Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 75 76 343 (5D, 7F) def2SVP 90 90 C1[X(C11H13BIN6)] C1[X(C11H13BIN6)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 353.8733699999999 0 2 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,17,18,9,10,14,13;21,25,29,20,19/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;/rA:32nC3C3BC3C3C3HHNNHHN2N2C2C2N1N1ICCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-3.4646,.6215,.0517;-2.345,1.215,-.4756;-1.863,-1.0368,-.2083;-1.1231,-2.3418,-.1689;-.5353,-4.5143,.2263;.5344,-3.9016,-.3285;-.66,-5.5446,.5452;1.5117,-4.3018,-.5811;-1.5718,-3.5907,.2838;.1802,-2.5945,-.61;-2.3691,-3.6951,.8938;.8404,-1.8631,-.8463;-1.3631,.2603,-.6499;-3.2221,-.7288,.2262;-4.6968,1.2472,.3875;-2.1597,2.5921,-.7806;-5.7101,1.7313,.6724;-1.972,3.7093,-1.0227;2.4284,.5424,-.7991;2.0131,.894,1.3712;1.3627,-.3675,1.9218;1.1676,-.211,2.9964;.4006,-.5844,1.4364;2.0152,-1.2465,1.8218;3.3586,1.1727,2.0281;3.8442,2.064,1.6065;3.1863,1.3559,3.1023;4.045,.3193,1.9355;1.0799,2.0938,1.4593;.8804,2.2983,2.5248;1.5212,2.9972,1.0164;.116,1.8971,.9721; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=5_a_tBuI.log chk=5_a_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 11 12 12 12 1 1 14 14 1 1 14 14 12 12 14 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 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 0 0 3 0 0 0 1 1 2 2 1 1 2 2 0 0 2 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 9 10 12 13 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 2 14 15 13 16 4 13 14 9 10 6 7 9 8 10 11 12 23 32 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.3726 1.383 1.4221 1.3806 1.4226 1.5006 1.4585 1.4598 1.4022 1.399 1.3519 1.0857 1.3895 1.0859 1.3831 1.0094 1.0132 2.6531 2.7382 1.1586 1.1585 2.2375 1.5224 1.523 1.5225 1.1034 1.0992 1.0993 1.0991 1.1033 1.0991 1.1032 1.0987 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 14 1 1 13 4 4 13 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 10 2 2 3 1 19 19 19 21 21 25 20 20 20 22 22 23 12 20 20 20 26 26 27 20 20 20 30 30 31 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 13 13 13 14 20 20 20 20 20 20 21 21 21 21 21 21 23 25 25 25 25 25 25 29 29 29 29 29 29 32 14 15 15 13 16 16 13 14 14 9 10 10 7 9 9 8 10 10 5 11 11 6 12 12 23 3 32 32 3 21 25 29 25 29 29 22 23 24 23 24 24 21 26 27 28 27 28 28 30 31 32 31 32 32 29 109.1235 127.3908 123.4853 109.2488 127.3844 123.3491 127.7578 129.3964 102.8047 128.7056 127.4572 103.824 129.9064 107.8138 122.2087 129.8379 108.0131 122.0983 109.8811 122.6848 123.058 110.1897 123.3736 124.2494 92.2528 109.4511 84.0307 122.5066 109.3711 107.4511 106.4493 107.0813 111.9039 111.7262 111.8619 108.0758 112.1905 112.093 107.6605 107.8713 108.7629 109.2667 111.9195 108.2041 111.9215 107.9237 108.7454 107.9722 108.2286 112.2352 111.7981 108.0309 107.649 108.7276 147.5934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 A58 A59 1 2 1 2 15 16 15 16 17 18 17 18 18 19 18 19 -1 -1 -2 -2 181.4544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.1919 180.1731 180.4407 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 14 14 15 15 2 15 1 1 16 16 13 13 14 14 4 4 14 14 4 13 3 3 10 10 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 4 6 10 2 3 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 25 20 22 24 20 30 31 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 10 10 12 13 13 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 29 29 29 2 2 2 2 14 14 13 13 13 13 4 4 4 4 13 13 13 13 14 14 9 9 9 9 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 12 12 23 32 32 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 23 23 23 32 32 32 13 16 13 16 3 3 3 32 3 32 9 10 9 10 2 32 2 32 1 1 5 11 5 11 6 12 6 12 8 10 8 10 4 11 4 11 4 12 4 12 23 23 21 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 12 12 12 13 13 13 -0.0099 -178.5045 179.7539 1.2593 0.1891 -179.5859 -0.1733 -122.5922 178.3947 55.9759 178.1405 -3.402 0.8799 179.3374 -177.5579 -82.149 0.2715 95.6804 177.502 -0.2773 -176.0185 -18.9146 5.2424 162.3463 176.2904 12.4948 -4.9491 -168.7448 0.0185 177.4246 -176.909 0.4971 -3.7057 -160.7075 179.0796 22.0778 2.8948 166.519 -179.4562 -15.832 50.1787 -111.348 129.2422 -177.1406 73.567 179.1288 -62.3304 60.3861 62.621 -178.8382 -56.1217 -63.6962 54.8447 177.5612 60.9283 179.7144 -61.4386 178.0403 -63.1735 55.6734 -55.7165 63.0697 -178.0834 -178.742 -59.6181 62.8662 63.8601 -177.0159 -54.5316 -62.4799 56.644 179.1284 82.9553 -158.2589 -41.6249 -11.4225 -130.1588 113.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 363 A 343 A 608 363 1522.7126916343 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 45 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00176 0.00218 0.00278 0.00464 0.00546 0.00911 0.01133 0.01237 0.01344 0.01508 0.01566 0.02134 0.02180 0.02280 0.02366 0.02458 0.02917 0.03338 0.03604 0.03879 0.03993 0.04347 0.04771 0.04966 0.05081 0.05157 0.05315 0.05373 0.05757 0.05917 0.06193 0.06814 0.07417 0.08439 0.09180 0.10351 0.10951 0.11169 0.11410 0.12569 0.13501 0.14777 0.15831 0.15983 0.15999 0.16009 0.16030 0.16067 0.17669 0.18115 0.20517 0.20898 0.21981 0.22982 0.24818 0.25438 0.26218 0.26787 0.29356 0.30094 0.31216 0.31483 0.31973 0.33318 0.33347 0.33376 0.33768 0.33785 0.33793 0.33824 0.33950 0.34911 0.35298 0.35323 0.35744 0.40530 0.41280 0.42046 0.42106 0.43083 0.46090 0.46273 0.47105 0.47304 0.48882 0.53549 0.66136 1.28738 1.28880 -5.45509882e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.80652 2.47248 2.71711 2.47528 2.71530 2.94648 2.72880 2.73208 2.53743 2.53141 2.57712 2.05070 2.59878 2.05109 2.59392 1.91923 1.94304 6.36138 4.65226 2.18849 2.18955 4.26695 2.87201 2.87498 2.87200 2.08537 2.07549 2.07734 2.07721 2.08483 2.07721 2.08538 2.07732 2.07548 1.94304 2.16719 2.17295 1.93878 2.19894 2.14547 2.12789 2.15459 2.00071 2.21595 2.22060 1.84663 2.28460 1.85332 2.14527 2.28338 1.86062 2.13918 1.93237 2.12627 2.22454 1.93183 2.14894 2.20242 2.27717 1.77224 1.85477 2.40608 1.77001 1.86587 1.84339 1.86585 1.96217 1.95530 1.96217 1.88100 1.93759 1.95447 1.87627 1.89033 1.92140 2.12069 1.95618 1.87978 1.95619 1.88401 1.90085 1.88402 1.88104 1.95454 1.93743 1.89037 1.87617 1.92152 2.59653 3.12380 3.11231 3.14153 3.14175 0.00016 -3.14125 -3.14142 0.00035 -0.00001 3.14156 -0.00021 2.58272 3.14121 -0.55904 3.14097 -0.00057 -0.00028 3.14136 -3.14107 0.86128 0.00022 -2.28061 3.14116 -0.00012 -3.14153 0.00002 0.00002 3.14158 3.14153 -0.00013 -0.00002 3.14151 0.00016 -3.14148 -3.14154 0.00001 -0.00002 -3.14157 3.14148 -0.00007 0.00001 -3.14151 3.14156 0.00004 0.51361 -2.62806 3.03246 1.47454 -2.55219 -3.13604 -1.08559 1.06982 1.13203 -3.10070 -0.94529 -1.09753 0.95292 3.10834 1.07185 -3.14156 -1.07176 3.10049 -1.11292 0.95688 -0.95677 1.11300 -3.10038 3.13679 -1.06896 1.08653 1.09827 -3.10749 -0.95199 -1.13129 0.94614 3.10163 0.64918 2.70252 -1.52506 0.70488 -1.34834 2.87919 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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4.26689 2.87200 2.87500 2.87200 2.08537 2.07548 2.07734 2.07721 2.08483 2.07721 2.08538 2.07733 2.07549 1.94305 2.16717 2.17297 1.93876 2.19893 2.14550 2.12798 2.15452 2.00068 2.21592 2.22063 1.84663 2.28458 1.85334 2.14526 2.28337 1.86062 2.13920 1.93236 2.12627 2.22456 1.93182 2.14886 2.20250 2.27741 1.77227 1.85505 2.40571 1.77001 1.86585 1.84342 1.86584 1.96214 1.95533 1.96216 1.88102 1.93761 1.95447 1.87623 1.89033 1.92141 2.12040 1.95617 1.87978 1.95618 1.88402 1.90085 1.88404 1.88103 1.95451 1.93746 1.89036 1.87621 1.92150 2.59652 3.12373 3.11238 3.14157 3.14170 0.00004 -3.14137 -3.14154 0.00024 -0.00000 3.14157 -0.00006 2.58265 3.14136 -0.55912 3.14115 -0.00024 -0.00015 -3.14154 -3.14127 0.86095 0.00006 -2.28091 3.14129 -0.00003 -3.14142 0.00018 0.00001 -3.14159 3.14141 -0.00028 -0.00001 3.14148 0.00009 -3.14155 -3.14156 -0.00001 0.00000 -3.14159 3.14154 -0.00005 0.00001 -3.14148 3.14157 0.00007 0.51339 -2.62831 3.03248 1.47455 -2.55213 -3.13636 -1.08594 1.06950 1.13170 -3.10105 -0.94562 -1.09786 0.95257 3.10801 1.07186 -3.14155 -1.07174 3.10049 -1.11292 0.95688 -0.95676 1.11302 -3.10036 3.13691 -1.06889 1.08658 1.09839 -3.10740 -0.95193 -1.13116 0.94623 3.10170 0.64946 2.70281 -1.52479 0.70497 -1.34829 2.87924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001463 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.470363e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 9 10 12 13 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 2 14 15 13 16 4 13 14 9 10 6 7 9 8 10 11 12 23 32 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.4851 1.3084 1.4378 1.3099 1.4369 1.5592 1.444 1.4458 1.3428 1.3396 1.3638 1.0852 1.3752 1.0854 1.3726 1.0156 1.0282 3.3663 2.4619 1.1581 1.1587 2.258 1.5198 1.5214 1.5198 1.1035 1.0983 1.0993 1.0992 1.1032 1.0992 1.1035 1.0993 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 1 1 13 4 4 13 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 10 2 2 3 1 19 19 19 21 21 25 20 20 20 22 22 23 12 20 20 20 26 26 27 20 20 20 30 30 31 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 13 13 13 14 20 20 20 20 20 20 21 21 21 21 21 21 23 25 25 25 25 25 25 29 29 29 29 29 29 32 14 15 15 13 16 16 13 14 14 9 10 10 7 9 9 8 10 10 5 11 11 6 12 12 23 3 32 32 3 21 25 29 25 29 29 22 23 24 23 24 24 21 26 27 28 27 28 28 30 31 32 31 32 32 29 111.328 124.1711 124.501 111.0838 125.9901 122.9261 121.9189 123.4487 114.6324 126.9645 127.2312 105.8043 130.8977 106.1877 122.9146 130.8281 106.6059 122.5661 110.7168 121.8262 127.457 110.6854 123.125 126.1896 130.4724 101.5419 106.2706 137.8582 101.4139 106.9062 105.6187 106.9051 112.424 112.0302 112.4241 107.7736 111.016 111.983 107.5022 108.3082 110.0883 121.5068 112.0808 107.7036 112.0813 107.946 108.9107 107.9467 107.7756 111.987 111.0065 108.3104 107.4965 110.0951 148.7704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 A57 A58 1 2 1 15 16 15 17 18 17 18 19 18 -1 -1 -2 178.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3222 179.9965 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 14 14 15 15 2 15 1 1 16 16 13 13 14 14 4 4 14 14 4 13 3 3 10 10 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 4 6 10 2 3 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 25 20 22 24 20 30 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 10 10 12 13 13 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 29 29 2 2 2 2 14 14 13 13 13 13 4 4 4 4 13 13 13 13 14 14 9 9 9 9 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 12 12 23 32 32 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 23 23 23 32 32 13 16 13 16 3 3 3 32 3 32 9 10 9 10 2 32 2 32 1 1 5 11 5 11 6 12 6 12 8 10 8 10 4 11 4 11 4 12 4 12 23 23 21 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 12 12 12 13 13 0.0092 -179.9805 -179.99 0.0203 -0.0008 179.9983 -0.0122 147.9791 179.9779 -32.0309 179.9646 -0.0326 -0.0163 -180.0135 -179.97 49.3479 0.0125 -130.6696 179.975 -0.0071 -179.9964 0.0014 0.0013 -180.0009 179.9967 -0.0073 -0.001 179.995 0.0089 -179.9935 -179.9971 0.0005 -0.0012 -179.9987 179.9934 -0.0042 0.0003 -179.9955 179.9982 0.0023 29.4279 -150.5767 173.7469 84.4851 -146.2296 -179.6819 -62.1997 61.2964 64.8608 -177.657 -54.1609 -62.8839 54.5984 178.0945 61.4123 -179.9982 -61.4075 177.645 -63.7655 54.8251 -54.8191 63.7704 -177.6389 179.7249 -61.2471 62.2537 62.9262 -178.0459 -54.545 -64.8184 54.2096 177.7104 37.1955 154.8431 -87.3795 40.3869 -77.2544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0255218850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,17,18,9,10,14,13;21,25,29,20,19/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;/rA:32nC3C3BC3C3C3HHNNHHN2N2C2C2N1N1ICCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-3.4646,.6215,.0518;-2.345,1.215,-.4756;-1.863,-1.0368,-.2083;-1.1231,-2.3418,-.1689;-.5353,-4.5143,.2263;.5344,-3.9016,-.3285;-.66,-5.5446,.5452;1.5117,-4.3017,-.5811;-1.5718,-3.5907,.2837;.1802,-2.5945,-.61;-2.3691,-3.6951,.8938;.8403,-1.8631,-.8463;-1.3631,.2603,-.6499;-3.2221,-.7288,.2262;-4.6968,1.2472,.3875;-2.1597,2.5921,-.7806;-5.7101,1.7313,.6724;-1.972,3.7093,-1.0227;2.4284,.5424,-.7991;2.0131,.894,1.3712;1.3627,-.3675,1.9218;1.1676,-.211,2.9964;.4006,-.5843,1.4363;2.0152,-1.2465,1.8218;3.3586,1.1727,2.0281;3.8442,2.064,1.6065;3.1863,1.3559,3.1023;4.045,.3193,1.9355;1.0799,2.0938,1.4593;.8804,2.2983,2.5248;1.5212,2.9972,1.0164;.116,1.8971,.9721; 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3.448789 5.776415 6.461159 3.749873 7.402750 3.909944 3.066618 1.519800 0.000000 5.450527 4.022215 5.193275 5.991198 7.918182 7.082678 8.990480 7.433417 7.308310 5.815115 7.866616 4.998513 3.826181 6.066242 6.324802 3.388471 7.149559 3.240162 4.077830 2.133423 1.103531 0.000000 4.414598 3.097508 3.662783 4.286821 6.169691 5.377466 7.235299 5.803833 5.583987 4.108828 6.183793 3.366299 2.462856 4.720120 5.555771 3.155305 6.551593 3.614634 3.202950 2.171015 1.098303 1.775684 0.000000 6.168569 4.858009 5.366922 5.744606 7.331599 6.358453 8.355040 6.528393 6.978067 5.276696 7.670113 4.415640 4.251344 6.461558 7.241849 4.679235 8.178167 4.821384 3.207554 2.183802 1.099281 1.785590 1.801127 0.000000 7.433320 5.976548 6.616816 6.939491 8.456327 7.315259 9.491573 7.304898 8.223047 6.279865 8.997711 5.266167 5.363567 7.795654 8.498705 5.562869 9.417208 5.452751 3.043486 1.521376 2.527524 2.786650 3.482864 2.765223 0.000000 8.031270 6.599995 7.114334 7.323568 8.705501 7.517478 9.711789 7.415049 8.567452 6.573571 9.378048 5.558779 5.925766 8.332187 9.124648 6.243708 10.057112 6.155270 3.179775 2.186354 3.491794 3.794061 4.333998 3.780604 1.099212 0.000000 7.517944 6.033523 7.007323 7.540223 9.225252 8.156945 10.284021 8.238027 8.860848 7.031736 9.563190 6.048763 5.649938 8.054205 8.439541 5.364219 9.264119 5.029236 4.059517 2.133671 2.776680 2.579739 3.780462 3.113880 1.103246 1.781217 0.000000 8.031546 6.600418 7.114193 7.322918 8.704241 7.516263 9.710334 7.413679 8.566499 6.572760 9.377136 5.558229 5.925963 8.332171 9.125090 6.244425 10.057673 6.156163 3.179732 2.186361 2.772069 3.137737 3.780816 2.554719 1.099213 1.788776 1.781226 0.000000 5.391978 3.995696 4.709217 5.263541 7.047103 6.127993 8.110868 6.409028 6.567507 4.918321 7.218901 4.051017 3.448361 5.776487 6.460365 3.748316 7.401771 3.908106 3.066595 1.519798 2.520389 2.761980 2.744351 3.485877 2.527524 2.772017 2.776721 3.491796 0.000000 5.450746 4.022057 5.194206 5.992838 7.920537 7.084812 8.993087 7.435559 7.310393 5.816790 7.868711 4.999700 3.826468 6.066998 6.324708 3.387483 7.149245 3.238590 4.077834 2.133452 2.762365 2.543976 3.088671 3.772808 2.786328 3.137145 2.579422 3.793861 1.103537 0.000000 6.167380 4.856384 5.366779 5.745833 7.334323 6.361020 8.358219 6.531236 6.980081 5.278289 7.672033 4.416486 4.250242 6.461104 7.240298 4.676986 8.176371 4.818927 3.207061 2.183842 3.485888 3.772721 3.760144 4.341779 2.765639 2.555120 3.114564 3.780899 1.099271 1.785611 0.000000 4.413500 3.095726 3.663054 4.288508 6.172482 5.380212 7.238355 5.806726 5.586214 4.110932 6.185840 3.367879 2.461872 4.719942 5.554291 3.152602 6.549892 3.611736 3.203359 2.170888 2.743799 3.087349 2.509013 3.759895 3.482795 3.780957 3.780219 4.333911 1.098295 1.775618 1.801186 0.000000 C11H13BIN6(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 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,17,18,9,10,14,13;21,25,29,20,19/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;/rA:32nC3C3BC3C3C3HHNNHHN2N2C2C2N1N1ICCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:3.7368,-.6411,-.0005;2.3939,-1.2753,-.0004;2.2131,.8519,-.0004;1.5299,2.2535,.0002;1.2161,4.4675,.0014;-.0092,3.8687,.0008;1.4942,5.5165,.0021;-1.0074,4.2949,.0008;2.1405,3.4494,.001;.216,2.5146,.0001;3.1525,3.534,.0012;-.503,1.7796,-.0005;1.4459,-.3714,-.0005;3.6466,.6642,-.0005;4.9751,-1.3719,-.0006;2.1269,-2.6872,.0001;5.9618,-1.9781,-.0008;1.8784,-3.8189,.0006;-2.822,.3864,-.0011;-2.156,-1.7712,.0011;-1.3325,-1.9782,1.2616;-.9943,-3.0286,1.2742;-.4367,-1.3428,1.2557;-1.9203,-1.7938,2.1721;-3.4352,-2.5947,.0018;-4.0464,-2.4094,-.8928;-3.1484,-3.66,.0029;-4.0466,-2.4076,.8959;-1.3323,-1.9807,-1.2588;-.9947,-3.0313,-1.2697;-1.9196,-1.7972,-2.1697;-.436,-1.3459,-1.2533; 0.3271451 0.1750461 0.1169692 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= 361 360 360 361 361 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 361 361 361 361 361 MxSgAt= 32 MxSgA2= 32. 1 0.7627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C B C C C H H N N H H N N C C N N I C C H H H C H H H C H H H 13 13 11 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.02577 0.02497 0.03792 -0.03459 0.00118 -0.00095 -0.00044 -0.00031 0.02888 0.02973 -0.00071 -0.00098 -0.01071 -0.01244 -0.02747 -0.02731 0.02136 0.02116 -0.00000 -0.00016 0.00231 -0.00005 -0.00003 0.00004 0.00021 0.00002 0.00000 -0.00000 -0.00027 0.00000 -0.00000 0.00003 28.97008 28.07207 54.39149 -38.88954 1.33175 -1.06967 -1.96741 -1.39077 9.33019 9.60484 -3.18313 -4.37752 -3.45973 -4.02022 -30.87687 -30.70106 6.90088 6.83784 -0.00013 -0.18105 2.59779 -0.21778 -0.15280 0.16521 0.23114 0.08768 0.00042 -0.00700 -0.30089 0.01267 -0.00855 0.13032 10.33725 10.01681 19.40824 -13.87675 0.47520 -0.38168 -0.70202 -0.49626 3.32925 3.42725 -1.13582 -1.56201 -1.23452 -1.43451 -11.01763 -10.95490 2.46240 2.43991 -0.00005 -0.06460 0.92695 -0.07771 -0.05452 0.05895 0.08248 0.03129 0.00015 -0.00250 -0.10736 0.00452 -0.00305 0.04650 9.66338 9.36383 18.14305 -12.97215 0.44422 -0.35680 -0.65626 -0.46391 3.11222 3.20383 -1.06178 -1.46018 -1.15404 -1.34100 -10.29942 -10.24077 2.30189 2.28086 -0.00004 -0.06039 0.86653 -0.07264 -0.05097 0.05511 0.07710 0.02925 0.00014 -0.00234 -0.10037 0.00423 -0.00285 0.04347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.074814 -0.080927 -0.067249 0.016453 -0.009161 -0.007796 -0.002552 0.002609 -0.039327 -0.063661 0.003915 0.002191 -0.038303 -0.041304 0.032594 -0.004394 -0.065354 -0.048753 0.001605 0.001427 0.004930 0.000417 0.004978 0.001296 0.000759 0.000530 0.000401 0.000691 0.000759 0.000281 0.000709 0.001500 -0.114608 -0.109480 -0.085745 0.028151 -0.013339 -0.010237 0.003602 -0.001184 -0.060729 -0.077856 -0.003572 0.000964 -0.059762 -0.043754 0.003993 0.041866 -0.072578 -0.093658 -0.000572 -0.000558 -0.003431 -0.001158 -0.003789 -0.000667 -0.000331 -0.000183 -0.000281 -0.000344 0.000060 -0.000126 0.000061 0.000430 0.189422 0.190407 0.152994 -0.044604 0.022501 0.018034 -0.001050 -0.001425 0.100056 0.141516 -0.000343 -0.003155 0.098065 0.085058 -0.036588 -0.037473 0.137932 0.142411 -0.001034 -0.000869 -0.001499 0.000741 -0.001189 -0.000629 -0.000427 -0.000347 -0.000120 -0.000346 -0.000819 -0.000155 -0.000771 -0.001930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.024195 0.024871 0.022172 -0.010581 0.003867 0.000425 0.000442 -0.002045 0.028801 0.012398 0.002693 0.006241 0.006219 0.011720 -0.018851 0.006176 0.025269 0.009242 0.000574 0.000855 0.000975 0.000129 0.000343 -0.000381 0.000460 0.000365 0.000287 0.000179 0.001056 0.000786 0.000943 0.002354 -0.115971 -0.113006 -0.089901 0.024918 -0.018198 -0.009997 -0.000333 0.000802 -0.092895 -0.073324 0.005858 0.002700 -0.050166 -0.048082 0.025649 0.016196 -0.085977 -0.079299 0.000401 -0.000845 -0.004486 -0.001593 -0.005534 -0.001407 -0.000534 -0.000285 -0.000549 -0.000389 -0.000935 -0.001105 -0.000568 -0.001816 -0.062705 -0.056791 -0.059150 0.015984 -0.009629 -0.003931 0.001930 -0.000404 -0.059181 -0.048742 0.001622 0.002361 -0.029375 -0.022626 0.003255 0.017430 -0.040859 -0.039474 0.000182 -0.000246 -0.000688 -0.000367 -0.000615 -0.000211 -0.000184 -0.000099 -0.000205 -0.000077 -0.000522 -0.000720 -0.000291 -0.001112 -0.1217 0.9812 0.1497 0.93 0.0601 0.3625 -0.3467 -0.1834 0.9199 -0.1272 -0.1185 0.2456 -17.066 -15.896 32.962 -6.09 -5.672 11.762 -5.693 -5.302 10.995 1 C 13 0.7596 -0.6308 0.1585 0.5563 0.7563 0.3442 -0.337 -0.1733 0.9254 -0.1252 -0.117 0.2422 -16.795 -15.704 32.5 -5.993 -5.604 11.597 -5.602 -5.238 10.841 2 C 13 -0.6426 0.7646 -0.0495 0.6923 0.607 0.3902 -0.3284 -0.2165 0.9194 -0.1006 -0.0985 0.199 -17.216 -16.862 34.078 -6.143 -6.017 12.16 -5.743 -5.625 11.367 3 B 11 -0.3391 -0.2128 0.9164 0.8088 0.4315 0.3995 -0.4805 0.8766 0.0258 -0.0575 0.0231 0.0344 -7.721 3.102 4.619 -2.755 1.107 1.648 -2.575 1.035 1.541 4 C 13 0.8642 0.2294 0.4477 -0.3015 0.9486 0.0959 -0.4027 -0.2178 0.889 -0.0176 -0.0155 0.0331 -2.357 -2.086 4.442 -0.841 -0.744 1.585 -0.786 -0.696 1.482 5 C 13 0.7363 0.5938 0.3243 -0.5972 0.7957 -0.1012 -0.3182 -0.1192 0.9405 -0.0119 -0.0101 0.0219 -1.591 -1.35 2.941 -0.568 -0.482 1.049 -0.531 -0.45 0.981 6 C 13 0.911 -0.176 0.373 -0.4101 -0.2895 0.8649 0.0442 0.9408 0.336 -0.0028 -0.0015 0.0043 -1.48 -0.821 2.301 -0.528 -0.293 0.821 -0.494 -0.274 0.767 7 H 1 0.3839 0.9183 0.0966 -0.1977 -0.0204 0.9801 0.902 -0.3953 0.1737 -0.0021 -0.0016 0.0037 -1.11 -0.842 1.953 -0.396 -0.301 0.697 -0.37 -0.281 0.651 8 H 1 0.8752 0.1077 0.4716 -0.2242 0.9542 0.1982 -0.4287 -0.2792 0.8592 -0.0858 -0.0798 0.1656 -3.311 -3.077 6.388 -1.181 -1.098 2.279 -1.104 -1.026 2.131 9 N 14 0.5925 0.7301 0.3406 0.7487 -0.655 0.1017 -0.2973 -0.1948 0.9347 -0.0905 -0.0845 0.175 -3.492 -3.258 6.749 -1.246 -1.162 2.408 -1.165 -1.087 2.251 10 N 14 -0.5681 0.6178 0.5437 0.208 0.747 -0.6314 0.7962 0.2456 0.5529 -0.0046 -0.0042 0.0088 -2.465 -2.237 4.702 -0.88 -0.798 1.678 -0.822 -0.746 1.569 11 H 1 -0.692 0.7116 0.1215 -0.1246 -0.2835 0.9508 0.7111 0.6428 0.2848 -0.0047 -0.0042 0.0089 -2.508 -2.247 4.756 -0.895 -0.802 1.697 -0.837 -0.75 1.586 12 H 1 0.2192 0.9465 0.237 0.9269 -0.2779 0.2524 -0.3047 -0.1643 0.9382 -0.0657 -0.0538 0.1195 -2.533 -2.076 4.609 -0.904 -0.741 1.645 -0.845 -0.692 1.537 13 N 14 0.9103 -0.3278 0.2526 0.2638 0.93 0.2561 -0.3188 -0.1665 0.9331 -0.0589 -0.0467 0.1055 -2.27 -1.8 4.07 -0.81 -0.642 1.452 -0.757 -0.6 1.358 14 N 14 -0.3419 -0.186 0.9211 0.2894 0.9117 0.2916 0.8941 -0.3663 0.2579 -0.0468 -9.0E-4 0.0477 -6.275 -0.127 6.403 -2.239 -0.045 2.285 -2.093 -0.043 2.136 15 C 13 -0.3351 -0.16 0.9285 0.9235 -0.2511 0.29 0.1867 0.9546 0.2319 -0.0463 -0.001 0.0473 -6.216 -0.132 6.348 -2.218 -0.047 2.265 -2.073 -0.044 2.118 16 C 13 0.8731 -0.4236 0.2413 0.3454 0.8868 0.3069 -0.3441 -0.1846 0.9206 -0.1014 -0.0769 0.1783 -3.91 -2.965 6.875 -1.395 -1.058 2.453 -1.304 -0.989 2.293 17 N 14 0.136 0.9699 0.202 0.933 -0.194 0.3031 -0.3331 -0.1472 0.9313 -0.1006 -0.0764 0.177 -3.879 -2.948 6.827 -1.384 -1.052 2.436 -1.294 -0.983 2.277 18 N 14 -0.0956 -0.2242 0.9699 -0.2685 0.944 0.1917 0.9585 0.2421 0.1504 -0.0011 -7.0E-4 0.0018 -0.12 -0.075 0.195 -0.043 -0.027 0.07 -0.04 -0.025 0.065 19 I 127 0.3412 -0.1047 0.9341 -0.2749 0.9392 0.2057 0.8989 0.327 -0.2917 -0.0011 -9.0E-4 0.002 -0.154 -0.116 0.27 -0.055 -0.041 0.096 -0.051 -0.039 0.09 20 C 13 0.3656 0.4481 0.8158 -0.293 0.8873 -0.3561 0.8835 0.1088 -0.4556 -0.0039 -0.0035 0.0074 -0.522 -0.467 0.988 -0.186 -0.166 0.353 -0.174 -0.156 0.33 21 C 13 0.3113 0.8613 0.4015 0.6808 -0.4969 0.5381 -0.663 -0.1059 0.7411 -0.0013 -9.0E-4 0.0022 -0.684 -0.5 1.184 -0.244 -0.178 0.422 -0.228 -0.167 0.395 22 H 1 0.4443 0.4133 0.7948 -0.2497 0.9092 -0.3332 0.8604 0.0504 -0.5072 -0.0046 -0.0037 0.0083 -2.456 -1.951 4.407 -0.876 -0.696 1.573 -0.819 -0.651 1.47 23 H 1 0.4518 0.3958 0.7995 -0.1098 0.914 -0.3905 0.8854 -0.0886 -0.4564 -0.0015 -5.0E-4 0.0021 -0.815 -0.284 1.099 -0.291 -0.101 0.392 -0.272 -0.095 0.367 24 H 1 0.3436 0.0489 0.9378 -0.3177 0.9458 0.0671 0.8837 0.321 -0.3406 -6.0E-4 -5.0E-4 0.0011 -0.085 -0.067 0.152 -0.03 -0.024 0.054 -0.028 -0.022 0.051 25 C 13 0.3105 -0.0778 0.9474 -0.3305 0.9256 0.1843 0.8913 0.3704 -0.2617 -4.0E-4 -3.0E-4 8.0E-4 -0.231 -0.178 0.408 -0.082 -0.063 0.146 -0.077 -0.059 0.136 26 H 1 0.4688 0.2144 0.8569 -0.3635 0.931 -0.034 0.805 0.2956 -0.5144 -5.0E-4 -4.0E-4 9.0E-4 -0.251 -0.206 0.457 -0.09 -0.073 0.163 -0.084 -0.069 0.152 27 H 1 0.2909 0.1523 0.9446 -0.1988 0.9753 -0.096 0.9359 0.1598 -0.3139 -5.0E-4 -4.0E-4 9.0E-4 -0.255 -0.199 0.454 -0.091 -0.071 0.162 -0.085 -0.066 0.152 28 H 1 0.4042 0.0383 0.9139 -0.5002 0.8457 0.1858 0.7658 0.5322 -0.361 -0.0013 -7.0E-4 0.0019 -0.168 -0.091 0.259 -0.06 -0.033 0.093 -0.056 -0.03 0.087 29 C 13 0.5815 0.1288 0.8033 -0.4637 0.8638 0.1972 0.6684 0.4872 -0.562 -0.0011 -7.0E-4 0.0018 -0.571 -0.38 0.952 -0.204 -0.136 0.34 -0.191 -0.127 0.317 30 H 1 0.3483 -0.0543 0.9358 -0.5018 0.8325 0.235 0.7918 0.5514 -0.2627 -0.001 -6.0E-4 0.0016 -0.515 -0.314 0.829 -0.184 -0.112 0.296 -0.172 -0.105 0.277 31 H 1 -3.02139025e+00 4.90170024e+00 1.16265990e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 5 6 6 6 1 1 7 7 1 1 7 7 6 6 7 7 53 6 6 1 1 1 6 1 1 1 6 1 1 1 -0.025499722 -0.113540712 0.031099952 0.106535719 -0.041090266 -0.031261691 -0.051199211 0.092480636 -0.000127176 0.039658903 -0.071837061 -0.005642581 -0.017278783 0.003089817 0.000267355 0.003205124 0.012741993 -0.009282177 -0.000323881 0.000273428 0.000935933 0.000439250 0.000767384 0.000429314 0.038549533 0.034382024 -0.006721016 -0.044357850 -0.010449334 0.029297508 -0.011160485 0.002192874 -0.003920046 0.002481780 0.011656162 -0.007312323 0.011093039 0.055859034 -0.012633567 -0.050479358 0.021542875 0.015534489 -0.009157683 -0.002717823 0.003727102 0.007340482 0.005327128 -0.003575251 0.001652692 0.001297451 -0.000779764 -0.001814111 -0.000151729 0.000717755 0.000025103 -0.002447064 0.001414968 -0.000061414 0.000988327 -0.004538568 -0.000253930 -0.000275218 0.001398975 -0.000258659 -0.000522129 0.000181950 0.000122302 0.002751077 -0.000323074 0.001180608 -0.000166375 0.000377002 -0.000542220 -0.000900584 0.000996317 -0.000248565 -0.000211930 -0.000165822 0.000170757 0.000248001 0.000355096 0.000298422 0.000052199 -0.000142570 -0.001550724 -0.000446666 0.000925277 0.000519783 0.000289507 0.000628507 0.000268075 -0.000284957 -0.000025786 0.000645024 -0.000898067 -0.001836089 0.113540712 0.024987460 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7620 0.7609 0.7612 0.7613 0.7613 0.7614 0.7614 0.7614 0.7610 0.7611 0.7611 0.7610 0.7611 0.7609 0.7611 0.7611 0.7611 0.7610 0.7611 0.7610 0.7608 0.7609 0.7609 0.7607 0.7609 0.7608 0.7609 0.7610 0.7611 0.7608 0.7609 0.7609 0.7602 0.7608 0.7607 0.7607 0.7607 0.7608 0.7608 0.7608 0.7608 0.7608 0.7608 open 1 1 1 -1077.30779548057 -1077.30780280322 -0.000007322655 -1077.30780331650 -0.000000513282 -1077.30780334791 -0.000000031402 -1077.30780335173 -0.000000003827 -1077.30780335260 -0.000000000866 -1077.30780335280 -0.000000000202 -1077.30780335284 -0.000000000036 -1077.30780335286 -0.000000000020 -1077.30780335288 -0.000000000017 -1077.30780335 10 0.7608 8.850170574658e+02 -5.453408266240e+03 1.984033742167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591534 LenY= 1572459324 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. 0.7608 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C B C C C H H N N H H N N C C N N I C C H H H C H H H C H H H 13 13 11 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.02937 0.03416 0.03930 -0.02931 0.00061 -0.00088 -0.00033 -0.00023 0.01614 0.01718 -0.00084 -0.00086 -0.01280 -0.01237 -0.03089 -0.03286 0.02356 0.02524 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00001 33.02199 38.39770 56.37461 -32.94897 0.69029 -0.98786 -1.46212 -1.01278 5.21502 5.54990 -3.76002 -3.83100 -4.13617 -3.99720 -34.72505 -36.94096 7.61356 8.15528 -0.00011 0.00328 0.02631 0.00668 0.03808 -0.01191 -0.02731 0.00136 -0.00525 0.00132 0.02437 0.00582 -0.01201 0.03832 11.78307 13.70125 20.11586 -11.75701 0.24631 -0.35249 -0.52172 -0.36139 1.86085 1.98034 -1.34167 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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) 0 2-A -1077.3078034 0.760812 0. 0.750102 4.304E-9 8.926E-6 -24.6783578,17.662003,7.0163548,22.271886,3.3510479,8.7343784 C01 [X(C11H13B1I1N6)] 2.2584923 -4.0489714 -1.0720852 0.000015799 0.000021751 0.000016091 -0.000011058 0.000009175 -0.000006470 0.000023267 0.000003118 0.000000492 -0.000002957 0.000013777 -0.000007995 0.000006366 0.000001353 0.000005562 -0.000008479 -0.000000838 -0.000004486 0.000002290 0.000000563 -0.000003383 -0.000001301 -0.000002868 0.000001160 -0.000009888 -0.000007895 -0.000001030 0.000039662 -0.000013369 -0.000001512 -0.000000911 0.000001796 0.000000009 -0.000022345 0.000007369 0.000005524 -0.000022378 -0.000005906 0.000011603 -0.000001908 -0.000020314 -0.000003070 0.000001924 0.000001297 -0.000001391 -0.000010655 -0.000005197 -0.000002926 0.000000576 0.000000161 0.000002259 -0.000002020 0.000001881 -0.000001920 -0.000005368 0.000001388 0.000000976 0.000003015 -0.000006412 -0.000007066 0.000003752 -0.000003203 0.000000200 -0.000002034 -0.000000909 0.000001786 -0.000001001 0.000006379 0.000000511 0.000001993 -0.000001801 -0.000001369 0.000001173 0.000007361 0.000004397 -0.000000836 -0.000000411 -0.000000291 -0.000001214 -0.000000371 0.000000031 -0.000000292 0.000000082 -0.000000847 -0.000016391 -0.000000780 0.000018391 0.000007863 -0.000000652 -0.000001153 0.000002497 -0.000000696 -0.000001444 0.000010857 -0.000005828 -0.000022639 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,17,18,9,10,14,13;21,25,29,20,19/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;/rA:32nC3C3BC3C3C3HHNNHHN2N2C2C2N1N1ICCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-3.547,.1861,.2606;-2.2341,.7436,.6742;-2.0086,-1.2675,-.006;-1.3027,-2.6097,-.3685;-.9441,-4.707,-1.0563;.2535,-4.1791,-.6729;-1.1959,-5.6879,-1.4464;1.2492,-4.6111,-.6641;-1.8798,-3.7191,-.8575;.0013,-2.8955,-.2572;-2.878,-3.7684,-1.0381;.6956,-2.2239,.0951;-1.2774,-.1372,.5165;-3.4291,-1.0473,-.1599;-4.7866,.9124,.3167;-2.0014,2.0665,1.1844;-5.7749,1.5138,.3693;-1.7808,3.1258,1.5988;2.9564,-.9801,.9077;2.2505,1.0735,1.5268;1.2404,.8751,2.6449;.8812,1.8714,2.9549;.3702,.305,2.2929;1.6866,.3813,3.5198;3.4963,1.8112,1.9943;4.2405,1.915,1.192;3.1892,2.8238,2.3063;3.9684,1.3196,2.8566;1.6238,1.714,.2993;1.2688,2.7183,.5876;2.3468,1.8256,-.5212;.7514,1.1407,-.0419; Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C11H13BIN6)] 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 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,17,18,9,10,14,13;21,25,29,20,19/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;/rA:32nC3C3BC3C3C3HHNNHHN2N2C2C2N1N1ICCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-3.547,.1861,.2606;-2.2341,.7436,.6742;-2.0086,-1.2675,-.006;-1.3027,-2.6097,-.3685;-.9441,-4.707,-1.0563;.2535,-4.1791,-.6729;-1.1959,-5.6879,-1.4464;1.2492,-4.6111,-.6641;-1.8798,-3.7191,-.8575;.0013,-2.8955,-.2572;-2.878,-3.7684,-1.0381;.6956,-2.2239,.0951;-1.2774,-.1372,.5165;-3.4291,-1.0473,-.1599;-4.7866,.9124,.3167;-2.0014,2.0665,1.1844;-5.7749,1.5138,.3693;-1.7808,3.1258,1.5988;2.9564,-.9801,.9077;2.2505,1.0735,1.5268;1.2404,.8751,2.6449;.8812,1.8714,2.9549;.3702,.305,2.2929;1.6866,.3813,3.5198;3.4963,1.8112,1.9943;4.2405,1.915,1.192;3.1892,2.8238,2.3063;3.9684,1.3196,2.8566;1.6238,1.714,.2993;1.2688,2.7183,.5876;2.3468,1.8256,-.5212;.7514,1.1407,-.0419; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 11 12 12 12 1 1 14 14 1 1 14 14 12 12 14 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 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 0 0 3 0 0 0 1 1 2 2 1 1 2 2 0 0 2 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "5_a_tBuI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 9 10 12 13 15 16 19 20 20 20 21 21 21 25 25 25 29 29 29 2 14 15 13 16 4 13 14 9 10 6 7 9 8 10 11 12 23 32 17 18 20 21 25 29 22 23 24 26 27 28 30 31 32 1.4851 1.3084 1.4378 1.3099 1.4369 1.5592 1.444 1.4458 1.3428 1.3396 1.3638 1.0852 1.3752 1.0854 1.3726 1.0156 1.0282 3.3663 2.4619 1.1581 1.1587 2.258 1.5198 1.5214 1.5198 1.1035 1.0983 1.0993 1.0992 1.1032 1.0992 1.1035 1.0993 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 14 1 1 13 4 4 13 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 10 2 2 3 1 19 19 19 21 21 25 20 20 20 22 22 23 12 20 20 20 26 26 27 20 20 20 30 30 31 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 13 13 13 14 20 20 20 20 20 20 21 21 21 21 21 21 23 25 25 25 25 25 25 29 29 29 29 29 29 32 14 15 15 13 16 16 13 14 14 9 10 10 7 9 9 8 10 10 5 11 11 6 12 12 23 3 32 32 3 21 25 29 25 29 29 22 23 24 23 24 24 21 26 27 28 27 28 28 30 31 32 31 32 32 29 111.328 124.1711 124.501 111.0838 125.9901 122.9261 121.9189 123.4487 114.6324 126.9645 127.2312 105.8043 130.8977 106.1877 122.9146 130.8281 106.6059 122.5661 110.7168 121.8262 127.457 110.6854 123.125 126.1896 130.4724 101.5419 106.2706 137.8582 101.4139 106.9062 105.6187 106.9051 112.424 112.0302 112.4241 107.7736 111.016 111.983 107.5022 108.3082 110.0883 121.5068 112.0808 107.7036 112.0813 107.946 108.9107 107.9467 107.7756 111.987 111.0065 108.3104 107.4965 110.0951 148.7704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 A58 A59 1 2 1 2 15 16 15 16 17 18 17 18 18 19 18 19 -1 -1 -2 -2 178.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3222 179.9965 180.0092 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 14 14 15 15 2 15 1 1 16 16 13 13 14 14 4 4 14 14 4 13 3 3 10 10 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 4 6 10 2 3 19 19 19 25 25 25 29 29 29 19 19 19 21 21 21 29 29 29 19 19 19 21 21 21 25 25 25 20 22 24 20 30 31 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 10 10 12 13 13 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 29 29 29 2 2 2 2 14 14 13 13 13 13 4 4 4 4 13 13 13 13 14 14 9 9 9 9 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 12 12 23 32 32 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 23 23 23 32 32 32 13 16 13 16 3 3 3 32 3 32 9 10 9 10 2 32 2 32 1 1 5 11 5 11 6 12 6 12 8 10 8 10 4 11 4 11 4 12 4 12 23 23 21 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 12 12 12 13 13 13 0.0092 -179.9805 -179.99 0.0203 -0.0008 179.9983 -0.0122 147.9791 179.9779 -32.0309 179.9646 -0.0326 -0.0163 179.9865 -179.97 49.3479 0.0125 -130.6696 179.975 -0.0071 -179.9964 0.0014 0.0013 179.9991 179.9967 -0.0073 -0.001 179.995 0.0089 -179.9935 -179.9971 0.0005 -0.0012 -179.9987 179.9934 -0.0042 0.0003 -179.9955 179.9982 0.0023 29.4279 -150.5767 173.7469 84.4851 -146.2296 -179.6819 -62.1997 61.2964 64.8608 -177.657 -54.1609 -62.8839 54.5984 178.0945 61.4123 -179.9982 -61.4075 177.645 -63.7655 54.8251 -54.8191 63.7704 -177.6389 179.7249 -61.2471 62.2537 62.9262 -178.0459 -54.545 -64.8184 54.2096 177.7104 37.1955 154.8431 -87.3795 40.3869 -77.2544 164.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00118 0.00133 0.00282 0.00411 0.00434 0.00485 0.00779 0.00929 0.00984 0.01115 0.01313 0.01348 0.01566 0.01728 0.02073 0.02149 0.02753 0.02836 0.03286 0.03483 0.03669 0.04088 0.04346 0.04406 0.04515 0.04624 0.04989 0.05442 0.05672 0.06354 0.06432 0.07247 0.07919 0.08069 0.08180 0.08437 0.08894 0.09406 0.09751 0.10047 0.10402 0.10628 0.10919 0.11926 0.12083 0.12353 0.12616 0.13533 0.14480 0.14930 0.15275 0.16499 0.17550 0.18262 0.19795 0.22140 0.23193 0.24135 0.25449 0.26768 0.29296 0.29736 0.30124 0.32456 0.33329 0.33841 0.33872 0.34041 0.34672 0.34803 0.34820 0.34861 0.35233 0.35582 0.36478 0.36696 0.37678 0.38448 0.38613 0.42027 0.42829 0.46045 0.47523 0.49542 0.50205 0.59372 0.63949 1.27900 1.28491 Angle between quadratic step and forces= 71.16 degrees. 1 2 0.00100115 0.00000089 0.00000087 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.80652 2.47248 2.71711 2.47528 2.71530 2.94648 2.72880 2.73208 2.53743 2.53141 2.57712 2.05070 2.59878 2.05109 2.59392 1.91923 1.94304 6.36138 4.65226 2.18849 2.18955 4.26695 2.87201 2.87498 2.87200 2.08537 2.07549 2.07734 2.07721 2.08483 2.07721 2.08538 2.07732 2.07548 1.94304 2.16719 2.17295 1.93878 2.19894 2.14547 2.12789 2.15459 2.00071 2.21595 2.22060 1.84663 2.28460 1.85332 2.14527 2.28338 1.86062 2.13918 1.93237 2.12627 2.22454 1.93183 2.14894 2.20242 2.27717 1.77224 1.85477 2.40608 1.77001 1.86587 1.84339 1.86585 1.96217 1.95530 1.96217 1.88100 1.93759 1.95447 1.87627 1.89033 1.92140 2.12069 1.95618 1.87978 1.95619 1.88401 1.90085 1.88402 1.88104 1.95454 1.93743 1.89037 1.87617 1.92152 2.59653 3.12380 3.11231 3.14153 3.14175 0.00016 -3.14125 -3.14142 0.00035 -0.00001 3.14156 -0.00021 2.58272 3.14121 -0.55904 3.14097 -0.00057 -0.00028 3.14136 -3.14107 0.86128 0.00022 -2.28061 3.14116 -0.00012 -3.14153 0.00002 0.00002 3.14158 3.14153 -0.00013 -0.00002 3.14151 0.00016 -3.14148 -3.14154 0.00001 -0.00002 -3.14157 3.14148 -0.00007 0.00001 -3.14151 3.14156 0.00004 0.51361 -2.62806 3.03246 1.47454 -2.55219 -3.13604 -1.08559 1.06982 1.13203 -3.10070 -0.94529 -1.09753 0.95292 3.10834 1.07185 -3.14156 -1.07176 3.10049 -1.11292 0.95688 -0.95677 1.11300 -3.10038 3.13679 -1.06896 1.08653 1.09827 -3.10749 -0.95199 -1.13129 0.94614 3.10163 0.64918 2.70252 -1.52506 0.70488 -1.34834 2.87919 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 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-3.14159 -1.07180 3.10043 -1.11296 0.95683 -0.95682 1.11297 -3.10042 3.13645 -1.06942 1.08602 1.09792 -3.10796 -0.95251 -1.13159 0.94572 3.10117 0.64901 2.70237 -1.52523 0.70649 -1.34686 2.88073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.003914 0.001001 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.552106e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 363 A 343 A 343 608 363 76 75 1507.0743120847 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0246488304 0.000000 1.485148 0.000000 2.133244 2.134910 0.000000 3.639908 3.633030 1.559209 0.000000 5.696683 5.862415 3.750584 2.236212 0.000000 5.862621 5.677645 3.746916 2.231053 1.363752 0.000000 6.553242 6.851147 4.719648 3.263218 1.085181 2.230532 0.000000 6.846269 6.526598 4.714419 3.256558 2.230109 1.085391 2.783851 0.000000 4.390898 4.731477 2.598460 1.342751 1.375216 2.190145 2.165803 3.259411 0.000000 4.728058 4.371161 2.598649 1.339562 2.194066 1.372644 3.262629 2.160120 2.139431 0.000000 4.215727 4.868761 2.841828 2.067064 2.149775 3.179381 2.584679 4.228931 1.015615 3.108409 0.000000 4.882163 4.210056 2.870131 2.087342 3.190622 2.146643 4.237076 2.565401 3.126625 1.028211 4.054697 0.000000 2.306732 1.309863 1.444019 2.626246 4.844442 4.482844 5.888124 5.271959 3.883416 3.137205 4.262027 2.902604 0.000000 1.308378 2.308891 1.445754 2.646953 4.513655 4.861431 5.308272 5.902690 3.166330 3.897835 2.911998 4.296882 2.432217 0.000000 1.437831 2.582977 3.545947 5.001243 6.944703 7.232294 7.717902 8.240280 5.592783 6.144393 5.233430 6.319878 3.668243 2.431119 0.000000 2.603518 1.436874 3.540138 4.976581 7.212468 6.895083 8.228025 7.653339 6.136548 5.541697 6.305121 5.183483 2.413797 3.679827 3.137216 0.000000 2.595826 3.636462 4.697018 6.127674 8.004297 8.356900 8.725188 9.376600 6.637790 7.293768 6.186688 7.477567 4.793219 3.513114 1.158097 3.899900 0.000000 3.681324 2.595259 4.682756 6.082320 8.312837 7.915887 9.343252 8.611694 7.272946 6.548031 7.462417 6.083893 3.474446 4.819174 3.946827 1.158660 4.479155 0.000000 6.638768 5.474175 5.056540 4.735460 5.741231 4.476429 6.704269 4.309267 5.831605 3.709303 6.752941 2.705343 4.334618 6.474541 7.992831 5.825639 9.096461 6.306914 0.000000 6.000178 4.576830 5.096014 5.457392 7.091695 6.034624 8.150669 6.173890 6.761155 4.898417 7.504988 3.916686 3.864290 6.292933 7.142236 4.379759 8.120435 4.524281 2.257975 0.000000 5.392486 3.996597 4.708897 5.262288 7.044963 6.125958 8.108470 6.406876 6.565782 4.916842 7.217247 4.050009 3.448789 5.776415 6.461159 3.749873 7.402750 3.909944 3.066618 1.519800 0.000000 5.450527 4.022215 5.193275 5.991198 7.918182 7.082678 8.990480 7.433417 7.308310 5.815115 7.866616 4.998513 3.826181 6.066242 6.324802 3.388471 7.149559 3.240162 4.077830 2.133423 1.103531 0.000000 4.414598 3.097508 3.662783 4.286821 6.169691 5.377466 7.235299 5.803833 5.583987 4.108828 6.183793 3.366299 2.462856 4.720120 5.555771 3.155305 6.551593 3.614634 3.202950 2.171015 1.098303 1.775684 0.000000 6.168569 4.858009 5.366922 5.744606 7.331599 6.358453 8.355040 6.528393 6.978067 5.276696 7.670113 4.415640 4.251344 6.461558 7.241849 4.679235 8.178167 4.821384 3.207554 2.183802 1.099281 1.785590 1.801127 0.000000 7.433320 5.976548 6.616816 6.939491 8.456327 7.315259 9.491573 7.304898 8.223047 6.279865 8.997711 5.266167 5.363567 7.795654 8.498705 5.562869 9.417208 5.452751 3.043486 1.521376 2.527524 2.786650 3.482864 2.765223 0.000000 8.031270 6.599995 7.114334 7.323568 8.705501 7.517478 9.711789 7.415049 8.567452 6.573571 9.378048 5.558779 5.925766 8.332187 9.124648 6.243708 10.057112 6.155270 3.179775 2.186354 3.491794 3.794061 4.333998 3.780604 1.099212 0.000000 7.517944 6.033523 7.007323 7.540223 9.225252 8.156945 10.284021 8.238027 8.860848 7.031736 9.563190 6.048763 5.649938 8.054205 8.439541 5.364219 9.264119 5.029236 4.059517 2.133671 2.776680 2.579739 3.780462 3.113880 1.103246 1.781217 0.000000 8.031546 6.600418 7.114193 7.322918 8.704241 7.516263 9.710334 7.413679 8.566499 6.572760 9.377136 5.558229 5.925963 8.332171 9.125090 6.244425 10.057673 6.156163 3.179732 2.186361 2.772069 3.137737 3.780816 2.554719 1.099213 1.788776 1.781226 0.000000 5.391978 3.995696 4.709217 5.263541 7.047103 6.127993 8.110868 6.409028 6.567507 4.918321 7.218901 4.051017 3.448361 5.776487 6.460365 3.748316 7.401771 3.908106 3.066595 1.519798 2.520389 2.761980 2.744351 3.485877 2.527524 2.772017 2.776721 3.491796 0.000000 5.450746 4.022057 5.194206 5.992838 7.920537 7.084812 8.993087 7.435559 7.310393 5.816790 7.868711 4.999700 3.826468 6.066998 6.324708 3.387483 7.149245 3.238590 4.077834 2.133452 2.762365 2.543976 3.088671 3.772808 2.786328 3.137145 2.579422 3.793861 1.103537 0.000000 6.167380 4.856384 5.366779 5.745833 7.334323 6.361020 8.358219 6.531236 6.980081 5.278289 7.672033 4.416486 4.250242 6.461104 7.240298 4.676986 8.176371 4.818927 3.207061 2.183842 3.485888 3.772721 3.760144 4.341779 2.765639 2.555120 3.114564 3.780899 1.099271 1.785611 0.000000 4.413500 3.095726 3.663054 4.288508 6.172482 5.380212 7.238355 5.806726 5.586214 4.110932 6.185840 3.367879 2.461872 4.719942 5.554291 3.152602 6.549892 3.611736 3.203359 2.170888 2.743799 3.087349 2.509013 3.759895 3.482795 3.780957 3.780219 4.333911 1.098295 1.775618 1.801186 0.000000 C11H13BIN6(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 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,17,18,9,10,14,13;21,25,29,20,19/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;/rA:32nC3C3BC3C3C3HHNNHHN2N2C2C2N1N1ICCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:3.7368,-.6411,-.0005;2.3939,-1.2753,-.0004;2.2131,.8519,-.0004;1.5299,2.2535,.0002;1.2161,4.4675,.0014;-.0092,3.8687,.0008;1.4942,5.5165,.0021;-1.0074,4.2949,.0008;2.1405,3.4494,.001;.216,2.5146,.0001;3.1525,3.534,.0012;-.503,1.7796,-.0005;1.4459,-.3714,-.0005;3.6466,.6642,-.0005;4.9751,-1.3719,-.0006;2.1269,-2.6872,.0001;5.9618,-1.9781,-.0008;1.8784,-3.8189,.0006;-2.822,.3864,-.0011;-2.156,-1.7712,.0011;-1.3325,-1.9782,1.2616;-.9943,-3.0286,1.2742;-.4367,-1.3428,1.2557;-1.9203,-1.7938,2.1721;-3.4352,-2.5947,.0018;-4.0464,-2.4094,-.8928;-3.1484,-3.66,.0029;-4.0466,-2.4076,.8959;-1.3323,-1.9807,-1.2588;-.9947,-3.0313,-1.2697;-1.9196,-1.7972,-2.1697;-.436,-1.3459,-1.2533; 0.3271451 0.1750461 0.1169692 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= 361 361 361 361 361 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1077.30780335288 -1077.30780335 1 0.7608 8.850170575928e+02 -5.453408269367e+03 1.984033745167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591534 LenY= 1572459324 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. 0.7608 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9635 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.08D-14 1.01D-09 XBig12= 2.97D+02 6.83D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.08D-14 1.01D-09 XBig12= 5.38D+01 1.82D+00. 96 vectors produced by pass 2 Test12= 4.08D-14 1.01D-09 XBig12= 4.14D+00 4.26D-01. 96 vectors produced by pass 3 Test12= 4.08D-14 1.01D-09 XBig12= 1.16D-01 5.48D-02. 96 vectors produced by pass 4 Test12= 4.08D-14 1.01D-09 XBig12= 1.56D-03 7.28D-03. 96 vectors produced by pass 5 Test12= 4.08D-14 1.01D-09 XBig12= 1.46D-05 5.62D-04. 95 vectors produced by pass 6 Test12= 4.08D-14 1.01D-09 XBig12= 1.24D-07 4.32D-05. 69 vectors produced by pass 7 Test12= 4.08D-14 1.01D-09 XBig12= 8.90D-10 2.76D-06. 28 vectors produced by pass 8 Test12= 4.08D-14 1.01D-09 XBig12= 7.46D-12 2.35D-07. 4 vectors produced by pass 9 Test12= 4.08D-14 1.01D-09 XBig12= 9.07D-14 2.61D-08. 3 vectors produced by pass 10 Test12= 4.08D-14 1.01D-09 XBig12= 1.08D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.97D-15 Solved reduced A of dimension 775 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.98 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1077.3078034 0.760812 0. 0.750102 2.309E-9 8.923E-6 0.2432933 0.2631801 -1077.0446233 -1077.0436791 -1077.1176585 -24.6783742,17.6620078,7.0163664,22.2718958,3.3510464,8.7343781 C01 [X(C11H13B1I1N6)] 2.2584939 -4.0489723 -1.0720849 0.3683407 -0.2793099 -0.0653346 0.5641166 0.1651547 0.0944844 0.2354367 -0.0437805 0.1823142 0.5210008 0.537574 0.2539417 -0.4365414 -0.035146 -0.1336282 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0.000018390 0.000007863 -0.000000651 -0.000001153 0.000002500 -0.000000696 -0.000001448 0.000010856 -0.000005829 -0.000022637 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,17,18,9,10,14,13;21,25,29,20,19/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;/rA:32nC3C3BC3C3C3HHNNHHN2N2C2C2N1N1ICCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-3.547,.1861,.2606;-2.2341,.7436,.6742;-2.0086,-1.2675,-.006;-1.3027,-2.6097,-.3685;-.9441,-4.707,-1.0563;.2535,-4.1791,-.6729;-1.1959,-5.6879,-1.4464;1.2492,-4.6111,-.6641;-1.8798,-3.7191,-.8575;.0013,-2.8955,-.2572;-2.878,-3.7684,-1.0381;.6956,-2.2239,.0951;-1.2774,-.1372,.5165;-3.4291,-1.0473,-.1599;-4.7866,.9124,.3167;-2.0014,2.0665,1.1844;-5.7749,1.5138,.3693;-1.7808,3.1258,1.5988;2.9564,-.9801,.9077;2.2505,1.0735,1.5268;1.2404,.8751,2.6449;.8812,1.8714,2.9549;.3702,.305,2.2929;1.6866,.3813,3.5198;3.4963,1.8112,1.9943;4.2405,1.915,1.192;3.1892,2.8238,2.3063;3.9684,1.3196,2.8566;1.6238,1.714,.2993;1.2688,2.7183,.5876;2.3468,1.8256,-.5212;.7514,1.1407,-.0419; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H13BIN6)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,17,18,9,10,14,13;21,25,29,20,19/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;/rA:32nC3C3BC3C3C3HHNNHHN2N2C2C2N1N1ICCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-3.547,.1861,.2606;-2.2341,.7436,.6742;-2.0086,-1.2675,-.006;-1.3027,-2.6097,-.3685;-.9441,-4.707,-1.0563;.2535,-4.1791,-.6729;-1.1959,-5.6879,-1.4464;1.2492,-4.6111,-.6641;-1.8798,-3.7191,-.8575;.0013,-2.8955,-.2572;-2.878,-3.7684,-1.0381;.6956,-2.2239,.0951;-1.2774,-.1372,.5165;-3.4291,-1.0473,-.1599;-4.7866,.9124,.3167;-2.0014,2.0665,1.1844;-5.7749,1.5138,.3693;-1.7808,3.1258,1.5988;2.9564,-.9801,.9077;2.2505,1.0735,1.5268;1.2404,.8751,2.6449;.8812,1.8714,2.9549;.3702,.305,2.2929;1.6866,.3813,3.5198;3.4963,1.8112,1.9943;4.2405,1.915,1.192;3.1892,2.8238,2.3063;3.9684,1.3196,2.8566;1.6238,1.714,.2993;1.2688,2.7183,.5876;2.3468,1.8256,-.5212;.7514,1.1407,-.0419; chk=5_a_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 11 12 12 12 1 1 14 14 1 1 14 14 12 12 14 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 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 0 0 3 0 0 0 1 1 2 2 1 1 2 2 0 0 2 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "5_a_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 902 A 790 A 790 1248 902 76 75 1507.0743120847 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0246488304 0.000000 1.485148 0.000000 2.133244 2.134910 0.000000 3.639908 3.633030 1.559209 0.000000 5.696683 5.862415 3.750584 2.236212 0.000000 5.862621 5.677645 3.746916 2.231053 1.363752 0.000000 6.553242 6.851147 4.719648 3.263218 1.085181 2.230532 0.000000 6.846269 6.526598 4.714419 3.256558 2.230109 1.085391 2.783851 0.000000 4.390898 4.731477 2.598460 1.342751 1.375216 2.190145 2.165803 3.259411 0.000000 4.728058 4.371161 2.598649 1.339562 2.194066 1.372644 3.262629 2.160120 2.139431 0.000000 4.215727 4.868761 2.841828 2.067064 2.149775 3.179381 2.584679 4.228931 1.015615 3.108409 0.000000 4.882163 4.210056 2.870131 2.087342 3.190622 2.146643 4.237076 2.565401 3.126625 1.028211 4.054697 0.000000 2.306732 1.309863 1.444019 2.626246 4.844442 4.482844 5.888124 5.271959 3.883416 3.137205 4.262027 2.902604 0.000000 1.308378 2.308891 1.445754 2.646953 4.513655 4.861431 5.308272 5.902690 3.166330 3.897835 2.911998 4.296882 2.432217 0.000000 1.437831 2.582977 3.545947 5.001243 6.944703 7.232294 7.717902 8.240280 5.592783 6.144393 5.233430 6.319878 3.668243 2.431119 0.000000 2.603518 1.436874 3.540138 4.976581 7.212468 6.895083 8.228025 7.653339 6.136548 5.541697 6.305121 5.183483 2.413797 3.679827 3.137216 0.000000 2.595826 3.636462 4.697018 6.127674 8.004297 8.356900 8.725188 9.376600 6.637790 7.293768 6.186688 7.477567 4.793219 3.513114 1.158097 3.899900 0.000000 3.681324 2.595259 4.682756 6.082320 8.312837 7.915887 9.343252 8.611694 7.272946 6.548031 7.462417 6.083893 3.474446 4.819174 3.946827 1.158660 4.479155 0.000000 6.638768 5.474175 5.056540 4.735460 5.741231 4.476429 6.704269 4.309267 5.831605 3.709303 6.752941 2.705343 4.334618 6.474541 7.992831 5.825639 9.096461 6.306914 0.000000 6.000178 4.576830 5.096014 5.457392 7.091695 6.034624 8.150669 6.173890 6.761155 4.898417 7.504988 3.916686 3.864290 6.292933 7.142236 4.379759 8.120435 4.524281 2.257975 0.000000 5.392486 3.996597 4.708897 5.262288 7.044963 6.125958 8.108470 6.406876 6.565782 4.916842 7.217247 4.050009 3.448789 5.776415 6.461159 3.749873 7.402750 3.909944 3.066618 1.519800 0.000000 5.450527 4.022215 5.193275 5.991198 7.918182 7.082678 8.990480 7.433417 7.308310 5.815115 7.866616 4.998513 3.826181 6.066242 6.324802 3.388471 7.149559 3.240162 4.077830 2.133423 1.103531 0.000000 4.414598 3.097508 3.662783 4.286821 6.169691 5.377466 7.235299 5.803833 5.583987 4.108828 6.183793 3.366299 2.462856 4.720120 5.555771 3.155305 6.551593 3.614634 3.202950 2.171015 1.098303 1.775684 0.000000 6.168569 4.858009 5.366922 5.744606 7.331599 6.358453 8.355040 6.528393 6.978067 5.276696 7.670113 4.415640 4.251344 6.461558 7.241849 4.679235 8.178167 4.821384 3.207554 2.183802 1.099281 1.785590 1.801127 0.000000 7.433320 5.976548 6.616816 6.939491 8.456327 7.315259 9.491573 7.304898 8.223047 6.279865 8.997711 5.266167 5.363567 7.795654 8.498705 5.562869 9.417208 5.452751 3.043486 1.521376 2.527524 2.786650 3.482864 2.765223 0.000000 8.031270 6.599995 7.114334 7.323568 8.705501 7.517478 9.711789 7.415049 8.567452 6.573571 9.378048 5.558779 5.925766 8.332187 9.124648 6.243708 10.057112 6.155270 3.179775 2.186354 3.491794 3.794061 4.333998 3.780604 1.099212 0.000000 7.517944 6.033523 7.007323 7.540223 9.225252 8.156945 10.284021 8.238027 8.860848 7.031736 9.563190 6.048763 5.649938 8.054205 8.439541 5.364219 9.264119 5.029236 4.059517 2.133671 2.776680 2.579739 3.780462 3.113880 1.103246 1.781217 0.000000 8.031546 6.600418 7.114193 7.322918 8.704241 7.516263 9.710334 7.413679 8.566499 6.572760 9.377136 5.558229 5.925963 8.332171 9.125090 6.244425 10.057673 6.156163 3.179732 2.186361 2.772069 3.137737 3.780816 2.554719 1.099213 1.788776 1.781226 0.000000 5.391978 3.995696 4.709217 5.263541 7.047103 6.127993 8.110868 6.409028 6.567507 4.918321 7.218901 4.051017 3.448361 5.776487 6.460365 3.748316 7.401771 3.908106 3.066595 1.519798 2.520389 2.761980 2.744351 3.485877 2.527524 2.772017 2.776721 3.491796 0.000000 5.450746 4.022057 5.194206 5.992838 7.920537 7.084812 8.993087 7.435559 7.310393 5.816790 7.868711 4.999700 3.826468 6.066998 6.324708 3.387483 7.149245 3.238590 4.077834 2.133452 2.762365 2.543976 3.088671 3.772808 2.786328 3.137145 2.579422 3.793861 1.103537 0.000000 6.167380 4.856384 5.366779 5.745833 7.334323 6.361020 8.358219 6.531236 6.980081 5.278289 7.672033 4.416486 4.250242 6.461104 7.240298 4.676986 8.176371 4.818927 3.207061 2.183842 3.485888 3.772721 3.760144 4.341779 2.765639 2.555120 3.114564 3.780899 1.099271 1.785611 0.000000 4.413500 3.095726 3.663054 4.288508 6.172482 5.380212 7.238355 5.806726 5.586214 4.110932 6.185840 3.367879 2.461872 4.719942 5.554291 3.152602 6.549892 3.611736 3.203359 2.170888 2.743799 3.087349 2.509013 3.759895 3.482795 3.780957 3.780219 4.333911 1.098295 1.775618 1.801186 0.000000 C11H13BIN6(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 0 353.8733699999999 AuxInfo=1/0/N:5,6,15,16,1,2,4,3,17,18,9,10,14,13;21,25,29,20,19/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,9.1,10.1,13.2,14.2;/rA:32nC3C3BC3C3C3HHNNHHN2N2C2C2N1N1ICCHHHCHHHCHHH/rB:s1;;s3;;s5;s5;s6;s4s5;s4s6;s9;s10;s2s3;s1s3;s1;s2;s15;s16;;s19;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:3.7368,-.6411,-.0005;2.3939,-1.2753,-.0004;2.2131,.8519,-.0004;1.5299,2.2535,.0002;1.2161,4.4675,.0014;-.0092,3.8687,.0008;1.4942,5.5165,.0021;-1.0074,4.2949,.0008;2.1405,3.4494,.001;.216,2.5146,.0001;3.1525,3.534,.0012;-.503,1.7796,-.0005;1.4459,-.3714,-.0005;3.6466,.6642,-.0005;4.9751,-1.3719,-.0006;2.1269,-2.6872,.0001;5.9618,-1.9781,-.0008;1.8784,-3.8189,.0006;-2.822,.3864,-.0011;-2.156,-1.7712,.0011;-1.3325,-1.9782,1.2616;-.9943,-3.0286,1.2742;-.4367,-1.3428,1.2557;-1.9203,-1.7938,2.1721;-3.4352,-2.5947,.0018;-4.0464,-2.4094,-.8928;-3.1484,-3.66,.0029;-4.0466,-2.4076,.8959;-1.3323,-1.9807,-1.2588;-.9947,-3.0313,-1.2697;-1.9196,-1.7972,-2.1697;-.436,-1.3459,-1.2533; 0.3271451 0.1750461 0.1169692 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= 886 886 886 886 886 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1077.75917947664 -1077.85923581743 -0.100056340789 -1078.16859966266 -0.309363845236 -1078.16961906790 -0.001019405240 -1078.16970357360 -0.000084505691 -1078.16971723708 -0.000013663487 -1078.16971873983 -0.000001502749 -1078.16971942876 -0.000000688927 -1078.16971966796 -0.000000239203 -1078.16971977148 -0.000000103515 -1078.16971980210 -0.000000030620 -1078.16971980631 -0.000000004212 -1078.16971980792 -0.000000001610 -1078.16971980888 -0.000000000965 -1078.16971980923 -0.000000000349 -1078.16971980938 -0.000000000148 -1078.16971981 16 0.7610 8.898153533798e+02 -5.459716276682e+03 1.984681540238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571217580 LenY= 1570403074 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. 0.7610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C B C C C H H N N H H N N C C N N I C C H H H C H H H C H H H 13 13 11 13 13 13 1 1 14 14 1 1 14 14 13 13 14 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00490 0.00637 0.00929 -0.01940 -0.00102 -0.00162 -0.00034 -0.00025 0.00681 0.00726 -0.00081 -0.00083 -0.00921 -0.00903 -0.02016 -0.02127 0.00623 0.00669 -0.00000 0.00000 0.00003 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00001 5.50977 7.15712 13.32342 -21.81198 -1.15192 -1.81702 -1.53514 -1.09881 2.19956 2.34470 -3.63576 -3.71210 -2.97722 -2.91824 -22.66044 -23.91394 2.01177 2.15999 -0.00024 0.00248 0.02960 0.00386 0.02725 -0.01525 -0.02425 0.00143 -0.00545 0.00138 0.02870 0.00407 -0.01515 0.02766 1.96602 2.55384 4.75413 -7.78306 -0.41103 -0.64836 -0.54777 -0.39208 0.78486 0.83665 -1.29733 -1.32457 -1.06235 -1.04130 -8.08581 -8.53309 0.71785 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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