 10.348407 11.142110 10.882772 11.401189 12.120482 6.103871 3.251384 3.315067 3.727983 4.123962 1.102611 0.000000 5.285735 5.725951 4.512795 3.327878 3.912899 5.975048 4.712305 3.611841 7.627556 8.244338 7.977654 6.066746 8.461050 10.512485 10.881532 10.087209 11.705833 11.342188 9.676346 8.836946 9.362813 10.346981 11.506401 11.172108 11.918917 12.408682 6.660732 2.544660 2.101912 3.315340 3.307943 1.095519 1.776132 0.000000 4.135663 5.064409 4.113362 2.769963 2.830281 4.669500 4.645449 2.331138 6.565070 7.371845 6.834950 5.099608 7.153528 9.066666 9.300947 8.450338 10.104139 9.759244 8.297640 7.385786 8.125046 8.986423 10.159323 9.947313 10.547648 11.060658 6.089025 3.242479 3.308237 4.124091 3.704592 1.102665 1.787997 1.776719 0.000000 3.668707 3.668682 2.426757 1.355545 2.426774 4.577398 2.720744 2.720731 5.753122 6.263001 6.263055 4.173033 6.685474 9.028936 9.528327 8.855684 10.444622 9.907968 8.306083 7.590802 7.880991 9.094555 9.870698 9.453570 10.224852 10.822706 4.577362 1.449592 2.086126 2.120800 2.121100 1.449582 2.120800 2.086115 2.121102 0.000000 C11H21BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:28,32,3,5,2,1,4,9,13,36,12;15,19,23,14/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:36nC3C3C3C3C3HHHB4HHNIC3CHHHCHHHCHHHHCHHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s9;;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;;s28;s28;s28;;s32;s32;s32;s4s28s32;/rC:1.964,-1.0269,1.1509;1.9616,-1.0198,-1.1555;3.0578,-.19,-1.2034;3.6567,.2633,-.0002;3.0604,-.1975,1.2015;1.4771,-1.3864,2.0583;3.4372,.1037,-2.1795;3.4419,.0903,2.1786;.1099,-2.3368,-.0044;.0819,-2.9768,-1.0355;.0836,-2.9825,1.0231;1.413,-1.4407,-.003;-1.6544,-.8868,.0009;-4.2838,1.5561,.0008;-4.6854,1.3393,1.4226;-3.8544,1.5511,2.1144;-5.5287,1.9983,1.7214;-5.0142,.3023,1.5961;-3.405,2.7155,-.3363;-2.6321,2.8736,.4329;-2.8969,2.5691,-1.303;-3.9792,3.6637,-.4152;-5.0761,.9067,-1.0856;-4.4984,.8368,-2.0212;-5.3894,-.1113,-.8046;-6.0017,1.4747,-1.3209;1.4727,-1.3737,-2.0641;5.3008,1.5415,-1.2529;6.1544,2.1969,-1.0479;5.6622,.6987,-1.8651;4.5701,2.1142,-1.8477;5.3036,1.5338,1.2568;5.6666,.6872,1.8629;6.1565,2.1907,1.054;4.574,2.1025,1.8569;4.7329,1.0875,.0012; 0.7099790 0.1500271 0.1372615 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= 336 335 336 336 336 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -863.368749694561 -863.368749695 1 0.7549 6.723313221009e+02 -4.163804385928e+03 1.515475646572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572619934 LenY= 1572501844 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. 0.7549 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 10925 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.43D-14 1.00D-09 XBig12= 2.01D+02 5.54D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.43D-14 1.00D-09 XBig12= 1.55D+01 5.04D-01. 108 vectors produced by pass 2 Test12= 3.43D-14 1.00D-09 XBig12= 4.47D-01 1.17D-01. 108 vectors produced by pass 3 Test12= 3.43D-14 1.00D-09 XBig12= 5.65D-03 1.00D-02. 108 vectors produced by pass 4 Test12= 3.43D-14 1.00D-09 XBig12= 4.85D-05 1.47D-03. 108 vectors produced by pass 5 Test12= 3.43D-14 1.00D-09 XBig12= 9.15D-07 2.58D-04. 107 vectors produced by pass 6 Test12= 3.43D-14 1.00D-09 XBig12= 9.57D-09 9.23D-06. 44 vectors produced by pass 7 Test12= 3.43D-14 1.00D-09 XBig12= 5.46D-11 5.85D-07. 4 vectors produced by pass 8 Test12= 3.43D-14 1.00D-09 XBig12= 3.95D-13 5.69D-08. 3 vectors produced by pass 9 Test12= 3.43D-14 1.00D-09 XBig12= 6.24D-15 1.01D-08. 1 vectors produced by pass 10 Test12= 3.43D-14 1.00D-09 XBig12= 1.23D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 807 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.163 24.830 160.732 0.054 -0.041 158.097 213.888 22.709 177.290 0.070 -0.049 184.980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C H H H B H H N I C C H H H C H H H C H H H H C H H H C H H H N 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 1 1 13 1 1 1 14 0.00025 0.00025 -0.00016 0.00016 -0.00016 -0.00002 0.00001 0.00001 0.00375 -0.00004 -0.00004 -0.00075 0.00003 0.22278 -0.03997 0.00583 0.02429 0.00577 -0.04018 0.00568 0.00584 0.02409 -0.03990 0.00586 0.00575 0.02430 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00016 0.28366 0.28352 -0.17992 0.18035 -0.17996 -0.07888 0.03277 0.03280 5.37527 -0.19249 -0.19249 -0.24143 0.02458 250.44339 -44.93695 26.06061 108.58977 25.78646 -45.16920 25.39039 26.11424 107.69875 -44.85626 26.19815 25.68510 108.63481 -0.07883 -0.02981 0.00099 0.04881 0.04683 -0.02982 0.04884 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asymmetric 1 0.03407 0.00720 0.00659 0.70998 0.15003 0.13726 805254.5 3.77 8.68 20.83 50.24 55.39 63.50 65.89 69.53 132.64 152.69 165.69 167.05 173.25 203.83 315.35 324.84 330.01 372.48 474.55 495.25 546.61 565.40 566.06 626.19 698.79 727.48 748.73 810.58 978.30 981.15 1076.81 1105.32 1125.42 1176.20 1208.84 1229.17 1339.45 1340.44 1389.83 1393.67 1431.41 1442.16 1456.39 1457.43 1463.70 1514.51 1534.10 1557.89 1569.96 1637.78 1649.18 1670.17 1693.03 1717.86 1739.28 1804.69 1870.70 1881.35 1882.64 1962.87 2005.66 2006.86 2007.06 2027.02 2065.60 2076.81 2077.45 2086.78 2087.10 2112.84 2117.05 2117.41 2117.88 2130.77 2131.84 2148.21 2183.14 2209.88 2317.68 2346.28 2493.28 3627.94 3742.02 4260.08 4262.23 4274.32 4362.41 4371.38 4426.94 4430.37 4430.79 4480.14 4482.15 4506.60 4510.91 4512.61 4581.19 4593.59 4673.30 4675.68 4705.25 4706.20 0.306705 0.327155 0.328099 0.246927 -863.062044 -863.041595 -863.040651 -863.121823 205.293 68.746 170.842 0.000 0.000 1.377 0.889 2.981 43.177 0.889 2.981 34.352 203.515 62.785 91.936 1 0.592 1.987 10.671 2 0.593 1.987 9.016 3 0.593 1.986 7.276 4 0.594 1.983 5.528 5 0.594 1.981 5.335 6 0.595 1.980 5.064 7 0.595 1.979 4.991 8 0.595 1.978 4.885 9 0.602 1.955 3.613 10 0.605 1.944 3.339 11 0.608 1.937 3.180 12 0.608 1.936 3.164 13 0.609 1.932 3.094 14 0.615 1.912 2.781 15 0.647 1.812 1.966 16 0.650 1.802 1.912 17 0.652 1.796 1.884 18 0.668 1.748 1.669 19 0.713 1.616 1.261 20 0.723 1.587 1.193 21 0.750 1.513 1.040 22 0.760 1.485 0.989 23 0.761 1.484 0.987 24 0.796 1.393 0.842 25 0.842 1.282 0.695 26 0.861 1.238 0.644 27 0.875 1.205 0.609 28 0.919 1.111 0.517 0.313536e+28 27.496287 63.312541 0.974917e+12 11.988968 27.605618 0.200000e+01 0.301030 0.693147 0.224029e+09 8.350304 19.227285 0.717771e+07 6.855986 15.786491 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.4429 4.5331 0.0019 12.3081 -80.7936 -122.2811 -107.3519 8.3814 0.0255 -0.0417 22.6819 -18.8056 -3.8763 8.3814 0.0255 -0.0417 153.2524 4.6831 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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)|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) 0 2-A -863.3687497 0.754863 0. 0.750019 2.689E-9 4.007E-6 0.3067052 0.327155 -863.0415947 -863.0406505 -863.1218232 16.1820747,-13.3091631,-2.8729116,7.6083727,-1.1068892,0.4211608 C01 [X(C11H21B1I1N2)] 4.4096712 1.9818916 -0.2748648 0.5079927 0.2906193 -0.0004597 0.4310063 0.3094584 0.0201131 0.3010574 0.128719 0.2675209 0.4838495 0.2779392 -0.04969 0.3858087 0.2870888 -0.0488178 -0.3671352 -0.1491607 0.3133694 -0.6386866 -0.2718276 -0.0365254 -0.3954366 -0.4290611 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-0.072528 -0.1065619 -0.0390468 -1.4390914 -0.7754646 0.0793044 -0.9728895 -0.8969082 0.0549475 0.0920786 0.0484075 -0.5534993 231.561349|27.9763039|163.1112352|-4.1986668|-1.2810699|158.3200365 -0.000000663 -0.000001491 -0.000002199 0.000001141 -0.000001603 -0.000002111 0.000003416 0.000001754 0.000004264 -0.000023883 -0.000014684 0.000002677 0.000003768 0.000007298 -0.000005347 -0.000000898 0.000000318 0.000000224 -0.000001081 -0.000003748 0.000000230 0.000000319 -0.000006672 0.000001430 0.000003034 -0.000005001 -0.000000170 -0.000000765 0.000000284 0.000000908 0.000000721 0.000002098 0.000000338 -0.000001759 0.000003001 0.000001978 0.000001478 0.000001385 0.000001178 0.000001220 -0.000004588 -0.000001417 -0.000000684 -0.000001845 0.000000036 0.000000570 -0.000001523 0.000000039 0.000000865 0.000000779 0.000000088 -0.000001021 0.000000035 -0.000000235 -0.000000801 0.000001392 0.000001320 -0.000000593 -0.000000399 -0.000000081 0.000000141 -0.000000755 0.000000118 -0.000000867 -0.000000859 -0.000000542 -0.000001608 0.000002307 -0.000001072 -0.000000073 -0.000000360 -0.000000082 -0.000000001 -0.000000685 -0.000000139 -0.000000204 -0.000000710 0.000000056 -0.000001256 0.000000734 0.000000089 -0.000001219 -0.000004847 0.000000564 0.000004524 0.000005232 0.000000750 -0.000001223 0.000007306 0.000007472 0.000000139 -0.000000152 -0.000000089 -0.000000576 -0.000003821 0.000000469 -0.000003494 0.000000607 -0.000003103 0.000003284 0.000007233 -0.000001486 0.000003999 0.000002400 -0.000003528 0.000014048 0.000009580 -0.000002628 297.84656999999993 AuxInfo=1/0/N:28,32,3,5,2,1,4,9,13,36,12;15,19,23,14/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:36nC3C3C3C3C3HHHB4HHNIC3CHHHCHHHCHHHHCHHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s9;;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;;s28;s28;s28;;s32;s32;s32;s4s28s32;/rC:1.9539,-.758,1.074;1.8765,-.905,-1.2264;2.9299,-.0314,-1.367;3.5451,.528,-.2179;3.0106,.1219,1.0316;1.5141,-1.0778,2.0196;3.2631,.2135,-2.3731;3.4093,.4912,1.9738;.1278,-2.2248,.0729;.097,-2.9328,-.9127;.1655,-2.801,1.1407;1.3861,-1.2725,-.0302;-1.7024,-.8592,.0462;-4.4438,1.4565,-.02;-4.7884,1.317,1.4262;-3.9465,1.6121,2.0729;-5.652,1.9556,1.7111;-5.0617,.2801,1.6785;-3.6325,2.6294,-.4629;-2.8435,2.8734,.2666;-3.1495,2.442,-1.4354;-4.2534,3.5432,-.583;-5.2389,.7007,-1.0331;-4.6891,.5948,-1.982;-5.4942,-.3095,-.6753;-6.1977,1.2091,-1.2719;1.3759,-1.3406,-2.0921;5.0852,1.7929,-1.6086;5.9128,2.4986,-1.4772;5.4663,.9284,-2.177;4.3091,2.2909,-2.2133;5.1694,1.9529,.8945;5.5917,1.166,1.5413;5.9831,2.6328,.6193;4.4334,2.5268,1.4817;4.5804,1.3984,-.3083; Gaussian 16 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C11H21BIN2)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:28,32,3,5,2,1,4,9,13,36,12;15,19,23,14/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:36nC3C3C3C3C3HHHB4HHNIC3CHHHCHHHCHHHHCHHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s9;;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;;s28;s28;s28;;s32;s32;s32;s4s28s32;/rC:1.9539,-.758,1.074;1.8765,-.905,-1.2264;2.9299,-.0314,-1.367;3.5451,.528,-.2179;3.0106,.1219,1.0316;1.5141,-1.0778,2.0196;3.2631,.2135,-2.3731;3.4093,.4912,1.9738;.1278,-2.2248,.0729;.097,-2.9328,-.9127;.1655,-2.801,1.1407;1.3861,-1.2725,-.0302;-1.7024,-.8592,.0462;-4.4438,1.4565,-.02;-4.7884,1.317,1.4262;-3.9465,1.6121,2.0729;-5.652,1.9556,1.7111;-5.0617,.2801,1.6785;-3.6325,2.6294,-.4629;-2.8435,2.8734,.2666;-3.1495,2.442,-1.4354;-4.2534,3.5432,-.583;-5.2389,.7007,-1.0331;-4.6891,.5948,-1.982;-5.4942,-.3095,-.6753;-6.1977,1.2091,-1.2719;1.3759,-1.3406,-2.0921;5.0852,1.7929,-1.6086;5.9128,2.4986,-1.4772;5.4663,.9284,-2.177;4.3091,2.2909,-2.2133;5.1694,1.9529,.8945;5.5917,1.166,1.5413;5.9831,2.6328,.6193;4.4334,2.5267,1.4817;4.5804,1.3984,-.3083; chk=102_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 33 34 35 36 12 12 12 12 12 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 1 12 1 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 0 0 0 0 0 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "102_tBuI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 878 A 778 A 778 1180 878 66 65 1112.6525152896 36 36 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0238477294 0.000000 2.306421 0.000000 2.727490 1.375694 0.000000 2.419689 2.419670 1.418416 0.000000 1.375703 2.727473 2.404856 1.418422 0.000000 1.090747 3.270724 3.816850 3.421960 2.157461 0.000000 3.813167 2.118569 1.087721 2.196202 3.415256 4.901186 0.000000 2.118600 3.813156 3.415245 2.196186 1.087725 2.460837 4.358180 0.000000 2.547229 2.547193 3.838776 4.397805 3.838803 2.650873 4.664551 4.664622 0.000000 3.482062 2.716106 4.080439 4.934520 4.647593 3.747979 4.696380 5.570202 1.213912 0.000000 2.716021 3.482178 4.647704 4.934567 4.080402 2.358147 5.570322 4.696334 1.213907 2.058669 0.000000 1.344026 1.344030 2.389678 2.817496 2.389672 2.063002 3.349629 3.349643 1.581437 2.279738 2.279758 0.000000 3.799320 3.798710 4.913297 5.434207 4.913805 3.779957 5.626672 5.627503 2.283648 2.908120 2.908189 3.116984 0.000000 6.857876 6.854025 7.641914 8.045117 7.645542 6.788183 8.153357 8.159536 5.870204 6.378184 6.381143 6.437004 3.589131 0.000000 7.063133 7.509623 8.318170 8.530731 7.899878 6.768283 8.970963 8.257390 6.208433 6.884660 6.448360 6.852117 4.020412 1.493205 0.000000 6.436529 7.150379 7.862452 7.908681 7.190657 6.087430 8.584879 7.441368 5.943135 6.776361 6.103521 6.417193 3.905173 2.156788 1.101858 0.000000 8.100537 8.572651 9.331221 9.505078 8.880571 7.787853 9.959617 9.182648 7.318832 7.989490 7.536223 7.936506 5.127810 2.169275 1.111205 1.776994 0.000000 7.117672 7.614569 8.557901 8.816775 8.099704 6.723257 9.258594 8.478805 5.981896 6.606751 6.091507 6.848707 3.904780 2.156540 1.101651 1.781399 1.776766 0.000000 6.711500 6.589696 7.138793 7.482970 7.256172 6.811350 7.552125 7.752216 6.163604 6.711916 6.818069 6.371719 4.019316 1.493322 2.574273 2.750227 3.042785 3.485306 0.000000 6.070739 6.227656 6.666218 6.822799 6.513572 6.137964 7.164719 6.905604 5.904042 6.614339 6.482106 5.930132 3.909361 2.156546 2.747647 2.463814 3.288870 3.693140 1.101911 0.000000 6.525438 6.042060 6.563611 7.068503 7.029613 6.787906 6.853195 7.645000 5.898681 6.300929 6.716760 6.028584 3.897092 2.156349 3.484287 3.692177 4.049661 4.245818 1.101915 1.782249 0.000000 7.731492 7.601050 8.061749 8.369101 8.190091 7.835296 8.413596 8.635319 7.272876 7.808565 7.921317 7.436448 5.126874 2.169738 3.046118 3.298064 3.120813 4.051637 1.111296 1.777101 1.777052 0.000000 7.635698 7.296923 8.208352 8.823502 8.523623 7.621409 8.620734 9.158450 6.211545 6.456726 6.796711 6.985029 4.013142 1.493197 2.574983 3.485355 3.045606 2.749692 2.573970 3.485334 2.749510 3.041990 0.000000 7.436266 6.776976 7.669371 8.421351 8.281920 7.569037 7.970912 9.013497 5.947674 6.041049 6.696986 6.648644 3.892052 2.156811 3.485219 4.245933 4.051868 3.692798 2.750166 3.695143 2.466044 3.292451 1.101795 0.000000 7.663840 7.415183 8.456960 9.089522 8.685050 7.547803 8.935587 9.323675 5.986185 6.180559 6.444962 6.977238 3.898760 2.156682 2.749538 3.693271 3.294031 2.464782 3.485351 4.247801 3.694035 4.048624 1.101629 1.781301 0.000000 8.707512 8.346499 9.211974 9.823320 9.554078 8.691176 9.576521 10.165857 7.322003 7.543726 7.898868 8.075546 5.120853 2.169024 3.045885 4.051910 3.123053 3.295224 3.041666 4.048123 3.292169 3.114978 1.111187 1.776895 1.776784 0.000000 3.270723 1.090746 2.157440 3.421935 3.816832 4.122363 2.460776 4.901175 2.650811 2.358366 3.748141 2.063005 3.778866 6.781234 7.578868 7.375118 8.644079 7.634549 6.595365 6.412797 5.934469 7.603769 7.003155 6.367248 7.089976 8.033213 0.000000 4.848612 4.209555 2.834042 2.430235 3.750654 5.844448 2.529640 4.163747 6.598905 6.906446 7.270930 5.056806 7.472851 9.666323 10.340410 9.754860 11.239850 10.772804 8.832371 8.218756 8.262010 9.556366 10.397664 9.854514 10.826514 11.302977 4.879674 0.000000 5.725981 5.285697 3.912868 3.327883 4.512825 6.660779 3.611829 4.712314 7.627536 7.977598 8.244405 6.066741 8.460873 10.510357 11.150821 10.516371 12.008507 11.632691 9.599944 8.936100 9.062536 10.258742 11.304439 10.783288 11.774820 12.180661 5.974985 1.095519 0.000000 5.074472 4.141418 2.830299 2.772971 4.120235 6.103753 2.324577 4.653118 6.595781 6.733247 7.281058 5.108849 7.715452 10.155824 10.876241 10.350332 11.823243 11.230494 9.413823 8.877331 8.779089 10.190696 10.768571 10.162737 11.131870 11.702405 4.678307 1.102616 1.776150 0.000000 5.064540 4.135866 2.830488 2.770073 4.113444 6.089139 2.331437 4.645445 6.565220 6.835291 7.372022 5.099780 7.153112 9.061997 9.846769 9.326684 10.711540 10.344169 8.139293 7.592692 7.500566 8.805816 9.751254 9.159607 10.258242 10.604220 4.669717 1.102663 1.776720 1.788001 0.000000 4.209598 4.848594 3.750638 2.430235 2.834076 4.879738 4.163752 2.529649 6.598943 7.270849 6.906476 5.056820 7.473222 9.669335 9.992240 9.198053 10.852176 10.396566 8.931650 8.090033 8.652842 9.669598 10.659124 10.358995 11.013368 11.595584 5.844419 2.509695 2.544671 3.251495 3.242354 0.000000 4.141754 5.074624 4.120333 2.773117 2.830612 4.678705 4.653161 2.324933 6.596091 7.281081 6.733645 5.109106 7.716267 10.160370 10.381861 9.563421 11.272697 10.691088 9.552222 8.700188 9.321871 10.348407 11.142110 10.882772 11.401189 12.120482 6.103871 3.251384 3.315067 3.727983 4.123962 1.102611 0.000000 5.285735 5.725951 4.512795 3.327878 3.912899 5.975048 4.712305 3.611841 7.627556 8.244338 7.977654 6.066746 8.461050 10.512485 10.881532 10.087209 11.705833 11.342188 9.676346 8.836946 9.362813 10.346981 11.506401 11.172108 11.918917 12.408682 6.660732 2.544660 2.101912 3.315340 3.307943 1.095519 1.776132 0.000000 4.135663 5.064409 4.113362 2.769963 2.830281 4.669500 4.645449 2.331138 6.565070 7.371845 6.834950 5.099608 7.153528 9.066666 9.300947 8.450338 10.104139 9.759244 8.297640 7.385786 8.125046 8.986423 10.159323 9.947313 10.547648 11.060658 6.089025 3.242479 3.308237 4.124091 3.704592 1.102665 1.787997 1.776719 0.000000 3.668707 3.668682 2.426757 1.355545 2.426774 4.577398 2.720744 2.720731 5.753122 6.263001 6.263055 4.173033 6.685474 9.028936 9.528327 8.855684 10.444622 9.907968 8.306083 7.590802 7.880991 9.094555 9.870698 9.453570 10.224852 10.822706 4.577362 1.449592 2.086126 2.120800 2.121100 1.449582 2.120800 2.086115 2.121102 0.000000 C11H21BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:28,32,3,5,2,1,4,9,13,36,12;15,19,23,14/E:(1,2)(3,4)(5,6);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.4;4.3/rA:36nC3C3C3C3C3HHHB4HHNIC3CHHHCHHHCHHHHCHHHCHHHN/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;s9;;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;;s28;s28;s28;;s32;s32;s32;s4s28s32;/rC:1.964,-1.0269,1.1509;1.9616,-1.0198,-1.1555;3.0578,-.19,-1.2034;3.6567,.2633,-.0002;3.0604,-.1975,1.2015;1.4771,-1.3864,2.0583;3.4372,.1037,-2.1795;3.4419,.0903,2.1786;.1099,-2.3368,-.0044;.0819,-2.9768,-1.0355;.0836,-2.9825,1.0231;1.413,-1.4407,-.003;-1.6544,-.8868,.0009;-4.2838,1.5561,.0008;-4.6854,1.3393,1.4226;-3.8544,1.5511,2.1144;-5.5287,1.9983,1.7214;-5.0142,.3023,1.5961;-3.405,2.7155,-.3363;-2.6321,2.8736,.4329;-2.8969,2.5691,-1.303;-3.9792,3.6637,-.4152;-5.0761,.9067,-1.0856;-4.4984,.8368,-2.0212;-5.3894,-.1113,-.8046;-6.0017,1.4747,-1.3209;1.4727,-1.3737,-2.0641;5.3008,1.5415,-1.2529;6.1544,2.1969,-1.0479;5.6622,.6987,-1.8651;4.5701,2.1142,-1.8477;5.3036,1.5338,1.2568;5.6666,.6872,1.8629;6.1565,2.1907,1.054;4.574,2.1025,1.8569;4.7329,1.0875,.0012; 0.7099790 0.1500271 0.1372615 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= 837 831 834 837 837 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -863.696222893600 -863.766401893164 -0.070178999564 -863.983768750146 -0.217366856982 -863.984555996744 -0.000787246598 -863.984599630930 -0.000043634185 -863.984613302205 -0.000013671275 -863.984613811616 -0.000000509411 -863.984613929983 -0.000000118368 -863.984613941285 -0.000000011301 -863.984613943315 -0.000000002031 -863.984613943757 -0.000000000442 -863.984613943825 -0.000000000067 -863.984613944 12 0.7551 6.762739116236e+02 -4.168922838522e+03 1.516035645395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571303244 LenY= 1570531482 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. 0.7551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C H H H B H H N I C C H H H C H H H C H H H H C H H H C H H H N 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 1 1 13 1 1 1 14 0.00010 0.00010 -0.00008 0.00005 -0.00008 -0.00002 0.00001 0.00001 0.00228 -0.00004 -0.00004 -0.00041 0.00009 0.09732 -0.02803 0.00616 0.02613 0.00609 -0.02822 0.00599 0.00616 0.02590 -0.02798 0.00619 0.00606 0.02614 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00007 0.11069 0.11052 -0.09161 0.05679 -0.09168 -0.07575 0.02994 0.03002 3.27630 -0.17369 -0.17308 -0.13191 0.07757 109.40581 -31.50916 27.51366 116.79387 27.20952 -31.72618 26.77660 27.55061 115.76199 -31.45290 27.64937 27.10042 116.85047 -0.07557 -0.02095 0.00094 0.05057 0.04812 -0.02095 0.05062 0.00094 0.04812 0.02333 0.03950 0.03944 -0.03269 0.02027 -0.03271 -0.02703 0.01068 0.01071 1.16907 -0.06198 -0.06176 -0.04707 0.02768 39.03871 -11.24325 9.81756 41.67496 9.70903 -11.32069 9.55456 9.83074 41.30676 -11.22318 9.86598 9.67010 41.69515 -0.02696 -0.00748 0.00033 0.01804 0.01717 -0.00748 0.01806 0.00033 0.01717 0.00833 0.03692 0.03687 -0.03056 0.01894 -0.03058 -0.02527 0.00999 0.01001 1.09286 -0.05794 -0.05773 -0.04400 0.02587 36.49385 -10.51032 9.17757 38.95824 9.07612 -10.58272 8.93171 9.18989 38.61404 -10.49156 9.22284 9.03973 38.97712 -0.02521 -0.00699 0.00031 0.01687 0.01605 -0.00699 0.01689 0.00031 0.01605 0.00778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.000707 0.000708 0.000566 0.000633 0.000565 0.000546 0.000470 0.000469 0.002753 -0.000021 -0.000022 0.000907 0.001137 0.345240 -0.004573 -0.009154 -0.001294 -0.003743 -0.003662 0.004957 0.001429 -0.005159 0.002924 -0.008524 0.000531 0.005185 0.000547 0.000313 0.000252 0.000266 0.000357 0.000313 0.000265 0.000251 0.000356 0.000514 0.000414 0.000413 -0.000509 0.000211 -0.000509 -0.000290 -0.000249 -0.000249 0.001735 0.000239 0.000245 -0.001395 0.000992 0.214391 -0.008984 -0.007567 -0.006797 -0.002577 0.012399 0.003454 -0.001238 0.012470 -0.006574 -0.005337 0.004241 -0.006523 -0.000290 -0.000172 -0.000124 -0.000147 -0.000192 -0.000172 -0.000147 -0.000124 -0.000192 0.000414 -0.001120 -0.001121 -0.000057 -0.000844 -0.000055 -0.000256 -0.000221 -0.000220 -0.004489 -0.000218 -0.000223 0.000488 -0.002128 -0.559631 0.013557 0.016721 0.008091 0.006320 -0.008738 -0.008411 -0.000190 -0.007310 0.003650 0.013860 -0.004771 0.001339 -0.000257 -0.000141 -0.000128 -0.000119 -0.000166 -0.000140 -0.000119 -0.000127 -0.000164 -0.000928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.001325 -0.001324 0.000229 -0.000877 0.000230 -0.000496 -0.000099 -0.000099 -0.006791 -0.001076 -0.001076 0.001067 -0.003173 -0.836828 -0.001116 -0.000503 -0.002523 0.004727 0.009888 0.012149 0.008105 0.004474 0.003994 0.000868 0.010174 0.001172 -0.000496 0.000018 0.000037 -0.000027 0.000047 0.000018 -0.000027 0.000037 0.000047 -0.001069 0.000231 -0.000239 -0.000152 -0.000003 0.000155 0.000409 -0.000201 0.000200 -0.000022 -0.000075 0.000072 0.000005 0.000003 0.003508 -0.010196 0.003018 -0.009518 -0.007381 -0.002741 0.002416 -0.008543 -0.001240 0.012807 0.004821 0.005436 0.010765 -0.000412 -0.000077 -0.000049 -0.000091 -0.000124 0.000078 0.000090 0.000049 0.000125 -0.000004 -0.000031 0.000042 0.000034 0.000004 -0.000039 -0.000172 0.000045 -0.000045 0.000021 0.000665 -0.000664 -0.000009 -0.000003 -0.003241 -0.000330 0.000842 0.002047 -0.010655 -0.005362 0.003675 -0.008989 -0.004324 0.005756 0.007050 0.008169 0.002227 0.000172 -0.000012 -0.000011 0.000003 -0.000022 0.000011 -0.000004 0.000011 0.000022 0.000005 -0.2499 -0.1896 0.9495 0.6179 0.7238 0.3071 0.7455 -0.6635 0.0637 -0.0012 -7.0E-4 0.0019 -0.158 -0.098 0.256 -0.056 -0.035 0.091 -0.053 -0.033 0.085 1 C 13 0.2493 0.1828 0.951 0.6178 0.7262 -0.3015 0.7457 -0.6627 -0.0681 -0.0012 -7.0E-4 0.0019 -0.158 -0.098 0.256 -0.056 -0.035 0.091 -0.053 -0.033 0.085 2 C 13 -0.2135 0.9684 -0.129 0.1696 0.1668 0.9713 0.9621 0.1855 -0.1998 -6.0E-4 -1.0E-4 6.0E-4 -0.076 -0.01 0.086 -0.027 -0.004 0.031 -0.025 -0.003 0.029 3 C 13 -4.0E-4 -0.0036 1.0 0.619 0.7854 0.0031 0.7854 -0.619 -0.002 -8.0E-4 -5.0E-4 0.0013 -0.113 -0.064 0.178 -0.04 -0.023 0.063 -0.038 -0.021 0.059 4 C 13 -0.2158 0.9665 0.1388 -0.1704 -0.1772 0.9693 0.9615 0.1855 0.2029 -6.0E-4 -1.0E-4 6.0E-4 -0.076 -0.01 0.086 -0.027 -0.004 0.031 -0.025 -0.003 0.029 5 C 13 0.4602 0.8769 -0.139 -0.25 0.2782 0.9274 0.8519 -0.392 0.3472 -5.0E-4 -4.0E-4 9.0E-4 -0.279 -0.223 0.502 -0.1 -0.08 0.179 -0.093 -0.074 0.168 6 H 1 0.1376 -0.5778 0.8045 0.2591 0.8049 0.5338 0.956 -0.135 -0.2605 -3.0E-4 -3.0E-4 5.0E-4 -0.153 -0.134 0.288 -0.055 -0.048 0.103 -0.051 -0.045 0.096 7 H 1 -0.1342 0.5879 0.7978 0.2612 0.7976 -0.5438 0.9559 -0.1354 0.2606 -3.0E-4 -3.0E-4 5.0E-4 -0.153 -0.133 0.287 -0.055 -0.048 0.102 -0.051 -0.045 0.096 8 H 1 0.6802 0.7331 0.0013 8.0E-4 -0.0025 1.0 0.7331 -0.6802 -0.0022 -0.0046 -0.0045 0.0091 -0.782 -0.769 1.55 -0.279 -0.274 0.553 -0.261 -0.256 0.517 9 B 11 0.6066 0.6709 -0.4266 0.5399 0.0462 0.8404 -0.5835 0.7402 0.3342 -0.0012 -2.0E-4 0.0014 -0.617 -0.123 0.74 -0.22 -0.044 0.264 -0.206 -0.041 0.247 10 H 1 0.607 0.669 0.4288 -0.5399 -0.0487 0.8403 -0.5831 0.7416 -0.3316 -0.0012 -2.0E-4 0.0014 -0.617 -0.123 0.74 -0.22 -0.044 0.264 -0.206 -0.041 0.247 11 H 1 -0.3651 0.9309 0.0044 -4.0E-4 -0.0048 1.0 0.931 0.3651 0.0021 -0.0018 5.0E-4 0.0013 -0.07 0.019 0.051 -0.025 0.007 0.018 -0.023 0.006 0.017 12 N 14 -0.0099 -0.0091 0.9999 0.6989 0.7151 0.0135 0.7151 -0.699 7.0E-4 -0.0021 -0.0021 0.0042 -0.229 -0.227 0.456 -0.082 -0.081 0.163 -0.076 -0.076 0.152 13 I 127 -0.0217 -0.0192 0.9996 0.6786 0.7339 0.0288 0.7341 -0.679 0.0028 -0.5596 -0.5596 1.1192 -75.099 -75.088 150.187 -26.797 -26.793 53.591 -25.05 -25.047 50.097 14 C 13 0.6695 0.6811 0.2965 -0.6195 0.7322 -0.283 -0.4098 0.0058 0.9121 -0.0102 -0.0079 0.0181 -1.372 -1.062 2.434 -0.49 -0.379 0.868 -0.458 -0.354 0.812 15 C 13 0.9541 0.2752 -0.1179 -0.277 0.9609 0.0011 0.1136 0.0316 0.993 -0.0097 -0.0074 0.0171 -5.16 -3.96 9.12 -1.841 -1.413 3.254 -1.721 -1.321 3.042 16 H 1 0.6479 0.7049 0.2886 -0.5484 0.6947 -0.4655 -0.5286 0.1433 0.8367 -0.0083 -0.0062 0.0145 -4.417 -3.295 7.713 -1.576 -1.176 2.752 -1.473 -1.099 2.573 17 H 1 0.0602 0.8179 0.5723 0.9199 -0.268 0.2863 -0.3876 -0.5092 0.7685 -0.0097 -0.0074 0.0171 -5.167 -3.958 9.125 -1.844 -1.412 3.256 -1.724 -1.32 3.044 18 H 1 0.1794 0.1528 0.9718 0.8892 -0.4479 -0.0937 0.4209 0.8809 -0.2163 -0.0101 -0.0084 0.0184 -1.354 -1.121 2.475 -0.483 -0.4 0.883 -0.452 -0.374 0.825 19 C 13 0.2409 -0.4607 0.8542 0.6575 -0.5699 -0.4928 0.7139 0.6804 0.1656 -0.0097 -0.0074 0.0171 -5.182 -3.94 9.122 -1.849 -1.406 3.255 -1.729 -1.314 3.043 20 H 1 -0.0095 0.7316 0.6816 0.7998 -0.4035 0.4443 0.6001 0.5494 -0.5813 -0.0097 -0.0074 0.0171 -5.185 -3.952 9.137 -1.85 -1.41 3.26 -1.73 -1.318 3.048 21 H 1 0.1402 0.1731 0.9749 0.9631 -0.2524 -0.0937 0.2298 0.952 -0.2021 -0.0083 -0.0062 0.0145 -4.405 -3.314 7.719 -1.572 -1.183 2.754 -1.469 -1.105 2.575 22 H 1 -0.508 -0.5223 0.685 -0.5501 0.8086 0.2086 0.6628 0.2708 0.6981 -0.0102 -0.0078 0.018 -1.374 -1.047 2.421 -0.49 -0.374 0.864 -0.458 -0.349 0.808 23 C 13 0.9332 0.2434 -0.2642 -0.3072 0.922 -0.2358 0.1862 0.3012 0.9352 -0.0097 -0.0074 0.0171 -5.155 -3.963 9.119 -1.84 -1.414 3.254 -1.72 -1.322 3.042 24 H 1 0.1553 -0.5821 0.7981 0.8058 -0.3927 -0.4432 0.5714 0.712 0.4081 -0.0097 -0.0074 0.0171 -5.161 -3.957 9.118 -1.842 -1.412 3.254 -1.721 -1.32 3.041 25 H 1 -0.4996 -0.5331 0.6828 -0.4175 0.8388 0.3494 0.759 0.1105 0.6416 -0.0083 -0.0062 0.0145 -4.416 -3.297 7.713 -1.576 -1.176 2.752 -1.473 -1.1 2.573 26 H 1 0.4638 0.8723 0.1548 0.2434 -0.2934 0.9245 0.8519 -0.3911 -0.3484 -5.0E-4 -4.0E-4 9.0E-4 -0.279 -0.224 0.504 -0.1 -0.08 0.18 -0.093 -0.075 0.168 27 H 1 0.0233 0.9317 0.3626 0.1669 -0.3612 0.9174 0.9857 0.0392 -0.1639 -2.0E-4 -2.0E-4 3.0E-4 -0.024 -0.02 0.044 -0.008 -0.007 0.016 -0.008 -0.007 0.015 28 C 13 0.0546 0.5359 0.8425 -0.1501 0.8386 -0.5236 0.9872 0.0978 -0.1262 -1.0E-4 -1.0E-4 3.0E-4 -0.074 -0.066 0.14 -0.026 -0.024 0.05 -0.025 -0.022 0.047 29 H 1 0.1109 0.9684 0.2234 0.1966 -0.2417 0.9502 0.9742 -0.0615 -0.2172 -1.0E-4 -1.0E-4 3.0E-4 -0.08 -0.074 0.154 -0.028 -0.026 0.055 -0.027 -0.025 0.051 30 H 1 0.0844 0.7418 0.6653 0.2208 -0.665 0.7134 0.9717 0.0867 -0.2199 -2.0E-4 -2.0E-4 4.0E-4 -0.11 -0.098 0.208 -0.039 -0.035 0.074 -0.037 -0.033 0.069 31 H 1 0.021 0.9388 -0.3438 -0.1687 0.3423 0.9243 0.9854 0.0386 0.1655 -2.0E-4 -2.0E-4 3.0E-4 -0.024 -0.02 0.044 -0.008 -0.007 0.016 -0.008 -0.007 0.015 32 C 13 0.1054 0.9756 -0.1925 -0.2003 0.2104 0.9569 0.974 -0.0623 0.2176 -1.0E-4 -1.0E-4 3.0E-4 -0.079 -0.074 0.153 -0.028 -0.026 0.055 -0.026 -0.025 0.051 33 H 1 -0.0564 -0.5351 0.8429 -0.1505 0.8391 0.5227 0.987 0.0974 0.1279 -1.0E-4 -1.0E-4 3.0E-4 -0.074 -0.066 0.139 -0.026 -0.024 0.05 -0.025 -0.022 0.047 34 H 1 0.0821 0.7542 -0.6514 -0.2237 0.6509 0.7254 0.9712 0.0862 0.2222 -2.0E-4 -2.0E-4 4.0E-4 -0.109 -0.098 0.207 -0.039 -0.035 0.074 -0.036 -0.033 0.069 35 H 1 PT3722S Mon Dec 2 18:49:16 2024 -14.50689 -14.50220 -10.38689 -10.36216 -10.36214 -10.35512 -10.35510 -10.32485 -10.32485 -10.26630 -10.25364 -10.25190 -10.25141 -6.88523 -6.82603 -4.90137 -4.89527 -4.89503 -1.93623 -1.93433 -1.93409 -1.92882 -1.92882 -1.11129 -1.09477 -0.93764 -0.90534 -0.87990 -0.86503 -0.82493 -0.76694 -0.76383 -0.76274 -0.72905 -0.72121 -0.67706 -0.63720 -0.62983 -0.60410 -0.60008 -0.58998 -0.56670 -0.55364 -0.54008 -0.53570 -0.53204 -0.51389 -0.50926 -0.50454 -0.50334 -0.50282 -0.47230 -0.45267 -0.44775 -0.44658 -0.43987 -0.42372 -0.40297 -0.40274 -0.38900 -0.38022 -0.34906 -0.31046 -0.28271 -0.27627 -0.22333 0.00602 0.01967 0.08031 0.10983 0.11037 0.11573 0.12147 0.12956 0.14829 0.14837 0.15958 0.16652 0.16827 0.16933 0.17340 0.17513 0.17560 0.18117 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2024-12-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-863.9846139 S2=0.755104 S2-1=0. S2A=0.750021 RMSD=9.400e-09 Dipole=4.3886161,1.8945964,-0.2683529 Quadrupole=15.7100188,-12.9290707,-2.7809481,7.8852517,-1.1064474,0.3948595 PG=C01 [X(C11H21B1I1N2)] 0 1.9538654857 -0.7579890717 1.0740328137 0 1.87651024 -0.9049782001 -1.2263998002 0 2.9298905421 -0.0313909807 -1.3669982528 0 3.5451435946 0.5279728409 -0.2178768647 0 3.0105741939 0.1218548895 1.0316130437 0 1.514147615 -1.0778303845 2.0195906127 0 3.2630764878 0.2134714938 -2.3730635839 0 3.4093237606 0.4912232414 1.9737974923 0 0.1277735742 -2.2247928196 0.0729082151 0 0.0970022187 -2.9328210204 -0.912653163 0 0.1655030104 -2.8010484643 1.1406520044 0 1.3861262325 -1.2725019183 -0.0302115603 0 -1.7023893585 -0.8592009093 0.0462261683 0 -4.4437644736 1.4564710451 -0.0200256988 0 -4.7883953233 1.3170484342 1.4261594877 0 -3.9464811815 1.6120583079 2.0728756886 0 -5.6519968879 1.955626406 1.7110932245 0 -5.0617066556 0.2800987147 1.678491781 0 -3.63251888 2.6293925452 -0.4629098642 0 -2.8435036413 2.8734147457 0.2665534494 0 -3.1494643574 2.442016939 -1.4354146755 0 -4.2533654934 3.5432355675 -0.5829862182 0 -5.2389234904 0.7007333227 -1.0330509802 0 -4.6890963676 0.5948025453 -1.9819561958 0 -5.4941503406 -0.3094622176 -0.6753478237 0 -6.1976807017 1.2091224633 -1.2719286349 0 1.3758935327 -1.3405562872 -2.092067894 0 5.0851867204 1.7929180215 -1.6086404085 0 5.9127991087 2.4985612294 -1.4771606516 0 5.4662922446 0.928358867 -2.177021744 0 4.3091281808 2.290931589 -2.2132732639 0 5.1694143748 1.9528667036 0.8945360786 0 5.5917289648 1.1660097396 1.5412639324 0 5.9831202816 2.6327782327 0.6192830277 0 4.4333800947 2.5267500371 1.4817168302 0 4.5803807842 1.3983781214 -0.3083231022