Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 66 67 316 (5D, 7F) def2SVP 90 90 C1[X(C9H16B2IN4)] C1[X(C9H16B2IN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 312.6495699999999 0 2 AuxInfo=1/0/N:5,6,13,15,4,17,3,19,9,11,1,2;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,11.2,12.2;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HBHIC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:2.2619,.531,-1.3179;2.2632,.5313,1.3168;1.5341,.4076,-.0002;.3844,1.5674,.0003;-1.5929,2.457,.6747;-1.5935,2.4569,-.6722;-2.348,2.8505,1.353;-2.3493,2.8506,-1.3497;-.5484,1.6259,1.1204;-.109,1.8224,2.0109;-.5494,1.6259,-1.1189;-.111,1.8225,-2.0098;3.4861,.9261,-1.3225;3.9764,1.0468,-2.3137;3.4874,.9263,1.3201;3.9787,1.0472,2.3107;4.258,1.2353,-.0016;5.3844,1.6991,-.0022;.6699,-1.7445,.0006;-3.8358,-.472,-.0008;-3.1403,-.8156,-1.2776;-2.7921,-1.8625,-1.2783;-3.7886,-.6596,-2.1567;-2.2239,-.202,-1.4051;-4.8635,.6139,-.0014;-5.51,.568,.892;-4.3896,1.6183,-.0012;-5.5091,.5678,-.8955;-3.1408,-.8146,1.2766;-2.2242,-.2013,1.4039;-3.7894,-.6574,2.1553;-2.7933,-1.8617,1.2786; /usr/local/CompChem/Gaussian/g16/g16 Output=15_p_tBuI_neutro.log chk=15_p_tBuI_neutro.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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 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 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 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 /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 5 6 6 9 9 11 11 13 13 15 15 17 20 20 20 21 21 21 25 25 25 29 29 29 3 13 3 15 4 19 9 11 6 7 9 8 11 10 30 12 24 14 17 16 17 18 21 25 29 22 23 24 26 27 28 30 31 32 1.5104 1.2863 1.5104 1.2863 1.6331 2.3191 1.4588 1.4588 1.3469 1.0887 1.4072 1.0886 1.4072 1.0122 2.4955 1.0122 2.4954 1.1124 1.5608 1.1124 1.5608 1.2181 1.494 1.4951 1.494 1.1032 1.1035 1.1102 1.1038 1.1106 1.1038 1.1102 1.1035 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 4 5 5 10 4 4 4 6 6 12 1 1 14 2 2 16 13 13 15 21 21 25 20 20 20 22 22 23 11 20 20 20 26 26 27 20 20 20 30 30 31 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 15 15 15 17 17 17 20 20 20 21 21 21 21 21 21 24 25 25 25 25 25 25 29 29 29 29 29 29 30 13 15 2 4 19 4 19 19 9 11 11 7 9 9 8 11 11 5 10 30 10 30 30 6 12 24 12 24 24 14 17 17 16 17 17 15 18 18 25 29 29 22 23 24 23 24 24 21 26 27 28 27 28 28 30 31 32 31 32 32 29 119.1305 119.1299 121.4233 106.346 104.8154 106.3435 104.8113 113.3742 118.6105 118.6149 100.2627 128.5126 108.4861 122.0749 128.5102 108.4867 122.0783 104.7791 113.9358 119.1596 119.0853 88.2778 109.496 104.7793 113.9374 119.2209 119.0844 88.3451 109.389 117.1249 121.9037 120.9702 117.1249 121.904 120.9698 115.6719 122.1627 122.1621 119.1248 117.475 119.1223 111.4543 112.0127 110.8141 108.6056 105.305 108.3762 161.0089 111.846 111.3236 111.8463 106.7003 108.1358 106.7019 110.8191 112.0083 111.4533 108.3756 105.3089 108.603 161.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 13 13 13 3 3 15 15 15 3 3 1 1 2 2 19 19 3 3 3 11 11 11 3 3 3 9 9 9 7 7 9 9 6 6 6 7 7 7 5 5 5 8 8 8 4 5 10 4 6 12 1 1 14 14 2 2 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 20 22 23 20 31 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 29 29 29 3 3 3 13 13 3 3 3 15 15 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 30 30 30 24 24 24 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 24 24 24 30 30 30 2 4 19 14 17 1 4 19 16 17 9 11 9 11 9 11 5 10 30 5 10 30 6 12 24 6 12 24 8 11 8 11 4 10 30 4 10 30 4 12 24 4 12 24 29 29 29 21 21 21 15 18 15 18 13 18 13 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 11 11 11 9 9 9 -9.4594 112.0634 -127.5893 -177.458 2.1348 9.4578 -112.0662 127.5897 177.4585 -2.1318 175.6027 53.6813 -53.6895 -175.6108 60.9533 -60.968 -164.9441 63.2081 -68.536 -34.1637 -166.0115 62.2444 164.9394 -63.2126 68.4309 34.1618 166.0098 -62.3467 0.0059 -169.005 169.0079 -0.0029 22.3083 151.1297 -97.4413 -167.8382 -39.0168 72.4122 -22.3037 -151.1267 97.5291 167.8354 39.0124 -72.3318 -81.2269 24.7632 145.1122 81.1734 -24.8633 -145.2193 4.6576 -174.6987 -175.7651 4.8786 -4.6592 174.6971 175.7661 -4.8776 -153.5755 -31.6619 89.5009 49.8366 171.7502 -67.087 162.6095 -78.1257 41.1413 -41.1902 78.0745 -162.6585 67.0564 -171.7809 -49.8746 -89.5321 31.6306 153.5369 -17.503 -138.1478 105.7824 17.7083 -105.5744 138.357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 333 A 316 A 554 333 1256.0704181407 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 34 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00201 0.00290 0.00316 0.00396 0.00474 0.00646 0.00832 0.00924 0.01067 0.01261 0.01291 0.01692 0.01748 0.01981 0.02153 0.02305 0.02457 0.02691 0.02806 0.03202 0.03596 0.04037 0.04452 0.04824 0.05499 0.06036 0.06949 0.07088 0.07099 0.08013 0.08448 0.08878 0.10579 0.11686 0.11748 0.11875 0.11896 0.12777 0.12821 0.13751 0.15980 0.15999 0.16000 0.16000 0.16004 0.16009 0.16026 0.16451 0.18583 0.18732 0.19680 0.21534 0.21947 0.22630 0.23039 0.23164 0.23541 0.23935 0.24346 0.25545 0.26306 0.26649 0.29648 0.30530 0.31108 0.31921 0.32348 0.32381 0.32622 0.32633 0.32807 0.33073 0.33267 0.33271 0.33302 0.33332 0.33396 0.33408 0.34112 0.34969 0.34983 0.40287 0.41913 0.45609 0.46094 0.50028 0.58736 0.67019 0.71776 -1.94668441e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.83824 2.42752 2.83823 2.42752 3.03506 4.37060 2.52340 2.52340 2.57116 2.05017 2.60591 2.05017 2.60590 1.92124 5.18691 1.92124 5.18570 2.09179 2.97576 2.09179 2.97575 2.28372 2.82158 2.82287 2.82158 2.08364 2.08133 2.09629 2.08284 2.10004 2.08281 2.09630 2.08134 2.08363 2.05965 2.05965 2.14925 1.88173 1.85884 1.88178 1.85883 1.80416 2.21696 2.21689 1.84933 2.28214 1.85439 2.14662 2.28214 1.85439 2.14662 1.93324 2.10072 1.76586 2.24923 1.47502 1.49522 1.93324 2.10068 1.76604 2.24926 1.47588 1.49428 2.04869 2.11603 2.11844 2.04869 2.11602 2.11845 2.00842 2.13737 2.13737 2.09401 2.06583 2.09383 1.94674 1.95567 1.95562 1.89215 1.83243 1.87528 2.68011 1.95030 1.96253 1.95035 1.85473 1.88520 1.85484 1.95560 1.95565 1.94677 1.87523 1.83248 1.89217 2.68075 0.25330 2.45974 -1.89663 -3.13124 0.01812 -0.25329 -2.45971 1.89664 3.13124 -0.01814 -2.75069 0.39519 -0.39537 2.75051 1.56856 -1.56874 -3.11989 0.01891 -1.57843 0.01813 -3.12625 1.55960 3.11989 -0.01891 1.57742 -0.01814 3.12625 -1.56060 -0.00001 -3.13313 3.13311 -0.00001 -0.01137 3.13332 -1.75484 3.12258 -0.01592 1.37910 0.01138 -3.13331 1.75537 -3.12255 0.01594 -1.37857 -1.45605 0.46602 2.73072 1.45949 -0.46273 -2.72748 -0.25863 2.88958 2.89105 -0.24393 0.25864 -2.88957 -2.89106 0.24392 -2.60100 -0.47602 1.63352 0.79924 2.92423 -1.24943 2.75859 -1.44048 0.64381 -0.64582 1.43829 -2.76061 1.25028 -2.92348 -0.79846 -1.63269 0.47674 2.60175 -0.29251 -2.40844 1.86290 0.28978 -1.86556 2.40576 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00007 -0.00001 -0.00001 0.00005 0.00011 0.00011 -0.00017 -0.00013 -0.00014 0.00014 0.00011 0.00010 2.83821 2.42752 2.83820 2.42753 3.03506 4.37071 2.52340 2.52340 2.57115 2.05017 2.60590 2.05017 2.60589 1.92123 5.18624 1.92124 5.18505 2.09178 2.97575 2.09178 2.97574 2.28373 2.82158 2.82289 2.82158 2.08365 2.08133 2.09630 2.08284 2.10003 2.08281 2.09631 2.08134 2.08364 2.05967 2.05967 2.14923 1.88175 1.85884 1.88181 1.85883 1.80414 2.21697 2.21689 1.84933 2.28217 1.85439 2.14659 2.28217 1.85439 2.14659 1.93323 2.10074 1.76578 2.24921 1.47520 1.49520 1.93324 2.10071 1.76597 2.24923 1.47606 1.49426 2.04869 2.11596 2.11850 2.04869 2.11596 2.11850 2.00844 2.13736 2.13736 2.09398 2.06584 2.09381 1.94673 1.95567 1.95562 1.89215 1.83239 1.87533 2.68008 1.95030 1.96252 1.95035 1.85475 1.88519 1.85485 1.95560 1.95565 1.94676 1.87527 1.83244 1.89217 2.68072 0.25336 2.45984 -1.89654 -3.13118 0.01825 -0.25337 -2.45982 1.89655 3.13116 -0.01825 -2.75066 0.39511 -0.39533 2.75044 1.56860 -1.56882 -3.12003 0.01887 -1.57841 0.01810 -3.12619 1.55972 3.12003 -0.01887 1.57741 -0.01809 3.12619 -1.56072 -0.00002 -3.13303 3.13302 0.00001 -0.01135 3.13323 -1.75481 3.12251 -0.01610 1.37906 0.01134 -3.13323 1.75531 -3.12250 0.01611 -1.37853 -1.45620 0.46590 2.73055 1.45962 -0.46263 -2.72733 -0.25893 2.88897 2.89081 -0.24446 0.25893 -2.88897 -2.89079 0.24449 -2.60109 -0.47610 1.63349 0.79927 2.92425 -1.24934 2.75865 -1.44041 0.64389 -0.64588 1.43825 -2.76064 1.25021 -2.92348 -0.79847 -1.63264 0.47685 2.60186 -0.29268 -2.40857 1.86276 0.28992 -1.86545 2.40586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001785 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.721082e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 9 9 11 11 13 13 15 15 17 20 20 20 21 21 21 25 25 25 29 29 29 3 13 3 15 4 19 9 11 6 7 9 8 11 10 30 12 24 14 17 16 17 18 21 25 29 22 23 24 26 27 28 30 31 32 1.5019 1.2846 1.5019 1.2846 1.6061 2.3128 1.3353 1.3353 1.3606 1.0849 1.379 1.0849 1.379 1.0167 2.7448 1.0167 2.7442 1.1069 1.5747 1.1069 1.5747 1.2085 1.4931 1.4938 1.4931 1.1026 1.1014 1.1093 1.1022 1.1113 1.1022 1.1093 1.1014 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 4 5 5 10 4 4 4 6 6 12 1 1 14 2 2 16 13 13 15 21 21 25 20 20 20 22 22 23 11 20 20 20 26 26 27 20 20 20 30 30 31 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 15 15 15 17 17 17 20 20 20 21 21 21 21 21 21 24 25 25 25 25 25 25 29 29 29 29 29 29 30 13 15 2 4 19 4 19 19 9 11 11 7 9 9 8 11 11 5 10 30 10 30 30 6 12 24 12 24 24 14 17 17 16 17 17 15 18 18 25 29 29 22 23 24 23 24 24 21 26 27 28 27 28 28 30 31 32 31 32 32 29 118.009 118.0093 123.1429 107.8152 106.5037 107.8181 106.503 103.3707 127.0227 127.0182 105.9587 130.757 106.2488 122.9925 130.757 106.2487 122.9925 110.7662 120.3621 101.1762 128.8714 84.5126 85.6696 110.7665 120.3604 101.1865 128.8729 84.5619 85.6158 117.3813 121.2393 121.3778 117.3813 121.2392 121.378 115.0741 122.4623 122.4624 119.9777 118.3631 119.9676 111.54 112.0515 112.049 108.4121 104.9905 107.4457 153.5589 111.7442 112.4447 111.747 106.2685 108.0141 106.2745 112.0477 112.0504 111.5415 107.4426 104.9936 108.4132 153.5956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 13 13 13 3 3 15 15 15 3 3 1 1 2 2 19 19 3 3 3 11 11 11 3 3 3 9 9 9 7 7 9 9 6 6 6 7 7 7 5 5 5 8 8 8 4 5 10 4 6 12 1 1 14 14 2 2 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 20 22 23 20 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 29 29 3 3 3 13 13 3 3 3 15 15 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 30 30 30 24 24 24 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 24 24 24 30 30 2 4 19 14 17 1 4 19 16 17 9 11 9 11 9 11 5 10 30 5 10 30 6 12 24 6 12 24 8 11 8 11 4 10 30 4 10 30 4 12 24 4 12 24 29 29 29 21 21 21 15 18 15 18 13 18 13 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 11 11 11 9 9 14.5131 140.9326 -108.6688 -179.4069 1.0383 -14.5125 -140.9308 108.6697 179.407 -1.0393 -157.6032 22.6428 -22.6532 157.5928 89.872 -89.8821 -178.7568 1.0833 -90.4374 1.039 -179.121 89.3583 178.7564 -1.0834 90.3797 -1.0394 179.1208 -89.4161 -0.0008 -179.5152 179.5138 -0.0006 -0.6512 179.5261 -100.5449 178.9104 -0.9123 79.0167 0.6522 -179.5254 100.5751 -178.9092 0.9132 -78.9863 -83.4257 26.7007 156.4585 83.6224 -26.5127 -156.2733 -14.8183 165.5608 165.6447 -13.9761 14.8189 -165.5603 -165.6454 13.9755 -149.0263 -27.2737 93.5936 45.7932 167.5459 -71.5869 158.0555 -82.5334 36.8874 -37.003 82.4081 -158.1711 71.6355 -167.5029 -45.7485 -93.5465 27.3152 149.0695 -16.7596 -137.9933 106.7362 16.6029 -106.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0264195966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.6495699999999 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7.348829 8.212549 7.765068 8.900089 4.221910 1.493113 0.000000 5.714187 6.272050 5.168707 4.647640 4.969330 4.609924 5.533314 4.856971 4.979146 5.506163 4.404143 4.491481 6.916332 7.506085 7.386610 8.247263 7.754818 8.830131 3.849386 2.157326 1.102617 0.000000 6.262673 7.112204 5.900498 4.997476 4.800087 4.146070 5.274860 3.985160 5.262074 6.000997 4.303493 4.332648 7.525083 7.996877 8.249643 9.153718 8.555193 9.682126 5.170420 2.162702 1.101393 1.787730 0.000000 4.561476 5.347903 4.119779 3.276472 3.567589 2.952071 4.295933 3.203743 3.717438 4.467878 2.744153 2.852625 5.835215 6.402102 6.472167 7.388825 6.800300 7.943952 3.623481 2.168760 1.109309 1.754732 1.782195 0.000000 7.214188 7.215277 6.410273 5.114663 3.819886 3.819030 3.708665 3.706854 4.663584 5.221488 4.662492 5.219672 8.479398 9.166098 8.480331 9.167593 9.209774 10.406982 6.090660 1.493801 2.586453 3.463301 2.721544 3.154727 0.000000 8.048216 7.751303 7.110342 5.831118 4.364325 4.633062 4.012277 4.586240 5.184304 5.579122 5.537726 6.184789 9.290316 10.041248 9.032780 9.624722 9.895735 11.087524 6.728286 2.160132 3.491427 4.208283 3.690170 4.132463 1.102191 0.000000 6.860467 6.861024 6.092932 4.642453 3.033015 3.032589 2.843361 2.842425 4.101625 4.739128 4.101136 4.738352 8.101232 8.774492 8.101706 8.775249 8.836436 10.044470 6.185591 2.175778 3.078982 4.086762 3.231366 3.284639 1.111295 1.770893 0.000000 7.748571 8.048112 7.109061 5.829832 4.632827 4.362073 4.587182 4.008886 5.537737 6.185689 5.181688 5.575565 9.030087 9.621271 9.289902 10.041475 9.894140 11.085878 6.727716 2.160156 2.759690 3.633804 2.440470 3.437604 1.102177 1.783531 1.770952 0.000000 6.181137 5.607429 5.057124 4.217716 3.731569 4.172443 3.861421 4.692884 3.770789 3.949111 4.436219 5.085630 7.348820 8.212131 6.870366 7.458517 7.765972 8.901092 4.222056 1.493114 2.564558 2.774311 3.497257 2.964532 2.586322 2.760032 3.077899 3.491637 0.000000 5.348401 4.563579 4.120897 3.276863 2.951542 3.566404 3.203194 4.294242 2.744794 2.854137 3.716806 4.467120 6.473027 7.389380 5.837369 6.404632 6.801925 7.945701 3.624461 2.168748 2.964883 3.245060 3.979848 2.947456 3.154232 3.437944 3.282979 4.131959 1.109313 0.000000 7.112439 6.265144 5.901560 4.998141 4.146694 4.799433 3.986216 5.273423 4.304984 4.335174 5.261605 6.000052 8.250320 9.153954 7.527675 8.000160 8.556939 9.684023 5.170709 2.162692 3.497188 3.748499 4.296060 3.979704 2.721483 2.440972 3.230025 3.690690 1.101398 1.782167 0.000000 6.270960 5.715018 5.168386 4.647052 4.609585 4.968058 4.857073 5.531630 4.404251 4.492352 4.977769 5.504371 7.385827 8.246097 6.917191 7.507503 7.754922 8.830342 3.848763 2.157340 2.774062 2.526889 3.748610 3.244019 3.463366 3.634089 4.085965 4.208925 1.102610 1.754766 1.787739 0.000000 C9H16B2IN4(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 0 312.6495699999999 AuxInfo=1/0/N:5,6,13,15,4,17,3,19,9,11,1,2;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,11.2,12.2;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HBHIC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.1642,.8166,1.3213;-2.1653,.817,-1.3204;-1.4924,.5736,.0002;-.1031,1.3795,-.0002;1.7519,2.4217,-.6809;1.7523,2.4215,.6797;2.4742,2.8133,-1.3894;2.475,2.813,1.3878;.5932,1.781,-1.0665;.2475,1.5976,-2.0049;.5938,1.7808,1.0658;.2487,1.5971,2.0043;-3.4389,.9755,1.3296;-3.9221,1.164,2.3076;-3.44,.9759,-1.3277;-3.9239,1.1647,-2.3051;-4.2807,.8943,.0013;-5.4842,.7847,.0018;-.826,-1.6412,-.0005;3.8094,-.6122,.0004;3.1429,-.9882,1.2825;2.7888,-2.0323,1.2637;3.8119,-.8633,2.1485;2.2347,-.3806,1.4736;4.9153,.392,.0006;5.5564,.2935,-.8906;4.539,1.4376,-.0006;5.5549,.2949,.893;3.1435,-.9881,-1.282;2.2359,-.3799,-1.4739;3.8132,-.8639,-2.1476;2.7887,-2.0319,-1.2632; 0.5469434 0.2614383 0.2081968 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= 332 332 332 332 332 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= 332 332 332 332 332 MxSgAt= 32 MxSgA2= 32. 1 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 N N B C C C H H N H N H C H C H B H I C C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00006 -0.00006 0.00084 0.01049 0.00134 0.00135 0.00004 0.00004 -0.00265 0.00013 -0.00266 0.00013 -0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.23126 -0.03678 0.00905 0.00267 0.02297 -0.03690 0.00573 0.02504 0.00571 -0.03678 0.02296 0.00266 0.00906 -0.01847 -0.01849 1.21018 11.79223 1.50706 1.51509 0.18689 0.18577 -0.85700 0.58826 -0.85852 0.59227 -0.02344 0.01441 -0.02347 0.01442 -0.00019 0.01090 0.00021 259.98320 -41.34521 40.44070 11.92476 102.66489 -41.48391 25.60784 111.91433 25.53156 -41.34725 102.63265 11.89596 40.48896 -0.00659 -0.00660 0.43182 4.20776 0.53776 0.54062 0.06669 0.06629 -0.30580 0.20991 -0.30634 0.21134 -0.00836 0.00514 -0.00838 0.00515 -0.00007 0.00389 0.00007 92.76847 -14.75300 14.43025 4.25505 36.63338 -14.80249 9.13751 39.93382 9.11030 -14.75373 36.62188 4.24477 14.44747 -0.00616 -0.00617 0.40367 3.93346 0.50270 0.50538 0.06234 0.06197 -0.28586 0.19622 -0.28637 0.19756 -0.00782 0.00481 -0.00783 0.00481 -0.00006 0.00364 0.00007 86.72106 -13.79128 13.48956 3.97767 34.24532 -13.83754 8.54185 37.33060 8.51641 -13.79196 34.23457 3.96806 13.50566 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 0.000796 0.000795 0.002416 -0.006481 0.001408 0.001414 -0.000974 -0.000973 0.005023 0.000980 0.005032 0.000982 0.000844 0.000484 0.000844 0.000484 0.000616 0.000366 0.002423 0.115096 -0.002322 -0.000273 -0.008457 0.004089 -0.000277 0.005424 -0.003459 0.005409 -0.002336 0.004085 -0.008458 -0.000287 -0.000220 -0.000220 -0.001106 0.021382 0.000618 0.000623 0.002569 0.002577 -0.008259 -0.000324 -0.008261 -0.000323 -0.000587 -0.000266 -0.000586 -0.000266 -0.000327 -0.000172 -0.000877 0.405685 -0.006805 -0.000731 -0.007606 -0.007662 0.010694 0.000065 0.012576 0.000062 -0.006800 -0.007664 -0.007608 -0.000743 -0.000576 -0.000575 -0.001310 -0.014901 -0.002026 -0.002038 -0.001595 -0.001604 0.003237 -0.000656 0.003229 -0.000659 -0.000257 -0.000218 -0.000258 -0.000218 -0.000289 -0.000194 -0.001547 -0.520781 0.009127 0.001003 0.016063 0.003573 -0.010417 -0.005489 -0.009116 -0.005471 0.009135 0.003579 0.016067 0.001030 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 0.000031 0.000031 0.000042 -0.015217 -0.003309 -0.003324 -0.001916 -0.001921 0.002505 -0.001495 0.002494 -0.001498 -0.000214 -0.000128 -0.000214 -0.000128 -0.000178 -0.000111 0.000722 -0.768622 0.000118 0.007564 -0.000904 -0.002116 0.011913 0.009971 0.006355 0.009961 0.000104 -0.002121 -0.000907 0.007553 -0.000476 0.000476 -0.000000 -0.000001 0.000374 -0.000368 0.001185 -0.001185 0.001670 0.000664 -0.001668 -0.000665 -0.000255 -0.000252 0.000254 0.000252 -0.000000 -0.000000 0.000001 -0.000181 -0.012493 -0.008821 -0.002893 -0.010628 0.000004 -0.007293 0.000004 0.007305 0.012491 0.010625 0.002883 0.008826 -0.000396 0.000396 -0.000000 0.000004 -0.000580 0.000574 -0.002176 0.002176 -0.001851 -0.000696 0.001848 0.000696 -0.000002 0.000028 0.000002 -0.000028 0.000000 0.000000 0.000000 0.000219 -0.001152 -0.009529 -0.001099 0.000113 0.000015 -0.006269 0.000004 0.006281 0.001136 -0.000120 0.001075 0.009535 0.2277 0.4707 0.8524 -0.2651 0.8723 -0.4109 0.937 0.1324 -0.3234 -9.0E-4 -0.0 0.001 -0.036 -0.002 0.037 -0.013 -0.001 0.013 -0.012 -0.001 0.012 1 N 14 -0.2278 -0.4707 0.8524 -0.266 0.8722 0.4106 0.9367 0.1332 0.3239 -9.0E-4 -0.0 0.001 -0.036 -0.002 0.037 -0.013 -0.001 0.013 -0.012 -0.001 0.012 2 N 14 0.0 0.0014 1.0 -0.012 0.9999 -0.0014 0.9999 0.012 -0.0 -0.0013 -0.0011 0.0024 -0.224 -0.189 0.414 -0.08 -0.068 0.148 -0.075 -0.063 0.138 3 B 11 -5.0E-4 -3.0E-4 1.0 0.9152 0.4029 6.0E-4 -0.4029 0.9152 1.0E-4 -0.0149 -0.0132 0.0281 -2.0 -1.769 3.768 -0.713 -0.631 1.345 -0.667 -0.59 1.257 4 C 13 0.5433 0.6841 0.4866 -0.3927 -0.3052 0.8676 0.742 -0.6624 0.1028 -0.0024 -0.002 0.0044 -0.325 -0.267 0.592 -0.116 -0.095 0.211 -0.108 -0.089 0.198 5 C 13 0.5439 0.6833 -0.4871 0.3918 0.3066 0.8675 0.7421 -0.6627 -0.101 -0.0024 -0.002 0.0044 -0.326 -0.269 0.595 -0.116 -0.096 0.212 -0.109 -0.09 0.198 6 C 13 -0.357 0.2445 0.9015 0.8521 0.4806 0.2071 -0.3826 0.8422 -0.38 -0.0027 -0.0018 0.0044 -1.416 -0.943 2.359 -0.505 -0.336 0.842 -0.472 -0.314 0.787 7 H 1 0.3552 -0.2445 0.9022 0.8528 0.48 -0.2057 -0.3827 0.8425 0.379 -0.0027 -0.0018 0.0044 -1.419 -0.943 2.363 -0.506 -0.337 0.843 -0.473 -0.315 0.788 8 H 1 -0.1919 0.9664 0.1712 -0.4174 -0.2382 0.8769 0.8882 0.0968 0.4491 -0.0091 0.0029 0.0061 -0.35 0.114 0.237 -0.125 0.041 0.084 -0.117 0.038 0.079 9 N 14 0.4008 0.82 0.4086 -0.4712 -0.198 0.8595 0.7857 -0.537 0.307 -0.0014 -9.0E-4 0.0023 -0.747 -0.459 1.206 -0.267 -0.164 0.43 -0.249 -0.153 0.402 10 H 1 -0.191 0.9666 -0.171 0.4162 0.2375 0.8777 0.889 0.0965 -0.4477 -0.0091 0.0029 0.0061 -0.35 0.113 0.237 -0.125 0.04 0.085 -0.117 0.038 0.079 11 N 14 0.4011 0.8198 -0.4086 0.4709 0.1981 0.8597 0.7857 -0.5373 -0.3066 -0.0014 -9.0E-4 0.0023 -0.749 -0.46 1.209 -0.267 -0.164 0.431 -0.25 -0.153 0.403 12 H 1 0.1637 0.9793 0.1186 0.1873 -0.1489 0.9709 0.9686 -0.1367 -0.2078 -6.0E-4 -3.0E-4 9.0E-4 -0.084 -0.041 0.125 -0.03 -0.015 0.044 -0.028 -0.014 0.042 13 C 13 0.3355 0.5028 0.7967 -0.0309 0.8511 -0.5241 0.9415 -0.1512 -0.3011 -3.0E-4 -3.0E-4 6.0E-4 -0.164 -0.148 0.312 -0.058 -0.053 0.111 -0.055 -0.05 0.104 14 H 1 0.1635 0.9794 -0.1183 -0.1871 0.1486 0.971 0.9686 -0.1367 0.2076 -6.0E-4 -3.0E-4 9.0E-4 -0.084 -0.041 0.125 -0.03 -0.015 0.044 -0.028 -0.014 0.042 15 C 13 -0.3353 -0.5022 0.7971 -0.0306 0.8514 0.5236 0.9416 -0.1512 0.3008 -3.0E-4 -3.0E-4 6.0E-4 -0.163 -0.148 0.312 -0.058 -0.053 0.111 -0.055 -0.049 0.104 16 H 1 0.1799 0.9837 1.0E-4 1.0E-4 -1.0E-4 1.0 0.9837 -0.1799 -2.0E-4 -4.0E-4 -3.0E-4 6.0E-4 -0.062 -0.049 0.111 -0.022 -0.018 0.04 -0.021 -0.016 0.037 17 B 11 0.0032 0.0152 0.9999 0.1951 0.9807 -0.0156 0.9808 -0.1951 -2.0E-4 -2.0E-4 -2.0E-4 4.0E-4 -0.104 -0.103 0.207 -0.037 -0.037 0.074 -0.035 -0.034 0.069 18 H 1 -2.0E-4 -1.0E-4 1.0 -0.2048 0.9788 1.0E-4 0.9788 0.2048 2.0E-4 -0.0015 -0.001 0.0026 -0.166 -0.11 0.277 -0.059 -0.039 0.099 -0.055 -0.037 0.092 19 I 127 0.77 0.6381 -3.0E-4 4.0E-4 1.0E-4 1.0 -0.6381 0.77 2.0E-4 -0.5218 -0.5208 1.0426 -70.026 -69.884 139.91 -24.987 -24.936 49.923 -23.358 -23.311 46.669 20 C 13 0.8298 0.1448 0.539 -0.145 0.9885 -0.0423 -0.5389 -0.043 0.8413 -0.0104 -0.0068 0.0172 -1.398 -0.909 2.307 -0.499 -0.324 0.823 -0.466 -0.303 0.769 21 C 13 0.1624 0.6588 0.7346 0.8191 -0.5052 0.2719 -0.5502 -0.5575 0.6216 -0.0095 -0.0079 0.0174 -5.065 -4.197 9.262 -1.807 -1.498 3.305 -1.689 -1.4 3.089 22 H 1 0.8548 0.5052 0.1189 -0.5064 0.862 -0.0224 -0.1138 -0.0411 0.9926 -0.0094 -0.007 0.0164 -5.012 -3.76 8.772 -1.788 -1.342 3.13 -1.672 -1.254 2.926 23 H 1 0.4442 0.8136 0.3752 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NGot= 1572864000 LenX= 1572633870 LenY= 1572522540 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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AuxInfo=1/0/N:5,6,13,15,4,17,3,19,9,11,1,2;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,11.2,12.2;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HBHIC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:2.2214,.8621,-1.3214;2.2225,.8625,1.3202;1.5455,.6305,-.0003;.1702,1.4599,.0001;-1.6668,2.5335,.6808;-1.6672,2.5334,-.6798;-2.3823,2.9375,1.3893;-2.3831,2.9371,-1.3879;-.5192,1.8733,1.0664;-.1767,1.684,2.0048;-.5198,1.8731,-1.0659;-.1778,1.6836,-2.0044;3.4986,.9992,-1.3297;3.9849,1.1794,-2.3077;3.4997,.9996,1.3275;3.9867,1.1801,2.305;4.339,.9037,-.0014;5.5404,.7736,-.0019;.8415,-1.5726,.0004;-3.7757,-.4648,-.0005;-3.1157,-.8521,-1.2826;-2.7794,-1.9021,-1.2638;-3.7825,-.7159,-2.1486;-2.1973,-.2601,-1.4737;-4.8643,.558,-.0007;-5.507,.4705,.8905;-4.4702,1.5971,.0005;-5.5055,.4719,-.8931;-3.1163,-.852,1.2819;-2.1984,-.2593,1.4738;-3.7838,-.7164,2.1475;-2.7793,-1.9017,1.2631; 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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 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 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 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 /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_p_tBuI_neutro.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 2 2 3 3 4 4 5 5 5 6 6 9 9 11 11 13 13 15 15 17 20 20 20 21 21 21 25 25 25 29 29 29 3 13 3 15 4 19 9 11 6 7 9 8 11 10 30 12 24 14 17 16 17 18 21 25 29 22 23 24 26 27 28 30 31 32 1.5019 1.2846 1.5019 1.2846 1.6061 2.3128 1.3353 1.3353 1.3606 1.0849 1.379 1.0849 1.379 1.0167 2.7448 1.0167 2.7442 1.1069 1.5747 1.1069 1.5747 1.2085 1.4931 1.4938 1.4931 1.1026 1.1014 1.1093 1.1022 1.1113 1.1022 1.1093 1.1014 1.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 1 2 2 4 3 3 9 6 6 7 5 5 8 4 4 4 5 5 10 4 4 4 6 6 12 1 1 14 2 2 16 13 13 15 21 21 25 20 20 20 22 22 23 11 20 20 20 26 26 27 20 20 20 30 30 31 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 15 15 15 17 17 17 20 20 20 21 21 21 21 21 21 24 25 25 25 25 25 25 29 29 29 29 29 29 30 13 15 2 4 19 4 19 19 9 11 11 7 9 9 8 11 11 5 10 30 10 30 30 6 12 24 12 24 24 14 17 17 16 17 17 15 18 18 25 29 29 22 23 24 23 24 24 21 26 27 28 27 28 28 30 31 32 31 32 32 29 118.009 118.0093 123.1429 107.8152 106.5037 107.8181 106.503 103.3707 127.0227 127.0182 105.9587 130.757 106.2488 122.9925 130.757 106.2487 122.9925 110.7662 120.3621 101.1762 128.8714 84.5126 85.6696 110.7665 120.3604 101.1865 128.8729 84.5619 85.6158 117.3813 121.2393 121.3778 117.3813 121.2392 121.378 115.0741 122.4623 122.4624 119.9777 118.3631 119.9676 111.54 112.0515 112.049 108.4121 104.9905 107.4457 153.5589 111.7442 112.4447 111.747 106.2685 108.0141 106.2745 112.0477 112.0504 111.5415 107.4426 104.9936 108.4132 153.5956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 13 13 13 3 3 15 15 15 3 3 1 1 2 2 19 19 3 3 3 11 11 11 3 3 3 9 9 9 7 7 9 9 6 6 6 7 7 7 5 5 5 8 8 8 4 5 10 4 6 12 1 1 14 14 2 2 16 16 25 25 25 29 29 29 21 21 21 29 29 29 21 21 21 25 25 25 20 22 23 20 31 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 29 29 29 3 3 3 13 13 3 3 3 15 15 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 30 30 30 24 24 24 17 17 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 24 24 24 30 30 30 2 4 19 14 17 1 4 19 16 17 9 11 9 11 9 11 5 10 30 5 10 30 6 12 24 6 12 24 8 11 8 11 4 10 30 4 10 30 4 12 24 4 12 24 29 29 29 21 21 21 15 18 15 18 13 18 13 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 11 11 11 9 9 9 14.5131 140.9326 -108.6688 -179.4069 1.0383 -14.5125 -140.9308 108.6697 179.407 -1.0393 -157.6032 22.6428 -22.6532 157.5928 89.872 -89.8821 -178.7568 1.0833 -90.4374 1.039 -179.121 89.3583 178.7564 -1.0834 90.3797 -1.0394 179.1208 -89.4161 -0.0008 -179.5152 179.5138 -0.0006 -0.6512 179.5261 -100.5449 178.9104 -0.9123 79.0167 0.6522 -179.5254 100.5751 -178.9092 0.9132 -78.9863 -83.4257 26.7007 156.4585 83.6224 -26.5127 -156.2733 -14.8183 165.5608 165.6447 -13.9761 14.8189 -165.5603 -165.6454 13.9755 -149.0263 -27.2737 93.5936 45.7932 167.5459 -71.5869 158.0555 -82.5334 36.8874 -37.003 82.4081 -158.1711 71.6355 -167.5029 -45.7485 -93.5465 27.3152 149.0695 -16.7596 -137.9933 106.7362 16.6029 -106.8886 137.8397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00004 0.00009 0.00084 0.00195 0.00227 0.00272 0.00317 0.00394 0.00497 0.00573 0.00838 0.00863 0.00985 0.01093 0.01152 0.01485 0.01533 0.01745 0.02687 0.02922 0.03476 0.03688 0.03929 0.04048 0.04334 0.04506 0.04699 0.04902 0.05131 0.05587 0.05694 0.06760 0.06851 0.07060 0.07971 0.08149 0.08968 0.09418 0.09540 0.09804 0.09945 0.10318 0.10699 0.10956 0.11355 0.11390 0.11721 0.13067 0.13390 0.13932 0.15144 0.16160 0.16823 0.17410 0.17683 0.18320 0.20615 0.21937 0.22539 0.22859 0.24241 0.24519 0.27661 0.28884 0.28994 0.30103 0.31160 0.31998 0.32268 0.32383 0.32642 0.33476 0.33914 0.34113 0.34137 0.34219 0.34317 0.34361 0.35020 0.38519 0.38655 0.41473 0.45258 0.46728 0.47277 0.49105 0.59101 0.63348 0.72597 Angle between quadratic step and forces= 77.34 degrees. 1 2 0.00039975 0.00000013 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.83824 2.42752 2.83823 2.42752 3.03506 4.37060 2.52340 2.52340 2.57116 2.05017 2.60591 2.05017 2.60590 1.92124 5.18691 1.92124 5.18570 2.09179 2.97576 2.09179 2.97575 2.28372 2.82158 2.82287 2.82158 2.08364 2.08133 2.09629 2.08284 2.10004 2.08281 2.09630 2.08134 2.08363 2.05965 2.05965 2.14925 1.88173 1.85884 1.88178 1.85883 1.80416 2.21696 2.21689 1.84933 2.28214 1.85439 2.14662 2.28214 1.85439 2.14662 1.93324 2.10072 1.76586 2.24923 1.47502 1.49522 1.93324 2.10068 1.76604 2.24926 1.47588 1.49428 2.04869 2.11603 2.11844 2.04869 2.11602 2.11845 2.00842 2.13737 2.13737 2.09401 2.06583 2.09383 1.94674 1.95567 1.95562 1.89215 1.83243 1.87528 2.68011 1.95030 1.96253 1.95035 1.85473 1.88520 1.85484 1.95560 1.95565 1.94677 1.87523 1.83248 1.89217 2.68075 0.25330 2.45974 -1.89663 -3.13124 0.01812 -0.25329 -2.45971 1.89664 3.13124 -0.01814 -2.75069 0.39519 -0.39537 2.75051 1.56856 -1.56874 -3.11989 0.01891 -1.57843 0.01813 -3.12625 1.55960 3.11989 -0.01891 1.57742 -0.01814 3.12625 -1.56060 -0.00001 -3.13313 3.13311 -0.00001 -0.01137 3.13332 -1.75484 3.12258 -0.01592 1.37910 0.01138 -3.13331 1.75537 -3.12255 0.01594 -1.37857 -1.45605 0.46602 2.73072 1.45949 -0.46273 -2.72748 -0.25863 2.88958 2.89105 -0.24393 0.25864 -2.88957 -2.89106 0.24392 -2.60100 -0.47602 1.63352 0.79924 2.92423 -1.24943 2.75859 -1.44048 0.64381 -0.64582 1.43829 -2.76061 1.25028 -2.92348 -0.79846 -1.63269 0.47674 2.60175 -0.29251 -2.40844 1.86290 0.28978 -1.86556 2.40576 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00032 0.00015 0.00014 0.00006 0.00098 0.00091 0.00095 -0.00031 -0.00065 -0.00024 -0.00059 0.00030 0.00065 0.00024 0.00058 0.00010 0.00008 0.00021 0.00029 0.00027 0.00040 -0.00025 -0.00026 -0.00021 -0.00043 -0.00044 -0.00039 -0.00000 0.00008 0.00008 0.00018 0.00026 0.00026 -0.00084 -0.00077 -0.00076 0.00007 0.00002 0.00002 2.83820 2.42753 2.83818 2.42753 3.03506 4.37075 2.52340 2.52340 2.57115 2.05017 2.60591 2.05017 2.60590 1.92123 5.18644 1.92124 5.18495 2.09178 2.97574 2.09178 2.97573 2.28373 2.82158 2.82290 2.82159 2.08366 2.08132 2.09630 2.08284 2.10002 2.08281 2.09631 2.08133 2.08364 2.05967 2.05968 2.14923 1.88177 1.85883 1.88184 1.85882 1.80408 2.21698 2.21688 1.84932 2.28220 1.85439 2.14656 2.28220 1.85439 2.14656 1.93324 2.10076 1.76562 2.24918 1.47492 1.49553 1.93325 2.10072 1.76611 2.24921 1.47624 1.49393 2.04869 2.11595 2.11852 2.04869 2.11595 2.11852 2.00846 2.13735 2.13736 2.09400 2.06585 2.09376 1.94671 1.95567 1.95566 1.89214 1.83234 1.87536 2.67977 1.95029 1.96250 1.95036 1.85475 1.88518 1.85489 1.95562 1.95564 1.94675 1.87529 1.83242 1.89217 2.68090 0.25336 2.45991 -1.89654 -3.13117 0.01825 -0.25336 -2.45988 1.89654 3.13118 -0.01826 -2.75070 0.39510 -0.39532 2.75047 1.56859 -1.56880 -3.11997 0.01887 -1.57870 0.01814 -3.12621 1.55940 3.11996 -0.01888 1.57709 -0.01814 3.12620 -1.56102 -0.00002 -3.13300 3.13297 -0.00001 -0.01137 3.13328 -1.75455 3.12246 -0.01608 1.37927 0.01138 -3.13326 1.75557 -3.12243 0.01611 -1.37825 -1.45590 0.46616 2.73077 1.46046 -0.46182 -2.72653 -0.25893 2.88893 2.89080 -0.24452 0.25894 -2.88892 -2.89082 0.24450 -2.60090 -0.47594 1.63372 0.79953 2.92449 -1.24903 2.75834 -1.44074 0.64360 -0.64625 1.43785 -2.76100 1.25027 -2.92339 -0.79839 -1.63252 0.47700 2.60201 -0.29335 -2.40921 1.86214 0.28985 -1.86553 2.40578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001997 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.356647e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 333 A 316 A 316 554 333 67 66 1260.3105053606 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 -0.0260074365 0.000000 2.641624 0.000000 1.501930 1.501924 0.000000 2.512239 2.512280 1.606087 0.000000 4.681960 4.281068 3.795308 2.233934 0.000000 4.280907 4.682022 3.795283 2.233933 1.360599 0.000000 5.731419 5.051161 4.762428 3.260072 1.084905 2.226124 0.000000 5.050953 5.731461 4.762387 3.260070 2.226123 1.084905 2.777164 0.000000 3.772934 2.933050 2.635401 1.335328 1.378986 2.191531 2.169776 3.260319 0.000000 4.182065 2.626661 2.845346 2.046743 2.166778 3.185871 2.610510 4.236606 1.016675 0.000000 2.932861 3.772916 2.635348 1.335326 2.191528 1.378982 3.260316 2.169772 2.132300 3.095536 0.000000 2.626342 4.181942 2.845227 2.046727 3.185875 2.166790 4.236613 2.610530 3.095531 4.009142 1.016678 0.000000 1.284587 2.944432 2.391245 3.613763 5.751339 5.427859 6.762772 6.193051 4.759023 5.009553 4.120800 3.799965 0.000000 2.045334 4.045787 3.402352 4.467282 6.534998 6.035666 7.569631 6.669879 5.670329 6.014177 4.723933 4.204094 1.106928 0.000000 2.944435 1.284588 2.391245 3.613792 5.428017 5.751356 6.193275 6.762753 4.121003 3.800334 4.758947 5.009335 2.657275 3.671851 0.000000 4.045790 2.045334 3.402349 4.467322 6.035878 6.535056 6.670178 7.569656 4.724172 4.204511 5.670275 6.013976 3.671853 4.612698 1.106928 0.000000 2.495598 2.495594 2.806752 4.205704 6.260227 6.260149 7.158577 7.158441 5.067709 5.002435 5.067558 5.002118 1.574704 2.349501 1.574701 2.349501 0.000000 3.572771 3.572768 3.997448 5.413908 7.450302 7.450216 8.329880 8.329725 6.250533 6.127023 6.250370 6.126682 2.446019 2.810871 2.446018 2.810872 1.208491 0.000000 3.094923 3.094906 2.312824 3.105910 4.859497 4.859523 5.715101 5.715141 3.855108 3.957227 3.855170 3.957319 3.929834 4.772998 3.929828 4.772983 4.285343 5.252072 0.000000 6.282544 6.283609 5.432765 4.390269 3.728537 3.727794 3.930476 3.929027 4.148487 4.646676 4.147451 4.644947 7.538285 8.261545 7.539181 8.262958 8.229220 9.398043 4.748206 0.000000 5.605772 6.181479 5.056646 4.217590 4.173425 3.731418 4.694475 3.860867 4.437107 5.086942 3.769920 3.947377 6.868700 7.456307 7.348829 8.212549 7.765068 8.900089 4.221910 1.493113 0.000000 5.714187 6.272050 5.168707 4.647640 4.969330 4.609924 5.533314 4.856971 4.979146 5.506163 4.404143 4.491481 6.916332 7.506085 7.386610 8.247263 7.754818 8.830131 3.849386 2.157326 1.102617 0.000000 6.262673 7.112204 5.900498 4.997476 4.800087 4.146070 5.274860 3.985160 5.262074 6.000997 4.303493 4.332648 7.525083 7.996877 8.249643 9.153718 8.555193 9.682126 5.170420 2.162702 1.101393 1.787730 0.000000 4.561476 5.347903 4.119779 3.276472 3.567589 2.952071 4.295933 3.203743 3.717438 4.467878 2.744153 2.852625 5.835215 6.402102 6.472167 7.388825 6.800300 7.943952 3.623481 2.168760 1.109309 1.754732 1.782195 0.000000 7.214188 7.215277 6.410273 5.114663 3.819886 3.819030 3.708665 3.706854 4.663584 5.221488 4.662492 5.219672 8.479398 9.166098 8.480331 9.167593 9.209774 10.406982 6.090660 1.493801 2.586453 3.463301 2.721544 3.154727 0.000000 8.048216 7.751303 7.110342 5.831118 4.364325 4.633062 4.012277 4.586240 5.184304 5.579122 5.537726 6.184789 9.290316 10.041248 9.032780 9.624722 9.895735 11.087524 6.728286 2.160132 3.491427 4.208283 3.690170 4.132463 1.102191 0.000000 6.860467 6.861024 6.092932 4.642453 3.033015 3.032589 2.843361 2.842425 4.101625 4.739128 4.101136 4.738352 8.101232 8.774492 8.101706 8.775249 8.836436 10.044470 6.185591 2.175778 3.078982 4.086762 3.231366 3.284639 1.111295 1.770893 0.000000 7.748571 8.048112 7.109061 5.829832 4.632827 4.362073 4.587182 4.008886 5.537737 6.185689 5.181688 5.575565 9.030087 9.621271 9.289902 10.041475 9.894140 11.085878 6.727716 2.160156 2.759690 3.633804 2.440470 3.437604 1.102177 1.783531 1.770952 0.000000 6.181137 5.607429 5.057124 4.217716 3.731569 4.172443 3.861421 4.692884 3.770789 3.949111 4.436219 5.085630 7.348820 8.212131 6.870366 7.458517 7.765972 8.901092 4.222056 1.493114 2.564558 2.774311 3.497257 2.964532 2.586322 2.760032 3.077899 3.491637 0.000000 5.348401 4.563579 4.120897 3.276863 2.951542 3.566404 3.203194 4.294242 2.744794 2.854137 3.716806 4.467120 6.473027 7.389380 5.837369 6.404632 6.801925 7.945701 3.624461 2.168748 2.964883 3.245060 3.979848 2.947456 3.154232 3.437944 3.282979 4.131959 1.109313 0.000000 7.112439 6.265144 5.901560 4.998141 4.146694 4.799433 3.986216 5.273423 4.304984 4.335174 5.261605 6.000052 8.250320 9.153954 7.527675 8.000160 8.556939 9.684023 5.170709 2.162692 3.497188 3.748499 4.296060 3.979704 2.721483 2.440972 3.230025 3.690690 1.101398 1.782167 0.000000 6.270960 5.715018 5.168386 4.647052 4.609585 4.968058 4.857073 5.531630 4.404251 4.492352 4.977769 5.504371 7.385827 8.246097 6.917191 7.507503 7.754922 8.830342 3.848763 2.157340 2.774062 2.526889 3.748610 3.244019 3.463366 3.634089 4.085965 4.208925 1.102610 1.754766 1.787739 0.000000 C9H16B2IN4(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 0 312.6495699999999 AuxInfo=1/0/N:5,6,13,15,4,17,3,19,9,11,1,2;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,11.2,12.2;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HBHIC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.1642,.8166,1.3213;-2.1653,.817,-1.3204;-1.4924,.5736,.0002;-.1031,1.3795,-.0002;1.7519,2.4217,-.6809;1.7523,2.4215,.6797;2.4742,2.8133,-1.3894;2.475,2.813,1.3878;.5932,1.781,-1.0665;.2475,1.5976,-2.0049;.5938,1.7808,1.0658;.2487,1.5971,2.0043;-3.4389,.9755,1.3296;-3.9221,1.164,2.3076;-3.44,.9759,-1.3277;-3.9239,1.1647,-2.3051;-4.2807,.8943,.0013;-5.4842,.7847,.0018;-.826,-1.6412,-.0005;3.8094,-.6122,.0004;3.1429,-.9882,1.2825;2.7888,-2.0323,1.2637;3.8119,-.8633,2.1485;2.2347,-.3806,1.4736;4.9153,.392,.0006;5.5564,.2935,-.8906;4.539,1.4376,-.0006;5.5549,.2949,.893;3.1435,-.9881,-1.282;2.2359,-.3799,-1.4739;3.8132,-.8639,-2.1476;2.7887,-2.0319,-1.2632; 0.5469434 0.2614383 0.2081968 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= 332 332 332 332 332 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -918.427938318199 -918.427938318 1 0.7549 7.273368526606e+02 -4.590425513058e+03 1.684376224155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572633870 LenY= 1572522540 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= 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. 9670 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.35D-14 1.01D-09 XBig12= 2.00D+02 3.79D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.35D-14 1.01D-09 XBig12= 2.19D+01 9.83D-01. 96 vectors produced by pass 2 Test12= 3.35D-14 1.01D-09 XBig12= 9.07D-01 1.44D-01. 96 vectors produced by pass 3 Test12= 3.35D-14 1.01D-09 XBig12= 1.06D-02 1.20D-02. 96 vectors produced by pass 4 Test12= 3.35D-14 1.01D-09 XBig12= 9.76D-05 9.76D-04. 96 vectors produced by pass 5 Test12= 3.35D-14 1.01D-09 XBig12= 8.44D-07 1.28D-04. 96 vectors produced by pass 6 Test12= 3.35D-14 1.01D-09 XBig12= 6.94D-09 1.43D-05. 58 vectors produced by pass 7 Test12= 3.35D-14 1.01D-09 XBig12= 6.13D-11 7.39D-07. 8 vectors produced by pass 8 Test12= 3.35D-14 1.01D-09 XBig12= 4.46D-13 8.80D-08. 3 vectors produced by pass 9 Test12= 3.35D-14 1.01D-09 XBig12= 5.96D-15 1.95D-08. 3 vectors produced by pass 10 Test12= 3.35D-14 1.01D-09 XBig12= 1.29D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 744 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.29 Bohr**3. 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6.701575 15.430947 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3416 6.0139 -0.0008 7.4173 -117.0036 -111.5972 -112.8356 5.8483 -0.0024 -0.0039 -3.1915 2.2150 0.9765 5.8483 -0.0024 -0.0039 -14.0154 -63.6475 -0.0431 12.8280 -2.4252 -0.0082 12.3949 -6.0515 -0.0226 -0.0011 -5060.7619 -1523.7494 -698.8598 138.5094 0.1144 128.0576 -0.0365 0.1116 -0.0461 -1049.8135 -914.0735 -347.2995 0.0140 0.0189 53.5049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -918.4279383 0.754865 0. 0.750019 2.686E-9 6.831E-6 0.2538557 0.2736266 -918.1543117 -918.1533675 -918.2313173 -2.5196648,1.793655,0.7260098,-4.2770989,-0.0017631,0.0029375 C01[X(C9H16B2I1N4)] -1.6675734 2.3948059 0.0003066 -0.5445796 0.1229092 0.176728 0.0606789 -0.4813254 0.1110788 -0.0850917 -0.0536732 -0.6448607 -0.5445901 0.1229064 -0.1768695 0.0605961 -0.4813334 -0.1111829 0.0849609 0.0535144 -0.6447665 1.1230665 0.1292856 -0.0001635 0.1244993 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0.000004486 -0.000000732 -0.000000789 312.6495699999999 AuxInfo=1/0/N:5,6,13,15,4,17,3,19,9,11,1,2;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,11.2,12.2;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HBHIC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:2.2214,.8621,-1.3214;2.2225,.8625,1.3202;1.5455,.6305,-.0003;.1702,1.4599,.0001;-1.6668,2.5335,.6808;-1.6672,2.5334,-.6798;-2.3823,2.9375,1.3893;-2.3831,2.9371,-1.3879;-.5192,1.8733,1.0664;-.1767,1.684,2.0048;-.5198,1.8731,-1.0659;-.1778,1.6836,-2.0044;3.4986,.9992,-1.3297;3.9849,1.1794,-2.3077;3.4997,.9996,1.3275;3.9867,1.1801,2.305;4.339,.9037,-.0014;5.5404,.7736,-.0019;.8415,-1.5726,.0004;-3.7757,-.4648,-.0005;-3.1157,-.8521,-1.2826;-2.7794,-1.9021,-1.2638;-3.7825,-.7159,-2.1486;-2.1973,-.2601,-1.4737;-4.8643,.558,-.0007;-5.507,.4705,.8905;-4.4702,1.5971,.0005;-5.5055,.4719,-.8931;-3.1163,-.852,1.2819;-2.1984,-.2593,1.4738;-3.7838,-.7164,2.1475;-2.7793,-1.9017,1.2631; Gaussian 16 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C9H16B2IN4)] 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 0 312.6495699999999 AuxInfo=1/0/N:5,6,13,15,4,17,3,19,9,11,1,2;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,11.2,12.2;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HBHIC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:2.2214,.8621,-1.3214;2.2225,.8625,1.3202;1.5455,.6305,-.0003;.1702,1.4599,.0001;-1.6668,2.5335,.6808;-1.6672,2.5334,-.6798;-2.3823,2.9375,1.3893;-2.3831,2.9371,-1.3879;-.5192,1.8733,1.0664;-.1767,1.684,2.0048;-.5198,1.8731,-1.0659;-.1778,1.6836,-2.0044;3.4986,.9992,-1.3297;3.9849,1.1794,-2.3077;3.4997,.9996,1.3275;3.9867,1.1801,2.305;4.339,.9037,-.0014;5.5404,.7736,-.0019;.8415,-1.5726,.0004;-3.7757,-.4648,-.0005;-3.1157,-.8521,-1.2826;-2.7794,-1.9021,-1.2638;-3.7825,-.7159,-2.1486;-2.1973,-.2601,-1.4737;-4.8643,.558,-.0007;-5.507,.4705,.8905;-4.4702,1.5971,.0005;-5.5055,.4719,-.8931;-3.1163,-.852,1.2819;-2.1984,-.2593,1.4738;-3.7838,-.7164,2.1475;-2.7793,-1.9017,1.2631; chk=15_p_tBuI_neutro.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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 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 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 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 /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_p_tBuI_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 839 A 739 A 739 1146 839 67 66 1260.3105053606 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 -0.0260074365 0.000000 2.641624 0.000000 1.501930 1.501924 0.000000 2.512239 2.512280 1.606087 0.000000 4.681960 4.281068 3.795308 2.233934 0.000000 4.280907 4.682022 3.795283 2.233933 1.360599 0.000000 5.731419 5.051161 4.762428 3.260072 1.084905 2.226124 0.000000 5.050953 5.731461 4.762387 3.260070 2.226123 1.084905 2.777164 0.000000 3.772934 2.933050 2.635401 1.335328 1.378986 2.191531 2.169776 3.260319 0.000000 4.182065 2.626661 2.845346 2.046743 2.166778 3.185871 2.610510 4.236606 1.016675 0.000000 2.932861 3.772916 2.635348 1.335326 2.191528 1.378982 3.260316 2.169772 2.132300 3.095536 0.000000 2.626342 4.181942 2.845227 2.046727 3.185875 2.166790 4.236613 2.610530 3.095531 4.009142 1.016678 0.000000 1.284587 2.944432 2.391245 3.613763 5.751339 5.427859 6.762772 6.193051 4.759023 5.009553 4.120800 3.799965 0.000000 2.045334 4.045787 3.402352 4.467282 6.534998 6.035666 7.569631 6.669879 5.670329 6.014177 4.723933 4.204094 1.106928 0.000000 2.944435 1.284588 2.391245 3.613792 5.428017 5.751356 6.193275 6.762753 4.121003 3.800334 4.758947 5.009335 2.657275 3.671851 0.000000 4.045790 2.045334 3.402349 4.467322 6.035878 6.535056 6.670178 7.569656 4.724172 4.204511 5.670275 6.013976 3.671853 4.612698 1.106928 0.000000 2.495598 2.495594 2.806752 4.205704 6.260227 6.260149 7.158577 7.158441 5.067709 5.002435 5.067558 5.002118 1.574704 2.349501 1.574701 2.349501 0.000000 3.572771 3.572768 3.997448 5.413908 7.450302 7.450216 8.329880 8.329725 6.250533 6.127023 6.250370 6.126682 2.446019 2.810871 2.446018 2.810872 1.208491 0.000000 3.094923 3.094906 2.312824 3.105910 4.859497 4.859523 5.715101 5.715141 3.855108 3.957227 3.855170 3.957319 3.929834 4.772998 3.929828 4.772983 4.285343 5.252072 0.000000 6.282544 6.283609 5.432765 4.390269 3.728537 3.727794 3.930476 3.929027 4.148487 4.646676 4.147451 4.644947 7.538285 8.261545 7.539181 8.262958 8.229220 9.398043 4.748206 0.000000 5.605772 6.181479 5.056646 4.217590 4.173425 3.731418 4.694475 3.860867 4.437107 5.086942 3.769920 3.947377 6.868700 7.456307 7.348829 8.212549 7.765068 8.900089 4.221910 1.493113 0.000000 5.714187 6.272050 5.168707 4.647640 4.969330 4.609924 5.533314 4.856971 4.979146 5.506163 4.404143 4.491481 6.916332 7.506085 7.386610 8.247263 7.754818 8.830131 3.849386 2.157326 1.102617 0.000000 6.262673 7.112204 5.900498 4.997476 4.800087 4.146070 5.274860 3.985160 5.262074 6.000997 4.303493 4.332648 7.525083 7.996877 8.249643 9.153718 8.555193 9.682126 5.170420 2.162702 1.101393 1.787730 0.000000 4.561476 5.347903 4.119779 3.276472 3.567589 2.952071 4.295933 3.203743 3.717438 4.467878 2.744153 2.852625 5.835215 6.402102 6.472167 7.388825 6.800300 7.943952 3.623481 2.168760 1.109309 1.754732 1.782195 0.000000 7.214188 7.215277 6.410273 5.114663 3.819886 3.819030 3.708665 3.706854 4.663584 5.221488 4.662492 5.219672 8.479398 9.166098 8.480331 9.167593 9.209774 10.406982 6.090660 1.493801 2.586453 3.463301 2.721544 3.154727 0.000000 8.048216 7.751303 7.110342 5.831118 4.364325 4.633062 4.012277 4.586240 5.184304 5.579122 5.537726 6.184789 9.290316 10.041248 9.032780 9.624722 9.895735 11.087524 6.728286 2.160132 3.491427 4.208283 3.690170 4.132463 1.102191 0.000000 6.860467 6.861024 6.092932 4.642453 3.033015 3.032589 2.843361 2.842425 4.101625 4.739128 4.101136 4.738352 8.101232 8.774492 8.101706 8.775249 8.836436 10.044470 6.185591 2.175778 3.078982 4.086762 3.231366 3.284639 1.111295 1.770893 0.000000 7.748571 8.048112 7.109061 5.829832 4.632827 4.362073 4.587182 4.008886 5.537737 6.185689 5.181688 5.575565 9.030087 9.621271 9.289902 10.041475 9.894140 11.085878 6.727716 2.160156 2.759690 3.633804 2.440470 3.437604 1.102177 1.783531 1.770952 0.000000 6.181137 5.607429 5.057124 4.217716 3.731569 4.172443 3.861421 4.692884 3.770789 3.949111 4.436219 5.085630 7.348820 8.212131 6.870366 7.458517 7.765972 8.901092 4.222056 1.493114 2.564558 2.774311 3.497257 2.964532 2.586322 2.760032 3.077899 3.491637 0.000000 5.348401 4.563579 4.120897 3.276863 2.951542 3.566404 3.203194 4.294242 2.744794 2.854137 3.716806 4.467120 6.473027 7.389380 5.837369 6.404632 6.801925 7.945701 3.624461 2.168748 2.964883 3.245060 3.979848 2.947456 3.154232 3.437944 3.282979 4.131959 1.109313 0.000000 7.112439 6.265144 5.901560 4.998141 4.146694 4.799433 3.986216 5.273423 4.304984 4.335174 5.261605 6.000052 8.250320 9.153954 7.527675 8.000160 8.556939 9.684023 5.170709 2.162692 3.497188 3.748499 4.296060 3.979704 2.721483 2.440972 3.230025 3.690690 1.101398 1.782167 0.000000 6.270960 5.715018 5.168386 4.647052 4.609585 4.968058 4.857073 5.531630 4.404251 4.492352 4.977769 5.504371 7.385827 8.246097 6.917191 7.507503 7.754922 8.830342 3.848763 2.157340 2.774062 2.526889 3.748610 3.244019 3.463366 3.634089 4.085965 4.208925 1.102610 1.754766 1.787739 0.000000 C9H16B2IN4(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 0 312.6495699999999 AuxInfo=1/0/N:5,6,13,15,4,17,3,19,9,11,1,2;21,25,29,20/E:(1,2)(3,4)(9,10)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,11.2,12.2;4.3/rA:32nN2N2B4C3C3C3HHNHNHC3HC3HBHIC3CHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;s3;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;/rC:-2.1642,.8166,1.3213;-2.1653,.817,-1.3204;-1.4924,.5736,.0002;-.1031,1.3795,-.0002;1.7519,2.4217,-.6809;1.7523,2.4215,.6797;2.4742,2.8133,-1.3894;2.475,2.813,1.3878;.5932,1.781,-1.0665;.2475,1.5976,-2.0049;.5938,1.7808,1.0658;.2487,1.5971,2.0043;-3.4389,.9755,1.3296;-3.9221,1.164,2.3076;-3.44,.9759,-1.3277;-3.9239,1.1647,-2.3051;-4.2807,.8943,.0013;-5.4842,.7847,.0018;-.826,-1.6412,-.0005;3.8094,-.6122,.0004;3.1429,-.9882,1.2825;2.7888,-2.0323,1.2637;3.8119,-.8633,2.1485;2.2347,-.3806,1.4736;4.9153,.392,.0006;5.5564,.2935,-.8906;4.539,1.4376,-.0006;5.5549,.2949,.893;3.1435,-.9881,-1.282;2.2359,-.3799,-1.4739;3.8132,-.8639,-2.1476;2.7887,-2.0319,-1.2632; 0.5469434 0.2614383 0.2081968 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= 829 829 829 829 829 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -918.780977888157 -918.940455167200 -0.159477279044 -919.106149481741 -0.165694314540 -919.106447226272 -0.000297744531 -919.106501933675 -0.000054707403 -919.106517632880 -0.000015699205 -919.106518776405 -0.000001143525 -919.106518980851 -0.000000204446 -919.106519000512 -0.000000019661 -919.106519003378 -0.000000002866 -919.106519003670 -0.000000000292 -919.106519003717 -0.000000000047 -919.106519003749 -0.000000000032 -919.106519004 13 0.7551 7.313973957422e+02 -4.595717331771e+03 1.684928919101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571438146 LenY= 1570733386 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 N N B C C C H H N H N H C H C H B H I C C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00003 0.00002 0.00001 0.00010 0.00033 0.00033 0.00001 0.00001 0.00051 0.00002 0.00051 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.08731 -0.02906 0.01048 0.00324 0.02615 -0.02937 0.00666 0.02779 0.00661 -0.02905 0.02615 0.00325 0.01045 0.00809 0.00808 0.01813 0.11097 0.37105 0.36994 0.04594 0.04501 0.16479 0.06828 0.16487 0.06848 -0.00240 -0.00135 -0.00241 -0.00135 0.00126 0.00043 0.00036 98.15176 -32.66606 46.82785 14.47290 116.90568 -33.02026 29.76732 124.20865 29.56697 -32.66230 116.88912 14.52230 46.72887 0.00289 0.00288 0.00647 0.03960 0.13240 0.13200 0.01639 0.01606 0.05880 0.02436 0.05883 0.02444 -0.00086 -0.00048 -0.00086 -0.00048 0.00045 0.00015 0.00013 35.02299 -11.65606 16.70934 5.16429 41.71485 -11.78245 10.62172 44.32074 10.55023 -11.65472 41.70894 5.18192 16.67402 0.00270 0.00269 0.00605 0.03702 0.12377 0.12340 0.01532 0.01501 0.05497 0.02278 0.05500 0.02284 -0.00080 -0.00045 -0.00080 -0.00045 0.00042 0.00014 0.00012 32.73990 -10.89622 15.62009 4.82764 38.99554 -11.01437 9.92931 41.43155 9.86248 -10.89497 38.99001 4.84412 15.58707 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 0.001069 0.001069 0.001698 0.002166 -0.000115 -0.000113 -0.001231 -0.001233 0.001329 0.001053 0.001330 0.001054 0.000624 0.000442 0.000624 0.000442 0.000519 0.000357 0.002623 0.078717 -0.001994 -0.001041 -0.008969 0.003527 0.001772 0.007276 -0.002776 0.007250 -0.002004 0.003507 -0.008973 -0.001039 -0.000545 -0.000545 -0.000738 0.000601 0.002542 0.002544 0.002706 0.002711 -0.000008 -0.000327 -0.000010 -0.000326 -0.000291 -0.000236 -0.000290 -0.000236 -0.000243 -0.000173 -0.001297 0.481043 -0.006037 -0.000142 -0.007049 -0.007852 0.008177 -0.002305 0.011098 -0.002286 -0.006044 -0.007848 -0.007048 -0.000148 -0.000524 -0.000524 -0.000960 -0.002767 -0.002427 -0.002431 -0.001475 -0.001478 -0.001320 -0.000726 -0.001320 -0.000727 -0.000333 -0.000205 -0.000333 -0.000205 -0.000276 -0.000184 -0.001326 -0.559760 0.008031 0.001183 0.016018 0.004325 -0.009949 -0.004972 -0.008322 -0.004965 0.008048 0.004341 0.016020 0.001187 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 -0.000400 -0.000399 -0.000596 -0.003829 -0.003508 -0.003512 -0.001848 -0.001850 -0.002351 -0.001875 -0.002351 -0.001877 -0.000213 -0.000163 -0.000213 -0.000163 -0.000151 -0.000079 0.000815 -0.816597 -0.000948 0.007938 -0.000521 -0.001556 0.011659 0.009417 0.008098 0.009413 -0.000942 -0.001558 -0.000519 0.007932 -0.000346 0.000346 0.000000 -0.000000 0.000716 -0.000715 0.001051 -0.001051 0.001046 0.001439 -0.001047 -0.001440 -0.000182 -0.000215 0.000181 0.000215 -0.000000 -0.000000 0.000001 0.000134 -0.012311 -0.007715 -0.001958 -0.010715 -0.000003 -0.007290 0.000001 0.007296 0.012302 0.010716 0.001945 0.007718 0.000129 -0.000129 -0.000000 0.000000 -0.001166 0.001161 -0.002189 0.002189 -0.000387 -0.000891 0.000386 0.000891 0.000034 0.000048 -0.000034 -0.000048 0.000000 0.000000 0.000000 -0.000165 -0.001639 -0.009806 -0.002015 0.000184 0.000008 -0.005734 -0.000011 0.005747 0.001641 -0.000190 0.002020 0.009806 0.0844 0.836 -0.5422 0.2936 0.4991 0.8153 0.9522 -0.228 -0.2034 -7.0E-4 -6.0E-4 0.0012 -0.026 -0.022 0.048 -0.009 -0.008 0.017 -0.009 -0.007 0.016 1 N 14 0.0834 0.8342 0.5451 -0.294 -0.502 0.8133 0.9522 -0.2281 0.2034 -7.0E-4 -6.0E-4 0.0012 -0.026 -0.022 0.048 -0.009 -0.008 0.017 -0.009 -0.007 0.016 2 N 14 -0.0 1.0E-4 1.0 0.2255 0.9742 -1.0E-4 0.9742 -0.2255 1.0E-4 -0.001 -9.0E-4 0.0018 -0.164 -0.15 0.314 -0.059 -0.054 0.112 -0.055 -0.05 0.105 3 B 11 -5.0E-4 -7.0E-4 1.0 0.6324 0.7746 9.0E-4 0.7746 -0.6324 -0.0 -0.0028 -0.0025 0.0053 -0.371 -0.339 0.71 -0.132 -0.121 0.253 -0.124 -0.113 0.237 4 C 13 0.2371 0.3592 0.9026 0.7952 0.4619 -0.3928 -0.5581 0.8109 -0.1761 -0.0027 -0.0025 0.0052 -0.363 -0.336 0.699 -0.129 -0.12 0.249 -0.121 -0.112 0.233 5 C 13 -0.2352 -0.3574 0.9038 0.7956 0.4633 0.3902 -0.5582 0.8109 0.1754 -0.0027 -0.0025 0.0052 -0.363 -0.337 0.7 -0.129 -0.12 0.25 -0.121 -0.112 0.233 6 C 13 -0.3905 0.235 0.8901 0.8515 0.4598 0.2522 -0.35 0.8564 -0.3796 -0.0025 -0.0019 0.0044 -1.341 -1.023 2.364 -0.479 -0.365 0.844 -0.447 -0.341 0.789 7 H 1 0.3913 -0.2343 0.89 0.8512 0.4598 -0.2532 -0.3498 0.8566 0.3793 -0.0025 -0.0019 0.0044 -1.343 -1.024 2.367 -0.479 -0.365 0.844 -0.448 -0.342 0.789 8 H 1 0.5861 0.5799 -0.5658 0.1962 0.5759 0.7936 0.7861 -0.5762 0.2238 -0.002 -0.0013 0.0033 -0.077 -0.052 0.129 -0.028 -0.018 0.046 -0.026 -0.017 0.043 9 N 14 0.6505 0.6684 -0.3607 -0.0834 0.5349 0.8408 0.7549 -0.5169 0.4037 -0.0017 -0.0014 0.0031 -0.892 -0.766 1.657 -0.318 -0.273 0.591 -0.297 -0.255 0.553 10 H 1 0.5859 0.5801 0.5658 -0.196 -0.576 0.7936 0.7863 -0.5759 -0.2238 -0.002 -0.0013 0.0034 -0.077 -0.052 0.129 -0.028 -0.018 0.046 -0.026 -0.017 0.043 11 N 14 0.6508 0.6674 0.3622 0.082 -0.5359 0.8403 0.7548 -0.5171 -0.4035 -0.0017 -0.0014 0.0031 -0.893 -0.766 1.659 -0.319 -0.273 0.592 -0.298 -0.256 0.553 12 H 1 0.2092 0.1491 0.9664 0.179 0.9658 -0.1877 0.9614 -0.2123 -0.1753 -4.0E-4 -3.0E-4 7.0E-4 -0.049 -0.045 0.095 -0.018 -0.016 0.034 -0.016 -0.015 0.032 13 C 13 0.2998 0.8999 0.3166 0.1865 -0.3807 0.9057 0.9356 -0.2125 -0.282 -3.0E-4 -3.0E-4 5.0E-4 -0.146 -0.144 0.29 -0.052 -0.051 0.103 -0.049 -0.048 0.097 14 H 1 -0.2088 -0.148 0.9667 0.1793 0.9659 0.1866 0.9614 -0.2123 0.1752 -4.0E-4 -3.0E-4 7.0E-4 -0.049 -0.045 0.094 -0.018 -0.016 0.034 -0.016 -0.015 0.032 15 C 13 0.2995 0.9005 -0.3152 -0.1867 0.3793 0.9062 0.9356 -0.2125 0.2818 -3.0E-4 -3.0E-4 5.0E-4 -0.146 -0.144 0.29 -0.052 -0.051 0.103 -0.049 -0.048 0.097 16 H 1 -8.0E-4 -0.0047 1.0 0.1873 0.9823 0.0048 0.9823 -0.1873 -1.0E-4 -3.0E-4 -3.0E-4 5.0E-4 -0.047 -0.046 0.094 -0.017 -0.017 0.033 -0.016 -0.015 0.031 17 B 11 0.1442 0.9868 0.0739 -0.0105 -0.0731 0.9973 0.9895 -0.1446 -1.0E-4 -2.0E-4 -2.0E-4 4.0E-4 -0.098 -0.098 0.196 -0.035 -0.035 0.07 -0.033 -0.033 0.066 18 H 1 -0.1956 0.9807 0.0014 -1.0E-4 -0.0014 1.0 0.9807 0.1956 3.0E-4 -0.0015 -0.0013 0.0028 -0.157 -0.143 0.299 -0.056 -0.051 0.107 -0.052 -0.048 0.1 19 I 127 0.7871 0.6168 -0.0028 0.0022 0.0019 1.0 -0.6168 0.7871 -1.0E-4 -0.5611 -0.5598 1.1209 -75.298 -75.114 150.413 -26.868 -26.803 53.671 -25.117 -25.055 50.172 20 C 13 0.7766 0.3333 0.5346 -0.2968 0.9421 -0.1563 -0.5557 -0.0373 0.8305 -0.0109 -0.0055 0.0163 -1.459 -0.734 2.193 -0.521 -0.262 0.782 -0.487 -0.245 0.731 21 C 13 -0.2311 0.7927 0.5641 0.8218 -0.1513 0.5493 -0.5208 -0.5906 0.6165 -0.0094 -0.0077 0.0171 -5.034 -4.087 9.121 -1.796 -1.458 3.254 -1.679 -1.363 3.042 22 H 1 0.9484 0.3018 0.0972 -0.3081 0.9497 0.0569 -0.0752 -0.084 0.9936 -0.0093 -0.007 0.0163 -4.981 -3.735 8.716 -1.777 -1.333 3.11 -1.662 -1.246 2.907 23 H 1 0.3942 0.8626 0.3171 0.6018 -0.5031 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5.96905 6.00293 6.24882 6.25465 6.33212 6.49946 6.73996 6.89513 7.00833 15.59942 15.64805 22.64082 23.06041 23.26802 23.40933 23.50370 23.59808 23.61766 23.65489 23.80275 32.57210 32.57342 32.99698 33.02850 34.85828 34.92770 35.08593 43.09625 119.81175 2-A. 4.2065 5.8789 -0.0006 7.2288 -116.2712 -113.0903 -113.7768 5.3897 -0.0025 -0.0040 -1.8918 1.2891 0.6027 5.3897 -0.0025 -0.0040 -18.0692 -63.9361 -0.0412 13.5283 -2.5254 -0.0054 11.8285 -5.4734 -0.0229 -0.0009 -5071.8352 -1550.3178 -716.8639 126.8316 0.1208 127.7459 -0.0383 0.1091 -0.0472 -1061.3434 -916.0533 -354.3373 0.0160 0.0176 52.3945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2024-10-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-919.106519 S2=0.755118 S2-1=0. S2A=0.750021 RMSD=3.768e-09 Dipole=-1.6153216,2.340791,0.0002358 Quadrupole=-1.542261,1.0941903,0.4480707,-3.9645048,-0.0017713,0.0030092 PG=C01 [X(C9H16B2I1N4)] 0 2.2214180501 0.8620546243 -1.3213782338 0 2.2224627826 0.8624519559 1.3202455097 0 1.5455303931 0.6304989262 -0.0002607822 0 0.1701862414 1.4599217516 0.0001153665 0 -1.666770171 2.533548088 0.6808342283 0 -1.6671722092 2.5333893287 -0.6797648157 0 -2.3822954958 2.9374609266 1.3892810356 0 -2.3831215316 2.9371263257 -1.3878830265 0 -0.5191743596 1.8732853997 1.0664235741 0 -0.1766643067 1.6840138183 2.0047689642 0 -0.5198003113 1.8730501978 -1.0658765939 0 -0.1778153766 1.6835590003 -2.0043723915 0 3.498633306 0.9992264849 -1.3297280727 0 3.9849110979 1.1794407558 -2.3076578792 0 3.499683843 0.9996374332 1.3275468408 0 3.9867311907 1.1801433601 2.3050395199 0 4.3389508294 0.9037309184 -0.0014063608 0 5.5404159174 0.7736058482 -0.0018616513 0 0.8415098285 -1.5725697208 0.0003663921 0 -3.7756718202 -0.4648293116 -0.0005279513 0 -3.115688483 -0.8521427814 -1.2826346283 0 -2.7794102847 -1.9020607784 -1.2638105263 0 -3.782483951 -0.7159004072 -2.1485960843 0 -2.1972586916 -0.2600696044 -1.4736896546 0 -4.8643331262 0.5580382111 -0.000694015 0 -5.506985506 0.4705081656 0.8904632387 0 -4.4702390853 1.5971079429 0.0005232609 0 -5.5054623002 0.4719059473 -0.893066565 0 -3.1162933404 -0.8520367983 1.2819228303 0 -2.198428684 -0.2593352052 1.473766331 0 -3.7837720852 -0.7164327943 2.1474636148 0 -2.7792913605 -1.9017150091 1.2630785256