Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 69 70 335 (5D, 7F) def2SVP 96 96 C1[X(C11H17B2IN3)] C1[X(C11H17B2IN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 322.66426999999993 0 2 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,11,18,19,6;21,25,29,12/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2;4.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3HHB4N2N2HCHHHCHHHCHHHBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13;s14;s6s11;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.2259,-1.6752,-1.1673;2.6956,-2.9782,-1.2018;2.9341,-3.6427,-.0005;2.6976,-2.9777,1.2008;2.2279,-1.6747,1.1666;2.0007,-1.0503,-.0002;3.3011,-4.671,-.0007;2.868,-3.4607,-2.1639;2.8717,-3.4598,2.1629;2.0187,-1.0766,2.0555;-.8881,.1124,.0015;-4.3334,-.3292,-.0008;2.0294,2.3213,1.2705;2.0277,2.321,-1.2718;2.27,2.8851,2.1886;2.267,2.8847,-2.1903;1.3834,.4288,0;1.7425,1.0859,1.2973;1.7408,1.0856,-1.298;2.0152,-1.0774,-2.056;-4.6631,1.1042,-.2619;-4.2421,1.4504,-1.2193;-5.7603,1.2694,-.3155;-4.2811,1.761,.5358;-4.4393,-.8495,1.3957;-3.878,-1.789,1.5233;-4.0584,-.1218,2.1298;-5.4926,-1.0651,1.675;-4.3816,-1.2978,-1.1372;-3.9657,-.8621,-2.0597;-3.8203,-2.2185,-.9106;-5.423,-1.6067,-1.37;2.1062,3.1226,-.0008;2.2199,4.2971,-.001; /usr/local/CompChem/Gaussian/g16/g16 Output=10_p_tBuI.log chk=10_p_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 33 34 12 12 12 12 12 14 1 1 1 1 127 12 12 12 1 1 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 1 1 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 17 17 21 21 21 25 25 25 29 29 29 33 2 6 20 3 8 4 7 5 9 6 10 17 12 17 21 25 29 15 18 33 16 19 33 18 19 22 23 24 26 27 28 30 31 32 34 1.3855 1.3428 1.0916 1.3933 1.0901 1.3933 1.0918 1.3855 1.0901 1.3428 1.0916 1.6027 3.4735 2.2934 1.4939 1.4939 1.494 1.1039 1.2686 1.5047 1.1039 1.2686 1.5047 1.498 1.498 1.1016 1.1108 1.1016 1.1018 1.1017 1.1109 1.1017 1.1018 1.1109 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 21 21 25 15 15 18 16 16 19 6 6 6 11 11 18 13 14 12 12 12 22 22 23 12 12 12 26 26 27 12 12 12 30 30 31 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 17 17 17 17 18 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 6 20 20 3 8 8 4 7 7 5 9 9 6 10 10 5 17 17 21 25 29 25 29 29 18 33 33 19 33 33 11 18 19 18 19 19 17 17 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 14 34 34 121.0742 124.0701 114.8551 119.0175 119.4627 121.5197 119.1247 120.4375 120.4378 119.0176 121.5196 119.4627 121.074 124.0711 114.8543 120.6916 119.6167 119.6166 95.5673 96.5419 96.5987 118.814 118.817 118.876 121.945 114.8062 123.2293 121.9453 114.806 123.2293 104.7255 108.2175 108.218 107.3022 107.2996 120.0572 117.5898 117.5897 111.6587 111.6616 111.6487 106.7889 108.0263 106.7825 111.6647 111.6149 111.7017 108.0551 106.7657 106.7638 111.6139 111.6489 111.7114 108.077 106.76 106.7554 115.2987 122.3507 122.3506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 12 12 11 11 17 17 7 7 -1 -2 180.6248 estimate D2E/DX2|estimate D2E/DX2 179.9091 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 20 20 2 2 20 20 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 21 21 21 25 25 25 29 29 29 11 11 11 25 25 25 29 29 29 11 11 11 21 21 21 29 29 29 11 11 11 21 21 21 25 25 25 15 33 15 15 18 18 16 33 16 16 19 19 6 11 19 6 11 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 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 18 18 33 33 33 33 19 19 33 33 33 33 18 18 18 19 19 19 3 8 3 8 5 17 5 17 4 7 4 7 5 9 5 9 6 10 6 10 1 17 1 17 11 18 19 11 18 19 6 18 19 6 18 19 6 18 19 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 17 17 14 34 14 34 17 17 13 34 13 34 13 13 13 14 14 14 0.0473 179.9179 179.7618 -0.3676 0.096 -176.7405 -179.6434 3.5202 -0.1876 179.7947 179.9445 -0.0732 0.1881 -179.9433 -179.7942 0.0744 -0.0484 -179.7629 -179.9197 0.3658 -0.0954 176.741 179.644 -3.5196 88.4227 -157.3575 -25.7944 -88.4481 25.7717 157.3348 -169.8775 75.1366 -54.9285 70.242 -44.7439 -174.8089 -49.9797 -164.9656 64.9693 60.589 -179.9306 -60.4652 161.2072 -79.3124 40.153 -40.0956 79.3847 -161.1498 -61.6098 59.4619 178.9079 -161.6612 -40.5895 78.8565 39.6543 160.726 -79.828 -59.6592 61.4288 -179.1062 40.4257 161.5137 -79.0214 -160.8905 -39.8025 79.6625 177.8316 -3.8609 169.3882 -10.6118 -9.0297 170.9703 -177.8281 3.8607 -169.3915 10.6085 9.0298 -170.9702 142.3788 -105.1135 17.5781 -142.3784 105.1148 -17.578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 353 A 335 A 586 353 1311.9655163866 34 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 22 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00171 0.00231 0.00318 0.00331 0.00427 0.00844 0.00846 0.00858 0.01242 0.01571 0.01743 0.01902 0.02182 0.02205 0.02226 0.02233 0.02236 0.02297 0.02348 0.02393 0.02420 0.02805 0.03045 0.04822 0.05703 0.05704 0.05713 0.05754 0.05755 0.05757 0.07720 0.08071 0.08356 0.08567 0.11070 0.13174 0.13353 0.14836 0.15825 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16033 0.16056 0.16163 0.16593 0.19008 0.19628 0.22016 0.22034 0.22709 0.22988 0.25070 0.25991 0.26603 0.29382 0.31521 0.32351 0.32497 0.32508 0.32515 0.32744 0.32990 0.33025 0.33152 0.33254 0.33480 0.33487 0.33491 0.33499 0.33502 0.33507 0.34602 0.34630 0.34804 0.34807 0.34970 0.36654 0.43494 0.44438 0.47151 0.48427 0.54471 0.55886 0.71935 0.76209 -8.53777502e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D83 D84 2.61860 2.53715 2.06338 2.63289 2.06000 2.63289 2.06340 2.61860 2.06000 2.53715 2.06338 3.03813 6.56900 4.35120 2.82287 2.82296 2.82300 2.09068 2.42435 2.97765 2.09067 2.42435 2.97765 2.82667 2.82666 2.08185 2.09924 2.08177 2.08202 2.08192 2.09934 2.08193 2.08212 2.09937 2.28190 2.11321 2.17076 1.99919 2.07735 2.08509 2.12074 2.07883 2.10218 2.10218 2.07735 2.12074 2.08509 2.11321 2.17076 1.99919 2.10642 2.08786 2.08786 1.66929 1.68092 1.68492 2.07434 2.07411 2.07516 2.04936 2.12233 2.11149 2.04936 2.12233 2.11149 1.81936 1.87969 1.87971 1.86811 1.86816 2.12613 2.06229 2.06229 1.94817 1.94947 1.94815 1.86406 1.88534 1.86412 1.94835 1.94780 1.95004 1.88540 1.86381 1.86387 1.94783 1.94824 1.95010 1.88571 1.86382 1.86358 1.99254 2.14530 2.14531 3.15752 3.14377 0.00090 3.14003 3.13433 -0.00973 0.00149 -3.09080 -3.13270 0.05820 -0.00324 3.13780 3.14087 -0.00127 0.00324 -3.14086 -3.13780 0.00128 -0.00091 -3.13434 -3.14005 0.00971 -0.00148 3.09081 3.13270 -0.05820 1.54641 -2.75638 -0.43406 -1.54641 0.43399 2.75631 -3.02479 1.26750 -1.03301 1.16625 -0.82465 -3.12516 -0.93175 -2.92264 1.06003 1.05530 3.14090 -1.05661 2.80761 -1.38997 0.69571 -0.70161 1.38399 -2.81351 -1.07310 1.03877 3.12427 -2.81866 -0.70679 1.37872 0.69079 2.80266 -1.39502 -1.04590 1.06631 -3.13140 0.70193 2.81413 -1.38357 -2.80747 -0.69526 1.39021 3.13132 -0.01049 2.83532 -0.29775 -0.30604 2.84406 -3.13132 0.01049 -2.83532 0.29776 0.30604 -2.84406 2.54780 -1.78789 0.36615 -2.54779 1.78787 -0.36615 0.00000 -0.00001 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 0.00000 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 0.00001 -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 0.00001 -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 -0.00000 -0.00001 -0.00000 0.00000 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 0.00000 -0.00000 -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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0.00012 0.00013 0.00013 0.00007 0.00008 0.00008 0.00015 0.00016 0.00016 -0.00005 -0.00004 -0.00005 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00009 -0.00011 0.00002 0.00009 0.00011 -0.00001 2.61861 2.53713 2.06338 2.63289 2.06000 2.63289 2.06340 2.61861 2.06000 2.53714 2.06339 3.03826 6.56900 4.35108 2.82287 2.82297 2.82300 2.09070 2.42435 2.97766 2.09069 2.42435 2.97766 2.82666 2.82665 2.08185 2.09924 2.08177 2.08202 2.08192 2.09934 2.08193 2.08212 2.09937 2.28191 2.11320 2.17076 1.99920 2.07734 2.08510 2.12074 2.07884 2.10217 2.10217 2.07734 2.12074 2.08510 2.11320 2.17076 1.99920 2.10645 2.08785 2.08785 1.66933 1.68100 1.68498 2.07431 2.07409 2.07514 2.04938 2.12233 2.11148 2.04939 2.12232 2.11148 1.81935 1.87964 1.87965 1.86814 1.86820 2.12616 2.06227 2.06227 1.94817 1.94945 1.94816 1.86407 1.88534 1.86413 1.94836 1.94781 1.95002 1.88540 1.86381 1.86387 1.94783 1.94824 1.95008 1.88572 1.86383 1.86359 1.99256 2.14529 2.14530 3.15734 3.14364 0.00091 3.14003 3.13433 -0.00973 0.00147 -3.09083 -3.13270 0.05818 -0.00323 3.13782 3.14088 -0.00125 0.00323 -3.14087 -3.13782 0.00126 -0.00091 -3.13433 -3.14004 0.00972 -0.00147 3.09083 3.13271 -0.05817 1.54647 -2.75630 -0.43401 -1.54636 0.43406 2.75634 -3.02473 1.26761 -1.03306 1.16630 -0.82455 -3.12521 -0.93169 -2.92254 1.05998 1.05536 3.14097 -1.05655 2.80779 -1.38979 0.69588 -0.70163 1.38397 -2.81354 -1.07309 1.03879 3.12429 -2.81874 -0.70686 1.37864 0.69091 2.80279 -1.39489 -1.04582 1.06639 -3.13132 0.70208 2.81429 -1.38342 -2.80752 -0.69531 1.39017 3.13133 -0.01049 2.83529 -0.29774 -0.30606 2.84409 -3.13133 0.01048 -2.83530 0.29773 0.30607 -2.84409 2.54771 -1.78800 0.36617 -2.54770 1.78798 -0.36616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001179 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.319572e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 17 17 21 21 21 25 25 25 29 29 29 33 2 6 20 3 8 4 7 5 9 6 10 17 12 17 21 25 29 15 18 33 16 19 33 18 19 22 23 24 26 27 28 30 31 32 34 1.3857 1.3426 1.0919 1.3933 1.0901 1.3933 1.0919 1.3857 1.0901 1.3426 1.0919 1.6077 3.4762 2.3026 1.4938 1.4938 1.4939 1.1063 1.2829 1.5757 1.1063 1.2829 1.5757 1.4958 1.4958 1.1017 1.1109 1.1016 1.1018 1.1017 1.1109 1.1017 1.1018 1.1109 1.2075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 21 21 25 15 15 18 16 16 19 6 6 6 11 11 18 13 14 12 12 12 22 22 23 12 12 12 26 26 27 12 12 12 30 30 31 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 17 17 17 17 18 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 6 20 20 3 8 8 4 7 7 5 9 9 6 10 10 5 17 17 21 25 29 25 29 29 18 33 33 19 33 33 11 18 19 18 19 19 17 17 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 14 34 34 121.078 124.3754 114.5451 119.0232 119.467 121.5096 119.1082 120.4459 120.4459 119.0232 121.5096 119.467 121.0779 124.3754 114.5452 120.6891 119.6256 119.6253 95.6434 96.3094 96.5388 118.8509 118.8379 118.898 117.4197 121.6007 120.9796 117.42 121.6004 120.9797 104.2415 107.6984 107.6995 107.0345 107.0375 121.818 118.1604 118.1604 111.6217 111.6962 111.6209 106.8027 108.0219 106.8064 111.6325 111.601 111.729 108.0255 106.7884 106.7918 111.6023 111.6257 111.7322 108.0434 106.7893 106.7755 114.1642 122.9167 122.9172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 12 11 17 7 -1 180.9127 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 20 20 2 2 20 20 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 21 21 21 25 25 25 29 29 29 11 11 11 25 25 25 29 29 29 11 11 11 21 21 21 29 29 29 11 11 11 21 21 21 25 25 25 15 33 15 15 18 18 16 33 16 16 19 19 6 11 19 6 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 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 18 18 33 33 33 33 19 19 33 33 33 33 18 18 18 19 19 3 8 3 8 5 17 5 17 4 7 4 7 5 9 5 9 6 10 6 10 1 17 1 17 11 18 19 11 18 19 6 18 19 6 18 19 6 18 19 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 17 17 14 34 14 34 17 17 13 34 13 34 13 13 13 14 14 0.0518 179.9105 179.584 -0.5573 0.0853 -177.0899 -179.4903 3.3345 -0.1856 179.7828 179.9587 -0.0729 0.1858 -179.958 -179.7826 0.0736 -0.0522 -179.5842 -179.9113 0.5566 -0.0851 177.0901 179.4904 -3.3345 88.6027 -157.9288 -24.8696 -88.6028 24.8657 157.9249 -173.3079 72.6222 -59.1873 66.821 -47.2489 -179.0584 -53.3852 -167.4551 60.7354 60.464 179.9604 -60.5391 160.8641 -79.6395 39.8611 -40.1995 79.2969 -161.2025 -61.4843 59.517 179.0077 -161.4972 -40.4959 78.9949 39.5792 160.5805 -79.9288 -59.9254 61.095 -179.416 40.2176 161.2381 -79.2729 -160.856 -39.8356 79.6534 179.4114 -0.6011 162.452 -17.0601 -17.5351 162.9529 -179.4115 0.6011 -162.4518 17.0602 17.5351 -162.9529 145.978 -102.4387 20.979 -145.9775 102.4374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0228444325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.66426999999993 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,11,18,19,6;21,25,29,12/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2;4.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3HHB4N2N2HCHHHCHHHCHHHBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13;s14;s6s11;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.2259,-1.6752,-1.1673;2.6956,-2.9782,-1.2018;2.9341,-3.6427,-.0005;2.6976,-2.9777,1.2008;2.2279,-1.6748,1.1666;2.0007,-1.0503,-.0002;3.3011,-4.671,-.0007;2.868,-3.4607,-2.1639;2.8717,-3.4598,2.1628;2.0187,-1.0766,2.0555;-.8881,.1124,.0015;-4.3334,-.3292,-.0008;2.0294,2.3213,1.2705;2.0277,2.321,-1.2718;2.27,2.8851,2.1886;2.267,2.8847,-2.1903;1.3834,.4288,0;1.7425,1.0859,1.2973;1.7408,1.0856,-1.298;2.0152,-1.0774,-2.056;-4.6631,1.1042,-.2619;-4.2421,1.4503,-1.2193;-5.7602,1.2694,-.3155;-4.2811,1.761,.5358;-4.4393,-.8495,1.3956;-3.878,-1.789,1.5233;-4.0584,-.1218,2.1299;-5.4926,-1.0651,1.675;-4.3816,-1.2978,-1.1372;-3.9657,-.8621,-2.0597;-3.8203,-2.2185,-.9106;-5.423,-1.6067,-1.37;2.1062,3.1226,-.0008;2.2199,4.2971,-.001; 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7.884619 7.709308 6.288988 3.878638 4.709536 7.619735 1.106338 3.657928 0.000000 4.609812 5.894221 6.871376 6.766127 5.654455 4.484191 7.884663 6.289095 7.709291 5.822871 4.709599 7.623615 3.657924 1.106337 4.595225 0.000000 2.553690 3.848656 4.362271 3.848654 2.553688 1.607707 5.454010 4.696687 4.696685 2.623174 2.302558 5.778546 2.386335 2.386334 3.396339 3.396338 0.000000 3.729210 4.859605 5.037052 4.163593 2.794037 2.506855 6.094211 5.819782 4.749651 2.286955 3.091463 6.372784 1.282909 2.926027 2.043785 4.023675 1.495807 0.000000 2.794084 4.163639 5.037080 4.859614 3.729211 2.506871 6.094241 4.749708 5.819783 3.995085 3.091516 6.375420 2.926028 1.282911 4.023679 2.043789 1.495805 2.614216 0.000000 1.091895 2.195672 3.415376 3.831649 3.281826 2.052503 4.338061 2.538915 4.919845 4.104653 3.750749 6.723444 4.794880 3.483149 5.822913 3.878750 2.623175 3.995101 2.287023 0.000000 7.509349 8.494140 8.975543 8.541337 7.561170 7.017663 9.855666 9.046230 9.125922 7.380114 3.916175 1.493796 6.917919 6.853680 7.511009 7.408009 6.100312 6.578805 6.512024 7.286450 0.000000 7.229444 8.283568 8.922992 8.598384 7.578082 6.855557 9.834395 8.760068 9.290353 7.488228 3.814099 2.158211 6.737698 6.288445 7.430306 6.711506 5.854698 6.480486 6.017787 6.855120 1.101666 0.000000 8.581194 9.532351 10.005243 9.583137 8.635963 8.115914 10.855007 10.051145 10.137756 8.442365 5.021891 2.166193 7.960707 7.893329 8.508243 8.398496 7.210430 7.661950 7.592752 8.343550 1.110873 1.776304 0.000000 7.569297 8.621534 9.020338 8.434389 7.361639 6.901238 9.945121 9.277232 8.962061 7.031653 3.815147 2.158168 6.319708 6.591989 6.791250 7.226882 5.853282 6.091389 6.370175 7.409321 1.101623 1.782745 1.776312 0.000000 7.160043 7.846534 7.965192 7.414830 6.698244 6.572713 8.696494 8.494309 7.764521 6.481426 3.931499 1.493848 7.183817 7.672254 7.676287 8.457527 6.127972 6.483062 7.014319 7.298367 2.572266 3.487147 3.030479 2.751518 0.000000 6.624683 7.155560 7.169268 6.655884 6.097770 6.091254 7.824787 7.797842 6.955386 5.965349 3.849123 2.158459 7.194178 7.704351 7.715838 8.528603 5.912050 6.329664 6.897516 6.883111 3.488681 4.257652 4.037293 3.704822 1.101756 0.000000 7.226197 7.999345 8.046150 7.328160 6.498073 6.455794 8.834381 8.751075 7.619290 6.110718 3.821171 2.158031 6.590437 7.400243 6.958930 8.252686 5.871217 5.982510 6.854662 7.410718 2.754706 3.702048 3.291716 2.474871 1.101706 1.782927 0.000000 8.218032 8.845065 8.923335 8.384462 7.734813 7.657209 9.596918 9.460349 8.672126 7.504386 5.036276 2.166687 8.235562 8.750136 8.679487 9.513984 7.238432 7.561426 8.112483 8.359164 3.026037 4.035196 3.085334 3.278148 1.110926 1.776255 1.776253 0.000000 6.640954 7.308921 7.811709 7.688222 7.044696 6.510496 8.518808 7.667440 8.308705 7.188161 3.936758 1.493865 7.719234 7.302287 8.494080 7.827521 6.137110 7.013208 6.557121 6.476900 2.572109 2.753157 3.027675 3.487739 2.572950 2.751204 3.486847 3.033941 0.000000 6.358890 7.112610 7.798335 7.784793 7.082545 6.355391 8.548261 7.386419 8.520215 7.305906 3.833960 2.158063 7.528337 6.756431 8.387013 7.154627 5.891120 6.904476 6.064279 6.022154 2.752964 2.474867 3.284592 3.703230 3.487466 3.701101 4.254459 4.040855 1.101708 0.000000 6.079495 6.582768 7.002216 6.944412 6.458493 6.022962 7.632118 6.922967 7.532470 6.694792 3.850604 2.158433 7.704639 7.346790 8.495505 7.925768 5.917166 6.847282 6.446915 6.038343 3.488012 3.703904 4.035736 4.257788 2.752506 2.471401 3.699900 3.289968 1.101811 1.783175 0.000000 7.674696 8.270727 8.756580 8.673892 8.095475 7.592204 9.400882 8.566773 9.257061 8.241609 5.041282 2.166752 8.799987 8.361700 9.553071 8.842835 7.247827 8.110991 7.639059 7.500111 3.028033 3.284723 3.084546 4.036032 3.031890 3.284210 4.039847 3.095440 1.110939 1.776236 1.776161 0.000000 5.010928 6.331040 6.907255 6.331006 5.010890 4.239199 7.981478 7.057144 7.057089 4.729178 4.159733 7.168022 1.575705 1.575703 2.352394 2.352387 2.800130 2.491938 2.491938 4.729248 6.898488 6.481819 7.910706 6.394002 7.677006 7.806683 7.189078 8.726700 7.789243 7.388957 7.908781 8.846918 0.000000 6.191648 7.518524 8.111604 7.518486 6.191604 5.445616 9.183224 8.212245 8.212180 5.839743 5.069369 7.761527 2.451311 2.451313 2.827429 2.827428 3.979827 3.568528 3.568532 5.839823 7.273901 6.814528 8.204105 6.693597 8.320414 8.579457 7.771294 9.318397 8.467180 8.031527 8.712424 9.477939 1.207531 0.000000 C11H17B2IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.66426999999993 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,11,18,19,6;21,25,29,12/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2;4.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3HHB4N2N2HCHHHCHHHCHHHBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13;s14;s6s11;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.5298,-1.1436,-1.1663;3.1727,-2.3707,-1.2007;3.4974,-2.9975,.0005;3.1706,-2.3716,1.2016;2.5278,-1.1445,1.1672;2.2198,-.556,.0004;4.0009,-3.9664,.0005;3.4106,-2.8246,-2.1628;3.4069,-2.8264,2.1637;2.2378,-.5754,2.0527;-.8024,.2018,-.0019;-4.1598,-.6991,.001;1.7335,2.7931,1.3241;1.7358,2.7942,-1.3213;1.9171,3.2821,2.2994;1.9212,3.2841,-2.2958;1.4117,.8339,.0002;1.6726,1.5117,1.3079;1.675,1.5128,-1.3063;2.2414,-.5737,-2.0519;-4.6844,.6887,-.1725;-4.3283,1.143,-1.1108;-5.7946,.7066,-.2081;-4.3819,1.344,.6598;-4.1655,-1.3066,1.3658;-3.4781,-2.1651,1.4312;-3.8724,-.5757,2.1363;-5.1736,-1.6806,1.6453;-4.0954,-1.5992,-1.1895;-3.7612,-1.0584,-2.0892;-3.4073,-2.4436,-1.0235;-5.0882,-2.0368,-1.4284;1.553,3.6304,.0016;1.3052,4.8123,.0019; 0.4617661 0.2242930 0.1767333 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= 348 348 348 348 348 MxSgAt= 34 MxSgA2= 34. 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= 348 348 348 348 348 MxSgAt= 34 MxSgA2= 34. 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 33 34 C C C C C N H H H H I C C C H H B N N H C H H H C H H H C H H H B H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 1 1 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 0.00048 -0.00035 0.00045 -0.00035 0.00048 -0.00197 -0.00004 0.00002 0.00002 -0.00004 0.00004 0.22270 0.00071 0.00071 -0.00008 -0.00008 0.00819 -0.00100 -0.00100 -0.00004 -0.03797 0.00559 0.02406 0.00561 -0.03801 0.00546 0.00577 0.02412 -0.03806 0.00572 0.00551 0.02412 0.00031 -0.00004 0.54492 -0.39453 0.50960 -0.39448 0.54500 -0.63629 -0.15842 0.07141 0.07140 -0.16116 0.03673 250.35544 0.79648 0.79510 -0.37313 -0.37288 11.75002 -0.32294 -0.32323 -0.16110 -42.68898 24.97402 107.55625 25.06808 -42.73311 24.39311 25.78359 107.80697 -42.78978 25.55449 24.62052 107.80460 0.43827 -0.15721 0.19444 -0.14078 0.18184 -0.14076 0.19447 -0.22704 -0.05653 0.02548 0.02548 -0.05751 0.01310 89.33304 0.28420 0.28371 -0.13314 -0.13305 4.19270 -0.11523 -0.11534 -0.05749 -15.23249 8.91135 38.37875 8.94492 -15.24824 8.70407 9.20023 38.46821 -15.26846 9.11848 8.78521 38.46736 0.15639 -0.05610 0.18177 -0.13160 0.16998 -0.13158 0.18179 -0.21224 -0.05284 0.02382 0.02382 -0.05376 0.01225 83.50958 0.26568 0.26522 -0.12446 -0.12438 3.91939 -0.10772 -0.10782 -0.05374 -14.23951 8.33044 35.87690 8.36181 -14.25423 8.13667 8.60048 35.96053 -14.27313 8.52406 8.21252 35.95974 0.14619 -0.05244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.002441 -0.000254 0.002278 -0.000255 0.002441 -0.001629 0.000354 0.000395 0.000394 0.000769 0.001497 0.958336 0.005871 0.005866 0.000250 0.000250 0.011064 -0.006640 -0.006628 0.000770 -0.000121 -0.007158 0.004165 -0.006753 -0.006267 -0.006935 -0.007493 -0.002014 -0.007002 -0.007196 -0.006250 -0.003012 0.002897 0.000101 -0.000732 -0.000015 -0.000660 -0.000015 -0.000732 0.000087 0.000041 -0.000156 -0.000156 -0.000541 -0.000702 -0.434948 -0.002753 -0.002750 -0.000349 -0.000349 -0.004734 0.004570 0.004563 -0.000541 0.009584 0.008747 0.004141 0.014845 -0.005859 0.002095 -0.009454 -0.005114 0.002388 -0.007457 0.010185 0.001229 -0.001299 0.000455 -0.001709 0.000269 -0.001618 0.000270 -0.001709 0.001543 -0.000395 -0.000239 -0.000238 -0.000228 -0.000795 -0.523389 -0.003118 -0.003116 0.000099 0.000099 -0.006331 0.002069 0.002065 -0.000229 -0.009462 -0.001589 -0.008306 -0.008092 0.012126 0.004840 0.016947 0.007128 0.004614 0.014652 -0.003935 0.001782 -0.001599 -0.000556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.001382 -0.001019 0.001212 -0.001019 0.001382 -0.001425 -0.000308 -0.000250 -0.000250 -0.000047 0.000139 0.361943 -0.001844 -0.001842 0.000414 0.000414 0.004378 -0.002052 -0.002052 -0.000047 -0.011039 -0.002903 -0.009737 -0.004478 0.003003 -0.002497 -0.000055 0.004087 0.003204 -0.000867 -0.004876 0.005193 0.001039 0.000309 -0.000266 -0.000138 -0.000003 0.000141 0.000260 0.000005 0.000000 -0.000183 0.000182 0.000427 0.000008 0.003262 -0.000334 0.000322 0.000360 -0.000360 -0.000011 0.000873 -0.000858 -0.000427 0.002359 0.002812 0.002256 -0.001669 -0.005091 0.004044 0.000633 -0.006703 0.002653 -0.002573 -0.003396 0.004434 -0.000002 0.000000 0.000011 0.000014 -0.000001 -0.000013 -0.000014 0.000002 0.000000 0.000030 -0.000030 0.000009 0.000004 0.000790 0.000431 -0.000428 0.000477 -0.000477 -0.000003 0.000470 -0.000466 -0.000009 -0.003918 -0.011667 -0.002678 0.005394 -0.009641 -0.012529 0.001505 -0.007536 0.013568 0.007112 0.010173 0.010270 -0.000001 -0.000000 0.1195 -0.1739 0.9775 -0.332 0.9209 0.2044 0.9357 0.349 -0.0524 -0.0017 -0.0012 0.003 -0.234 -0.165 0.399 -0.083 -0.059 0.142 -0.078 -0.055 0.133 1 C 13 0.7479 0.6606 0.0653 0.0576 -0.1625 0.985 -0.6614 0.7329 0.1596 -0.0012 3.0E-4 9.0E-4 -0.157 0.035 0.122 -0.056 0.012 0.043 -0.052 0.012 0.041 2 C 13 4.0E-4 8.0E-4 1.0 -0.3381 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NGot= 1572864000 LenX= 1572605934 LenY= 1572480884 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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0.0716 -0.2694 0.1657 0.6305 0.7583 -0.0102 -0.0075 0.0177 -1.367 -1.013 2.379 -0.488 -0.361 0.849 -0.456 -0.338 0.794 29 C 13 0.0345 0.9743 -0.2226 0.9946 -0.0118 0.1028 -0.0976 0.225 0.9695 -0.0096 -0.0075 0.017 -5.098 -3.997 9.095 -1.819 -1.426 3.245 -1.701 -1.333 3.034 30 H 1 0.3869 -0.3962 0.8326 0.8875 0.4051 -0.2196 -0.2503 0.824 0.5084 -0.0096 -0.0075 0.017 -5.099 -3.982 9.081 -1.819 -1.421 3.24 -1.701 -1.328 3.029 31 H 1 -0.1952 0.7765 -0.5991 0.9103 -0.084 -0.4054 0.3651 0.6245 0.6904 -0.0089 -0.0056 0.0145 -4.735 -2.981 7.716 -1.69 -1.064 2.753 -1.579 -0.994 2.574 32 H 1 -0.4148 0.9099 0.0025 3.0E-4 -0.0027 1.0 0.9099 0.4148 9.0E-4 -0.0015 -0.0014 0.0029 -0.254 -0.243 0.497 -0.091 -0.087 0.177 -0.085 -0.081 0.166 33 B 11 PT13261.700S 2024-07-23T12:07:21.000 -14.53759 -14.41951 -14.41951 -10.38380 -10.38379 -10.36712 -10.35302 -10.35300 -10.31360 -10.31359 -10.28534 -10.27534 -10.27505 -10.27385 -6.90519 -6.88742 -6.86134 -4.92423 -4.91429 -4.91387 -1.95834 -1.95546 -1.95504 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0.68836 0.69365 0.69974 0.70273 0.70793 0.71129 0.71290 0.71479 0.72489 0.73018 0.74891 0.75255 0.75696 0.75768 0.76806 0.76899 0.76973 0.78119 0.78242 0.78521 0.79293 0.79482 0.79838 0.81288 0.82102 0.82142 0.82458 0.82801 0.84135 0.84335 0.84425 0.86169 0.86661 0.87076 0.91185 0.92278 0.93003 0.93675 0.95796 0.99902 1.01637 1.03896 1.05658 1.06257 1.08126 1.09223 1.09495 1.15545 1.15863 1.17061 1.17658 1.18769 1.20907 1.22738 1.24147 1.25016 1.25045 1.25220 1.28725 1.29312 1.31441 1.32440 1.34203 1.37421 1.37918 1.39117 1.40518 1.43693 1.45487 1.45742 1.48034 1.50195 1.56544 1.57034 1.58445 1.58954 1.59611 1.59690 1.61623 1.64009 1.66214 1.66327 1.67308 1.67564 1.67627 1.69713 1.69962 1.74491 1.76502 1.77692 1.79464 1.79739 1.80712 1.82101 1.82355 1.82390 1.82453 1.83340 1.85025 1.85293 1.87771 1.88566 1.88606 1.89970 1.91619 1.91733 1.92264 1.92484 1.92877 1.96098 1.96462 1.97170 1.98476 2.00476 2.00503 2.02249 2.02670 2.03598 2.03672 2.04415 2.06178 2.07186 2.07270 2.13562 2.14765 2.17668 2.18534 2.20111 2.22440 2.26585 2.26675 2.27332 2.27381 2.28982 2.29042 2.32435 2.35239 2.37582 2.39213 2.45042 2.46318 2.47074 2.47081 2.47100 2.47923 2.49007 2.50538 2.54328 2.55430 2.56764 2.61565 2.63418 2.64058 2.64122 2.64187 2.65644 2.65696 2.71643 2.72654 2.74158 2.74261 2.75863 2.76886 2.77070 2.81505 2.81594 2.83132 2.86808 2.94185 2.95711 3.00440 3.00585 3.00671 3.01222 3.02275 3.02297 3.02941 3.03191 3.05261 3.14427 3.16606 3.16723 3.16914 3.19729 3.24272 3.30710 3.40712 3.47750 3.72683 18.92967 18.96068 19.41130 56.69992 -14.53764 -14.41959 -14.41958 -10.38377 -10.38376 -10.36709 -10.35303 -10.35301 -10.31353 -10.31352 -10.27618 -10.27589 -10.27469 -10.27364 -6.90517 -6.88721 -6.86132 -4.92427 -4.91425 -4.91383 -1.95833 -1.95547 -1.95505 -1.94653 -1.94652 -1.11486 -0.99191 -0.95225 -0.95020 -0.90696 -0.86197 -0.77960 -0.77600 -0.76150 -0.76071 -0.74628 -0.70976 -0.67023 -0.66279 -0.62313 -0.61685 -0.59231 -0.58550 -0.57975 -0.56257 -0.55779 -0.51565 -0.50778 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0.84191 0.84627 0.84668 0.86224 0.86666 0.87412 0.92038 0.92272 0.93179 0.94969 0.95806 0.99957 1.01639 1.03908 1.05667 1.06259 1.08128 1.09550 1.09822 1.15547 1.15863 1.17070 1.17662 1.18793 1.20944 1.22777 1.24258 1.25224 1.25754 1.25882 1.28759 1.29315 1.31456 1.32474 1.34228 1.37430 1.37932 1.39123 1.40536 1.43712 1.45508 1.45750 1.48055 1.50207 1.56922 1.57136 1.58458 1.58987 1.60095 1.60173 1.61646 1.64305 1.66592 1.66698 1.67329 1.69203 1.69246 1.69744 1.69975 1.74494 1.76521 1.77704 1.79471 1.79742 1.80723 1.82102 1.82470 1.83260 1.83494 1.83536 1.85033 1.86535 1.87782 1.88869 1.88909 1.91732 1.91855 1.92477 1.92671 1.92864 1.92910 1.96302 1.96473 1.97177 1.98482 2.00662 2.00691 2.02251 2.02674 2.03683 2.04244 2.04459 2.06182 2.07253 2.07278 2.13566 2.14787 2.17672 2.18534 2.22445 2.22869 2.26592 2.26710 2.27972 2.27988 2.30410 2.30513 2.32455 2.35245 2.37596 2.39216 2.45043 2.46320 2.47091 2.47321 2.47326 2.48396 2.49013 2.50534 2.54453 2.55427 2.56764 2.61577 2.64150 2.64691 2.65255 2.65305 2.65660 2.65720 2.71647 2.72655 2.74411 2.74516 2.75864 2.76887 2.77070 2.81556 2.82380 2.83132 2.86810 2.94186 2.95706 3.00640 3.01181 3.01201 3.01335 3.02440 3.02468 3.02954 3.03568 3.05261 3.14428 3.16890 3.17008 3.17097 3.19731 3.24272 3.30711 3.40714 3.47758 3.72684 18.92974 18.96075 19.41111 56.69993 2-A. 2.04586441e+00 -1.67342147e+00 1.16380640e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2001 -4.2534 0.0030 6.7181 -107.7244 -110.5104 -121.0900 -13.8259 -0.0007 0.0005 5.3838 2.5979 -7.9817 -13.8259 -0.0007 0.0005 -7.7194 -42.7267 -0.6059 39.5547 -50.7627 -0.0487 0.8034 -16.5433 0.4694 -0.1228 -5499.8529 -2468.7706 -812.3612 -194.4872 -0.3539 -179.3771 -0.9247 1.8304 0.2378 -1174.4049 -1030.7347 -523.8248 0.9086 -1.4625 -65.0971 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -940.465911 0.75512 0. 0.750022 8.88E-9 8.089E-6 1.0857706,4.8469727,-5.9327433,-10.1577983,0.1180298,-0.1259938 C01 [X(C11H17B2I1N3)] 1.7888946 -1.9455547 0.0239755 -0.000004460 0.000014012 0.000006373 0.000000444 -0.000002112 -0.000003869 -0.000001856 0.000002515 0.000000108 0.000000706 -0.000002603 0.000003088 -0.000003834 0.000013370 -0.000006544 0.000014384 -0.000039759 0.000000841 0.000000651 -0.000000092 -0.000000120 -0.000000008 -0.000001324 0.000000700 0.000000163 -0.000001233 -0.000000816 0.000000100 -0.000001339 0.000001503 0.000010930 -0.000001690 -0.000000391 0.000013403 0.000000008 0.000001979 0.000002400 -0.000008087 0.000000261 0.000003603 -0.000008253 -0.000000335 0.000002644 0.000007730 0.000010491 0.000001945 0.000007449 -0.000011173 -0.000017468 0.000048416 -0.000000990 -0.000001050 -0.000014696 0.000009391 -0.000001580 -0.000016393 -0.000009059 0.000000453 -0.000001729 -0.000001951 -0.000004511 0.000001150 -0.000000874 -0.000000536 -0.000000302 0.000000360 -0.000000182 -0.000000951 0.000001356 0.000000911 0.000000194 -0.000000284 -0.000006148 -0.000000342 0.000001605 0.000000070 0.000000171 0.000000335 -0.000000194 0.000000152 -0.000000108 -0.000000344 0.000000222 -0.000000885 -0.000003874 -0.000001001 -0.000001237 0.000000260 -0.000000149 0.000000181 -0.000000888 -0.000000007 0.000000178 -0.000000567 0.000001226 0.000000476 -0.000007426 -0.000001758 -0.000000314 0.000001857 0.000007203 -0.000000278 322.66426999999993 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,11,18,19,6;21,25,29,12/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2;4.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3HHB4N2N2HCHHHCHHHCHHHBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13;s14;s6s11;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.2453,-1.7038,-1.1518;2.7083,-3.0098,-1.171;2.9409,-3.6623,.0378;2.7054,-2.9828,1.2311;2.2425,-1.6777,1.1816;2.0211,-1.065,.0076;3.3024,-4.6926,.0498;2.8799,-3.5038,-2.1274;2.8749,-3.4553,2.1988;2.0356,-1.0632,2.0601;-.8637,.1121,-.009;-4.3147,-.3054,-.0021;2.0125,2.3342,1.2924;2.0157,2.3046,-1.3529;2.2631,2.8035,2.2624;2.2686,2.7521,-2.3326;1.4175,.425,-.0098;1.7712,1.0741,1.2906;1.7743,1.0449,-1.3235;2.0404,-1.1092,-2.0443;-4.638,1.1406,-.1923;-4.221,1.5291,-1.135;-5.7345,1.3147,-.2302;-4.2461,1.7561,.633;-4.4066,-.8902,1.3695;-3.8475,-1.8364,1.4459;-4.0133,-.1993,2.1322;-5.4575,-1.1148,1.6513;-4.3779,-1.2191,-1.1822;-3.9703,-.7414,-2.0874;-3.8161,-2.1503,-1.0053;-5.4225,-1.5148,-1.418;1.9524,3.1734,-.0399;1.8741,4.3783,-.0535; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 96 C1[X(C11H17B2IN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.66426999999993 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,11,18,19,6;21,25,29,12/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2;4.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3HHB4N2N2HCHHHCHHHCHHHBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13;s14;s6s11;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.2453,-1.7038,-1.1518;2.7083,-3.0098,-1.171;2.9409,-3.6623,.0378;2.7054,-2.9828,1.2311;2.2425,-1.6777,1.1816;2.0211,-1.065,.0076;3.3024,-4.6926,.0498;2.8799,-3.5038,-2.1274;2.8749,-3.4553,2.1988;2.0356,-1.0632,2.0601;-.8637,.1121,-.009;-4.3147,-.3054,-.0021;2.0125,2.3342,1.2924;2.0157,2.3046,-1.3529;2.2631,2.8035,2.2624;2.2686,2.7521,-2.3326;1.4175,.425,-.0098;1.7712,1.0741,1.2906;1.7743,1.0449,-1.3235;2.0404,-1.1092,-2.0443;-4.638,1.1406,-.1923;-4.221,1.5291,-1.135;-5.7345,1.3147,-.2302;-4.2461,1.7561,.633;-4.4066,-.8902,1.3695;-3.8475,-1.8364,1.4459;-4.0133,-.1993,2.1322;-5.4575,-1.1148,1.6513;-4.3779,-1.2191,-1.1822;-3.9703,-.7414,-2.0874;-3.8161,-2.1503,-1.0053;-5.4225,-1.5148,-1.418;1.9524,3.1734,-.0399;1.8741,4.3783,-.0535; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 127 12 12 12 1 1 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 1 1 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_p_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 R35 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 17 17 21 21 21 25 25 25 29 29 29 33 2 6 20 3 8 4 7 5 9 6 10 17 12 17 21 25 29 15 18 33 16 19 33 18 19 22 23 24 26 27 28 30 31 32 34 1.3857 1.3426 1.0919 1.3933 1.0901 1.3933 1.0919 1.3857 1.0901 1.3426 1.0919 1.6077 3.4762 2.3026 1.4938 1.4938 1.4939 1.1063 1.2829 1.5757 1.1063 1.2829 1.5757 1.4958 1.4958 1.1017 1.1109 1.1016 1.1018 1.1017 1.1109 1.1017 1.1018 1.1109 1.2075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 21 21 25 15 15 18 16 16 19 6 6 6 11 11 18 13 14 12 12 12 22 22 23 12 12 12 26 26 27 12 12 12 30 30 31 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 17 17 17 17 18 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 6 20 20 3 8 8 4 7 7 5 9 9 6 10 10 5 17 17 21 25 29 25 29 29 18 33 33 19 33 33 11 18 19 18 19 19 17 17 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 14 34 34 121.078 124.3754 114.5451 119.0232 119.467 121.5096 119.1082 120.4459 120.4459 119.0232 121.5096 119.467 121.0779 124.3754 114.5452 120.6891 119.6256 119.6253 95.6434 96.3094 96.5388 118.8509 118.8379 118.898 117.4197 121.6007 120.9796 117.42 121.6004 120.9797 104.2415 107.6984 107.6995 107.0345 107.0375 121.818 118.1604 118.1604 111.6217 111.6962 111.6209 106.8027 108.0219 106.8064 111.6325 111.601 111.729 108.0255 106.7884 106.7918 111.6023 111.6257 111.7322 108.0434 106.7893 106.7755 114.1642 122.9167 122.9172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A60 A61 12 12 11 11 17 17 7 7 -1 -2 180.9127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1247 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 20 20 2 2 20 20 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 21 21 21 25 25 25 29 29 29 11 11 11 25 25 25 29 29 29 11 11 11 21 21 21 29 29 29 11 11 11 21 21 21 25 25 25 15 33 15 15 18 18 16 33 16 16 19 19 6 11 19 6 11 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 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 18 18 33 33 33 33 19 19 33 33 33 33 18 18 18 19 19 19 3 8 3 8 5 17 5 17 4 7 4 7 5 9 5 9 6 10 6 10 1 17 1 17 11 18 19 11 18 19 6 18 19 6 18 19 6 18 19 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 17 17 14 34 14 34 17 17 13 34 13 34 13 13 13 14 14 14 0.0518 179.9105 179.584 -0.5573 0.0853 -177.0899 -179.4903 3.3345 -0.1856 179.7828 179.9587 -0.0729 0.1858 -179.958 -179.7826 0.0736 -0.0522 -179.5842 -179.9113 0.5566 -0.0851 177.0901 179.4904 -3.3345 88.6027 -157.9288 -24.8696 -88.6028 24.8657 157.9249 -173.3079 72.6222 -59.1873 66.821 -47.2489 -179.0584 -53.3852 -167.4551 60.7354 60.464 179.9604 -60.5391 160.8641 -79.6395 39.8611 -40.1995 79.2969 -161.2025 -61.4843 59.517 179.0077 -161.4972 -40.4959 78.9949 39.5792 160.5805 -79.9288 -59.9254 61.095 -179.416 40.2176 161.2381 -79.2729 -160.856 -39.8356 79.6534 179.4114 -0.6011 162.452 -17.0601 -17.5351 162.9529 -179.4115 0.6011 -162.4518 17.0602 17.5351 -162.9529 145.978 -102.4387 20.979 -145.9775 102.4374 -20.979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00070 0.00078 0.00084 0.00145 0.00326 0.00372 0.00431 0.00469 0.00518 0.00531 0.00748 0.01068 0.01381 0.01591 0.01776 0.01788 0.02312 0.02500 0.02603 0.02616 0.02742 0.02972 0.03163 0.03222 0.03562 0.04227 0.04233 0.04276 0.04319 0.04328 0.04445 0.04446 0.05745 0.07018 0.07831 0.08521 0.08576 0.10737 0.11176 0.11234 0.11558 0.11725 0.11731 0.11754 0.12202 0.12266 0.12464 0.12500 0.13017 0.13517 0.13533 0.13915 0.14088 0.14841 0.15634 0.15647 0.15729 0.17579 0.17705 0.19699 0.20576 0.21468 0.22278 0.24356 0.24488 0.24741 0.27256 0.29760 0.29920 0.30753 0.30770 0.31288 0.32543 0.32776 0.32829 0.32843 0.33877 0.33982 0.34158 0.34201 0.34370 0.34404 0.35577 0.36682 0.36923 0.36975 0.37097 0.37135 0.44919 0.45767 0.51286 0.53317 0.56982 0.63685 0.73085 Angle between quadratic step and forces= 85.68 degrees. 1 2 3 0.00285830 0.00000357 0.00000000 0.00000190 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D83 D84 2.61860 2.53715 2.06338 2.63289 2.06000 2.63289 2.06340 2.61860 2.06000 2.53715 2.06338 3.03813 6.56900 4.35120 2.82287 2.82296 2.82300 2.09068 2.42435 2.97765 2.09067 2.42435 2.97765 2.82667 2.82666 2.08185 2.09924 2.08177 2.08202 2.08192 2.09934 2.08193 2.08212 2.09937 2.28190 2.11321 2.17076 1.99919 2.07735 2.08509 2.12074 2.07883 2.10218 2.10218 2.07735 2.12074 2.08509 2.11321 2.17076 1.99919 2.10642 2.08786 2.08786 1.66929 1.68092 1.68492 2.07434 2.07411 2.07516 2.04936 2.12233 2.11149 2.04936 2.12233 2.11149 1.81936 1.87969 1.87971 1.86811 1.86816 2.12613 2.06229 2.06229 1.94817 1.94947 1.94815 1.86406 1.88534 1.86412 1.94835 1.94780 1.95004 1.88540 1.86381 1.86387 1.94783 1.94824 1.95010 1.88571 1.86382 1.86358 1.99254 2.14530 2.14531 3.15752 3.14377 0.00090 3.14003 3.13433 -0.00973 0.00149 -3.09080 -3.13270 0.05820 -0.00324 3.13780 3.14087 -0.00127 0.00324 -3.14086 -3.13780 0.00128 -0.00091 -3.13434 -3.14005 0.00971 -0.00148 3.09081 3.13270 -0.05820 1.54641 -2.75638 -0.43406 -1.54641 0.43399 2.75631 -3.02479 1.26750 -1.03301 1.16625 -0.82465 -3.12516 -0.93175 -2.92264 1.06003 1.05530 3.14090 -1.05661 2.80761 -1.38997 0.69571 -0.70161 1.38399 -2.81351 -1.07310 1.03877 3.12427 -2.81866 -0.70679 1.37872 0.69079 2.80266 -1.39502 -1.04590 1.06631 -3.13140 0.70193 2.81413 -1.38357 -2.80747 -0.69526 1.39021 3.13132 -0.01049 2.83532 -0.29775 -0.30604 2.84406 -3.13132 0.01049 -2.83532 0.29776 0.30604 -2.84406 2.54780 -1.78789 0.36615 -2.54779 1.78787 -0.36615 0.00000 -0.00001 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 0.00000 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 0.00001 -0.00000 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0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00037 0.00010 -0.00008 -0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00006 -0.00009 -0.00008 0.00005 0.00005 0.00010 -0.00005 -0.00006 0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00052 -0.00007 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00332 -0.00315 -0.00352 -0.00332 -0.00315 -0.00352 -0.00335 -0.00318 -0.00355 0.00044 0.00047 0.00043 0.00082 0.00084 0.00080 0.00038 0.00040 0.00036 0.00007 0.00009 0.00008 -0.00005 -0.00003 -0.00003 0.00040 0.00042 0.00041 0.00070 0.00071 0.00073 0.00066 0.00067 0.00069 0.00022 0.00023 0.00024 -0.00002 -0.00002 0.00006 0.00015 0.00006 0.00016 0.00002 -0.00000 -0.00007 -0.00017 -0.00004 -0.00014 -0.00012 -0.00021 -0.00001 0.00014 0.00022 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00022 0.00033 -0.00014 0.00001 0.00001 0.00001 0.00004 0.00001 0.00004 0.00004 0.00001 0.00005 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00037 0.00010 -0.00008 -0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00006 -0.00009 -0.00008 0.00005 0.00005 0.00010 -0.00005 -0.00006 0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00052 -0.00007 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00332 -0.00315 -0.00352 -0.00332 -0.00315 -0.00352 -0.00335 -0.00318 -0.00355 0.00044 0.00047 0.00043 0.00082 0.00084 0.00080 0.00038 0.00040 0.00036 0.00007 0.00009 0.00008 -0.00005 -0.00003 -0.00003 0.00040 0.00042 0.00041 0.00070 0.00071 0.00073 0.00066 0.00067 0.00069 0.00022 0.00023 0.00024 -0.00002 -0.00002 0.00006 0.00015 0.00006 0.00016 0.00002 -0.00000 -0.00007 -0.00017 -0.00004 -0.00014 -0.00012 -0.00021 -0.00001 0.00014 0.00022 0.00002 2.61861 2.53712 2.06338 2.63289 2.06000 2.63289 2.06340 2.61861 2.06000 2.53713 2.06339 3.03835 6.56933 4.35107 2.82288 2.82297 2.82300 2.09071 2.42435 2.97769 2.09071 2.42436 2.97769 2.82667 2.82666 2.08184 2.09925 2.08177 2.08202 2.08192 2.09934 2.08193 2.08211 2.09937 2.28193 2.11320 2.17072 1.99924 2.07733 2.08512 2.12073 2.07884 2.10217 2.10217 2.07734 2.12073 2.08511 2.11320 2.17076 1.99920 2.10646 2.08785 2.08783 1.66922 1.68129 1.68502 2.07426 2.07407 2.07513 2.04939 2.12232 2.11148 2.04939 2.12230 2.11149 1.81930 1.87960 1.87963 1.86816 1.86821 2.12623 2.06224 2.06223 1.94819 1.94942 1.94815 1.86409 1.88534 1.86411 1.94836 1.94781 1.95000 1.88541 1.86381 1.86388 1.94783 1.94825 1.95006 1.88571 1.86382 1.86361 1.99257 2.14529 2.14529 3.15700 3.14370 0.00090 3.14003 3.13434 -0.00972 0.00148 -3.09080 -3.13271 0.05819 -0.00323 3.13782 3.14088 -0.00126 0.00323 -3.14087 -3.13781 0.00127 -0.00091 -3.13435 -3.14004 0.00971 -0.00148 3.09080 3.13271 -0.05819 1.54637 -2.75642 -0.43409 -1.54644 0.43395 2.75628 -3.02812 1.26435 -1.03653 1.16292 -0.82780 -3.12868 -0.93510 -2.92582 1.05648 1.05574 3.14137 -1.05618 2.80843 -1.38913 0.69651 -0.70123 1.38440 -2.81315 -1.07304 1.03886 3.12436 -2.81870 -0.70681 1.37869 0.69118 2.80307 -1.39461 -1.04519 1.06702 -3.13067 0.70259 2.81481 -1.38288 -2.80725 -0.69504 1.39046 3.13130 -0.01051 2.83538 -0.29760 -0.30599 2.84422 -3.13130 0.01049 -2.83539 0.29759 0.30600 -2.84421 2.54767 -1.78810 0.36614 -2.54765 1.78809 -0.36613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.011417 0.002858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.858949e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 353 A 335 A 335 586 353 70 69 1309.3487595067 34 34 34 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 -0.0228694877 0.000000 1.385704 0.000000 2.394728 1.393264 0.000000 2.743334 2.402290 1.393266 0.000000 2.333486 2.743335 2.394729 1.385703 0.000000 1.342600 2.375604 2.755571 2.375604 1.342602 0.000000 3.390265 2.162221 1.091902 2.162223 3.390266 3.847470 0.000000 2.143515 1.090103 2.171886 3.403210 3.832818 3.353202 2.516319 0.000000 3.832817 3.403210 2.171888 1.090104 2.143514 3.353203 2.516322 4.326502 0.000000 3.281827 3.831651 3.415378 2.195672 1.091896 2.052508 4.338062 4.919846 2.538914 0.000000 3.777478 4.884183 5.359433 4.884184 3.777477 3.115745 6.359627 5.619393 5.619399 3.750749 0.000000 6.805217 7.615935 7.994687 7.613960 6.803067 6.381193 8.790401 8.155391 8.152077 6.719616 3.476166 0.000000 4.725837 5.925359 6.196275 5.362314 4.019965 3.633857 7.251420 6.821265 5.923132 3.483059 3.860543 6.976848 0.000000 4.020021 5.362368 6.196300 5.925352 4.725821 3.633869 7.251447 5.923209 6.821241 4.794837 3.860586 6.979286 2.645450 0.000000 5.654466 6.766125 6.871336 5.894145 4.609740 4.484172 7.884619 7.709308 6.288988 3.878638 4.709536 7.619735 1.106338 3.657928 0.000000 4.609812 5.894221 6.871376 6.766127 5.654455 4.484191 7.884663 6.289095 7.709291 5.822871 4.709599 7.623615 3.657924 1.106337 4.595225 0.000000 2.553690 3.848656 4.362271 3.848654 2.553688 1.607707 5.454010 4.696687 4.696685 2.623174 2.302558 5.778546 2.386335 2.386334 3.396339 3.396338 0.000000 3.729210 4.859605 5.037052 4.163593 2.794037 2.506855 6.094211 5.819782 4.749651 2.286955 3.091463 6.372784 1.282909 2.926027 2.043785 4.023675 1.495807 0.000000 2.794084 4.163639 5.037080 4.859614 3.729211 2.506871 6.094241 4.749708 5.819783 3.995085 3.091516 6.375420 2.926028 1.282911 4.023679 2.043789 1.495805 2.614216 0.000000 1.091895 2.195672 3.415376 3.831649 3.281826 2.052503 4.338061 2.538915 4.919845 4.104653 3.750749 6.723444 4.794880 3.483149 5.822913 3.878750 2.623175 3.995101 2.287023 0.000000 7.509349 8.494140 8.975543 8.541337 7.561170 7.017663 9.855666 9.046230 9.125922 7.380114 3.916175 1.493796 6.917919 6.853680 7.511009 7.408009 6.100312 6.578805 6.512024 7.286450 0.000000 7.229444 8.283568 8.922992 8.598384 7.578082 6.855557 9.834395 8.760068 9.290353 7.488228 3.814099 2.158211 6.737698 6.288445 7.430306 6.711506 5.854698 6.480486 6.017787 6.855120 1.101666 0.000000 8.581194 9.532351 10.005243 9.583137 8.635963 8.115914 10.855007 10.051145 10.137756 8.442365 5.021891 2.166193 7.960707 7.893329 8.508243 8.398496 7.210430 7.661950 7.592752 8.343550 1.110873 1.776304 0.000000 7.569297 8.621534 9.020338 8.434389 7.361639 6.901238 9.945121 9.277232 8.962061 7.031653 3.815147 2.158168 6.319708 6.591989 6.791250 7.226882 5.853282 6.091389 6.370175 7.409321 1.101623 1.782745 1.776312 0.000000 7.160043 7.846534 7.965192 7.414830 6.698244 6.572713 8.696494 8.494309 7.764521 6.481426 3.931499 1.493848 7.183817 7.672254 7.676287 8.457527 6.127972 6.483062 7.014319 7.298367 2.572266 3.487147 3.030479 2.751518 0.000000 6.624683 7.155560 7.169268 6.655884 6.097770 6.091254 7.824787 7.797842 6.955386 5.965349 3.849123 2.158459 7.194178 7.704351 7.715838 8.528603 5.912050 6.329664 6.897516 6.883111 3.488681 4.257652 4.037293 3.704822 1.101756 0.000000 7.226197 7.999345 8.046150 7.328160 6.498073 6.455794 8.834381 8.751075 7.619290 6.110718 3.821171 2.158031 6.590437 7.400243 6.958930 8.252686 5.871217 5.982510 6.854662 7.410718 2.754706 3.702048 3.291716 2.474871 1.101706 1.782927 0.000000 8.218032 8.845065 8.923335 8.384462 7.734813 7.657209 9.596918 9.460349 8.672126 7.504386 5.036276 2.166687 8.235562 8.750136 8.679487 9.513984 7.238432 7.561426 8.112483 8.359164 3.026037 4.035196 3.085334 3.278148 1.110926 1.776255 1.776253 0.000000 6.640954 7.308921 7.811709 7.688222 7.044696 6.510496 8.518808 7.667440 8.308705 7.188161 3.936758 1.493865 7.719234 7.302287 8.494080 7.827521 6.137110 7.013208 6.557121 6.476900 2.572109 2.753157 3.027675 3.487739 2.572950 2.751204 3.486847 3.033941 0.000000 6.358890 7.112610 7.798335 7.784793 7.082545 6.355391 8.548261 7.386419 8.520215 7.305906 3.833960 2.158063 7.528337 6.756431 8.387013 7.154627 5.891120 6.904476 6.064279 6.022154 2.752964 2.474867 3.284592 3.703230 3.487466 3.701101 4.254459 4.040855 1.101708 0.000000 6.079495 6.582768 7.002216 6.944412 6.458493 6.022962 7.632118 6.922967 7.532470 6.694792 3.850604 2.158433 7.704639 7.346790 8.495505 7.925768 5.917166 6.847282 6.446915 6.038343 3.488012 3.703904 4.035736 4.257788 2.752506 2.471401 3.699900 3.289968 1.101811 1.783175 0.000000 7.674696 8.270727 8.756580 8.673892 8.095475 7.592204 9.400882 8.566773 9.257061 8.241609 5.041282 2.166752 8.799987 8.361700 9.553071 8.842835 7.247827 8.110991 7.639059 7.500111 3.028033 3.284723 3.084546 4.036032 3.031890 3.284210 4.039847 3.095440 1.110939 1.776236 1.776161 0.000000 5.010928 6.331040 6.907255 6.331006 5.010890 4.239199 7.981478 7.057144 7.057089 4.729178 4.159733 7.168022 1.575705 1.575703 2.352394 2.352387 2.800130 2.491938 2.491938 4.729248 6.898488 6.481819 7.910706 6.394002 7.677006 7.806683 7.189078 8.726700 7.789243 7.388957 7.908781 8.846918 0.000000 6.191648 7.518524 8.111604 7.518486 6.191604 5.445616 9.183224 8.212245 8.212180 5.839743 5.069369 7.761527 2.451311 2.451313 2.827429 2.827428 3.979827 3.568528 3.568532 5.839823 7.273901 6.814528 8.204105 6.693597 8.320414 8.579457 7.771294 9.318397 8.467180 8.031527 8.712424 9.477939 1.207531 0.000000 C11H17B2IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.66426999999993 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,11,18,19,6;21,25,29,12/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2;4.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3HHB4N2N2HCHHHCHHHCHHHBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13;s14;s6s11;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.5298,-1.1436,-1.1663;3.1727,-2.3707,-1.2007;3.4974,-2.9975,.0005;3.1706,-2.3716,1.2016;2.5278,-1.1445,1.1672;2.2198,-.556,.0004;4.0009,-3.9664,.0005;3.4106,-2.8246,-2.1628;3.4069,-2.8264,2.1637;2.2378,-.5754,2.0527;-.8024,.2018,-.0019;-4.1598,-.6991,.001;1.7335,2.7931,1.3241;1.7358,2.7942,-1.3213;1.9171,3.2821,2.2994;1.9212,3.2841,-2.2958;1.4117,.8339,.0002;1.6726,1.5117,1.3079;1.675,1.5128,-1.3063;2.2414,-.5737,-2.0519;-4.6844,.6887,-.1725;-4.3283,1.143,-1.1108;-5.7946,.7066,-.2081;-4.3819,1.344,.6598;-4.1655,-1.3066,1.3658;-3.4781,-2.1651,1.4312;-3.8724,-.5757,2.1363;-5.1736,-1.6806,1.6453;-4.0954,-1.5992,-1.1895;-3.7612,-1.0584,-2.0892;-3.4073,-2.4436,-1.0235;-5.0882,-2.0368,-1.4284;1.553,3.6304,.0016;1.3052,4.8123,.0019; 0.4617661 0.2242930 0.1767333 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= 348 348 348 348 348 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -940.465910991409 -940.465910991 1 0.7551 7.489847426362e+02 -4.738781281346e+03 1.740004737700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572605934 LenY= 1572480884 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 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10259 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.69D-14 1.00D-09 XBig12= 2.24D+02 4.91D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.69D-14 1.00D-09 XBig12= 2.51D+01 1.08D+00. 102 vectors produced by pass 2 Test12= 3.69D-14 1.00D-09 XBig12= 9.19D-01 1.82D-01. 102 vectors produced by pass 3 Test12= 3.69D-14 1.00D-09 XBig12= 1.42D-02 3.06D-02. 102 vectors produced by pass 4 Test12= 3.69D-14 1.00D-09 XBig12= 2.86D-04 3.42D-03. 102 vectors produced by pass 5 Test12= 3.69D-14 1.00D-09 XBig12= 3.74D-06 3.06D-04. 102 vectors produced by pass 6 Test12= 3.69D-14 1.00D-09 XBig12= 3.58D-08 3.90D-05. 66 vectors produced by pass 7 Test12= 3.69D-14 1.00D-09 XBig12= 4.42D-10 2.38D-06. 12 vectors produced by pass 8 Test12= 3.69D-14 1.00D-09 XBig12= 4.02D-12 2.00D-07. 3 vectors produced by pass 9 Test12= 3.69D-14 1.00D-09 XBig12= 4.37D-14 2.16D-08. 3 vectors produced by pass 10 Test12= 3.69D-14 1.00D-09 XBig12= 7.04D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 798 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.971 0.200 227.818 0.004 0.010 167.548 195.657 -1.796 239.521 -0.009 0.008 200.729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H I C C C H H B N N H C H H H C H H H C H H H B H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 1 1 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 0.00048 -0.00035 0.00045 -0.00035 0.00048 -0.00190 -0.00004 0.00002 0.00002 -0.00004 0.00004 0.22271 0.00089 0.00089 -0.00009 -0.00009 0.00786 -0.00120 -0.00120 -0.00004 -0.03819 0.00567 0.02407 0.00556 -0.03826 0.00547 0.00577 0.02410 -0.03827 0.00569 0.00556 0.02410 0.00022 0.00000 0.53783 -0.39064 0.50470 -0.39065 0.53797 -0.61301 -0.15731 0.07134 0.07134 -0.15927 0.03532 250.36670 1.00081 1.00431 -0.41146 -0.41229 11.27652 -0.38884 -0.38849 -0.15924 -42.93450 25.33735 107.57660 24.85817 -43.00671 24.45338 25.80428 107.71641 -43.02589 25.42724 24.83573 107.70397 0.31183 0.00295 0.19191 -0.13939 0.18009 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-5.0E-4 -0.0011 1.0 -0.3512 0.9363 9.0E-4 0.9363 0.3512 9.0E-4 -0.0016 -0.0011 0.0027 -0.215 -0.146 0.361 -0.077 -0.052 0.129 -0.072 -0.049 0.12 3 C 13 0.738 0.6717 -0.0656 -0.0597 0.1618 0.985 -0.6722 0.723 -0.1595 -0.0012 3.0E-4 9.0E-4 -0.156 0.034 0.121 -0.056 0.012 0.043 -0.052 0.011 0.04 4 C 13 -0.1205 0.191 0.9742 -0.3404 0.9139 -0.2213 0.9325 0.3583 0.0451 -0.0017 -0.0012 0.003 -0.232 -0.164 0.396 -0.083 -0.059 0.141 -0.077 -0.055 0.132 5 C 13 0.8692 0.4944 0.0013 -0.4944 0.8692 -0.0016 -0.0019 7.0E-4 1.0 -0.0024 9.0E-4 0.0015 -0.094 0.036 0.058 -0.034 0.013 0.021 -0.031 0.012 0.019 6 N 14 -7.0E-4 -8.0E-4 1.0 0.5118 0.8591 0.0011 0.8591 -0.5118 2.0E-4 -4.0E-4 -1.0E-4 5.0E-4 -0.209 -0.079 0.289 -0.075 -0.028 0.103 -0.07 -0.026 0.096 7 H 1 0.3683 0.4714 0.8013 0.155 0.8187 -0.5529 0.9167 -0.3278 -0.2284 -3.0E-4 -2.0E-4 5.0E-4 -0.163 -0.121 0.284 -0.058 -0.043 0.101 -0.054 -0.04 0.095 8 H 1 -0.3694 -0.4748 0.7988 0.1538 0.8165 0.5564 0.9165 -0.3284 0.2286 -3.0E-4 -2.0E-4 5.0E-4 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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) 0 2-A -940.465911 0.75512 0. 0.750022 2.677E-9 8.091E-6 0.2705984 0.2908649 -940.1750461 -940.1741019 -940.2527686 1.0857726,4.8469678,-5.9327404,-10.1577967,0.1180393,-0.1259968 C01[X(C11H17B2I1N3)] 1.7888949 -1.9455545 0.0239773 0.0728692 -0.0611913 0.0798332 -0.0674112 0.2382487 -0.2377307 -0.0948194 0.1927132 0.0262256 -0.1084352 0.0509799 -0.1178088 0.0543601 -0.2256353 0.3340398 -0.0712908 0.1536039 -0.0734122 -0.0181677 -0.059651 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202.5429239|3.8073624|227.2379284|-0.0291965|-0.675502|167.5559307 -0.000004483 0.000014075 0.000006420 0.000000448 -0.000002124 -0.000003867 -0.000001857 0.000002517 0.000000186 0.000000696 -0.000002578 0.000003103 -0.000003840 0.000013394 -0.000006580 0.000014389 -0.000039791 0.000000923 0.000000655 -0.000000105 -0.000000127 0.000000000 -0.000001348 0.000000649 0.000000158 -0.000001219 -0.000000857 0.000000111 -0.000001376 0.000001451 0.000010937 -0.000001688 -0.000000392 0.000013393 0.000000010 0.000001977 0.000002441 -0.000008122 0.000000282 0.000003552 -0.000008288 -0.000000319 0.000002626 0.000007722 0.000010471 0.000001958 0.000007465 -0.000011196 -0.000017442 0.000048400 -0.000001005 -0.000001067 -0.000014631 0.000009361 -0.000001578 -0.000016411 -0.000009037 0.000000452 -0.000001712 -0.000001980 -0.000004506 0.000001152 -0.000000875 -0.000000536 -0.000000301 0.000000359 -0.000000181 -0.000000953 0.000001358 0.000000912 0.000000197 -0.000000282 -0.000006166 -0.000000347 0.000001604 0.000000071 0.000000168 0.000000334 -0.000000192 0.000000157 -0.000000105 -0.000000345 0.000000220 -0.000000880 -0.000003858 -0.000000997 -0.000001242 0.000000260 -0.000000151 0.000000178 -0.000000885 -0.000000012 0.000000178 -0.000000568 0.000001229 0.000000481 -0.000007418 -0.000001759 -0.000000289 0.000001861 0.000007208 -0.000000280 322.66426999999993 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,11,18,19,6;21,25,29,12/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2;4.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3HHB4N2N2HCHHHCHHHCHHHBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13;s14;s6s11;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.2453,-1.7038,-1.1518;2.7083,-3.0098,-1.171;2.9409,-3.6623,.0378;2.7054,-2.9828,1.2311;2.2425,-1.6777,1.1816;2.0211,-1.065,.0076;3.3024,-4.6926,.0498;2.8799,-3.5038,-2.1274;2.8749,-3.4553,2.1988;2.0356,-1.0632,2.0601;-.8637,.1121,-.009;-4.3147,-.3054,-.0021;2.0125,2.3342,1.2924;2.0157,2.3046,-1.3529;2.2631,2.8035,2.2624;2.2686,2.7521,-2.3326;1.4175,.425,-.0098;1.7712,1.0741,1.2906;1.7743,1.0449,-1.3235;2.0404,-1.1092,-2.0443;-4.638,1.1406,-.1923;-4.221,1.5291,-1.135;-5.7345,1.3147,-.2302;-4.2461,1.7561,.633;-4.4066,-.8902,1.3695;-3.8475,-1.8364,1.4459;-4.0133,-.1993,2.1322;-5.4575,-1.1148,1.6513;-4.3779,-1.2191,-1.1822;-3.9703,-.7414,-2.0874;-3.8161,-2.1503,-1.0053;-5.4225,-1.5148,-1.418;1.9524,3.1734,-.0399;1.8741,4.3783,-.0535; Gaussian 16 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H17B2IN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.66426999999993 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,11,18,19,6;21,25,29,12/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2;4.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3HHB4N2N2HCHHHCHHHCHHHBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13;s14;s6s11;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.2453,-1.7038,-1.1518;2.7083,-3.0098,-1.171;2.9409,-3.6623,.0378;2.7054,-2.9828,1.2311;2.2425,-1.6777,1.1816;2.0211,-1.065,.0076;3.3024,-4.6926,.0498;2.8799,-3.5038,-2.1274;2.8749,-3.4553,2.1988;2.0356,-1.0632,2.0601;-.8637,.1121,-.009;-4.3147,-.3054,-.0021;2.0125,2.3342,1.2924;2.0157,2.3046,-1.3529;2.2631,2.8035,2.2624;2.2686,2.7521,-2.3326;1.4175,.425,-.0098;1.7712,1.0741,1.2906;1.7743,1.0449,-1.3235;2.0404,-1.1092,-2.0443;-4.638,1.1406,-.1923;-4.221,1.5291,-1.135;-5.7345,1.3147,-.2302;-4.2461,1.7561,.633;-4.4066,-.8902,1.3695;-3.8475,-1.8364,1.4459;-4.0133,-.1993,2.1322;-5.4575,-1.1148,1.6513;-4.3779,-1.2191,-1.1822;-3.9703,-.7414,-2.0874;-3.8161,-2.1503,-1.0053;-5.4225,-1.5148,-1.418;1.9524,3.1734,-.0399;1.8741,4.3783,-.0535; chk=10_p_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 33 34 12 12 12 12 12 14 1 1 1 1 127 12 12 12 1 1 11 14 14 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 1 1 3 2 2 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_p_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 890 A 784 A 784 1214 890 70 69 1309.3487595067 34 34 34 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 -0.0228694877 0.000000 1.385704 0.000000 2.394728 1.393264 0.000000 2.743334 2.402290 1.393266 0.000000 2.333486 2.743335 2.394729 1.385703 0.000000 1.342600 2.375604 2.755571 2.375604 1.342602 0.000000 3.390265 2.162221 1.091902 2.162223 3.390266 3.847470 0.000000 2.143515 1.090103 2.171886 3.403210 3.832818 3.353202 2.516319 0.000000 3.832817 3.403210 2.171888 1.090104 2.143514 3.353203 2.516322 4.326502 0.000000 3.281827 3.831651 3.415378 2.195672 1.091896 2.052508 4.338062 4.919846 2.538914 0.000000 3.777478 4.884183 5.359433 4.884184 3.777477 3.115745 6.359627 5.619393 5.619399 3.750749 0.000000 6.805217 7.615935 7.994687 7.613960 6.803067 6.381193 8.790401 8.155391 8.152077 6.719616 3.476166 0.000000 4.725837 5.925359 6.196275 5.362314 4.019965 3.633857 7.251420 6.821265 5.923132 3.483059 3.860543 6.976848 0.000000 4.020021 5.362368 6.196300 5.925352 4.725821 3.633869 7.251447 5.923209 6.821241 4.794837 3.860586 6.979286 2.645450 0.000000 5.654466 6.766125 6.871336 5.894145 4.609740 4.484172 7.884619 7.709308 6.288988 3.878638 4.709536 7.619735 1.106338 3.657928 0.000000 4.609812 5.894221 6.871376 6.766127 5.654455 4.484191 7.884663 6.289095 7.709291 5.822871 4.709599 7.623615 3.657924 1.106337 4.595225 0.000000 2.553690 3.848656 4.362271 3.848654 2.553688 1.607707 5.454010 4.696687 4.696685 2.623174 2.302558 5.778546 2.386335 2.386334 3.396339 3.396338 0.000000 3.729210 4.859605 5.037052 4.163593 2.794037 2.506855 6.094211 5.819782 4.749651 2.286955 3.091463 6.372784 1.282909 2.926027 2.043785 4.023675 1.495807 0.000000 2.794084 4.163639 5.037080 4.859614 3.729211 2.506871 6.094241 4.749708 5.819783 3.995085 3.091516 6.375420 2.926028 1.282911 4.023679 2.043789 1.495805 2.614216 0.000000 1.091895 2.195672 3.415376 3.831649 3.281826 2.052503 4.338061 2.538915 4.919845 4.104653 3.750749 6.723444 4.794880 3.483149 5.822913 3.878750 2.623175 3.995101 2.287023 0.000000 7.509349 8.494140 8.975543 8.541337 7.561170 7.017663 9.855666 9.046230 9.125922 7.380114 3.916175 1.493796 6.917919 6.853680 7.511009 7.408009 6.100312 6.578805 6.512024 7.286450 0.000000 7.229444 8.283568 8.922992 8.598384 7.578082 6.855557 9.834395 8.760068 9.290353 7.488228 3.814099 2.158211 6.737698 6.288445 7.430306 6.711506 5.854698 6.480486 6.017787 6.855120 1.101666 0.000000 8.581194 9.532351 10.005243 9.583137 8.635963 8.115914 10.855007 10.051145 10.137756 8.442365 5.021891 2.166193 7.960707 7.893329 8.508243 8.398496 7.210430 7.661950 7.592752 8.343550 1.110873 1.776304 0.000000 7.569297 8.621534 9.020338 8.434389 7.361639 6.901238 9.945121 9.277232 8.962061 7.031653 3.815147 2.158168 6.319708 6.591989 6.791250 7.226882 5.853282 6.091389 6.370175 7.409321 1.101623 1.782745 1.776312 0.000000 7.160043 7.846534 7.965192 7.414830 6.698244 6.572713 8.696494 8.494309 7.764521 6.481426 3.931499 1.493848 7.183817 7.672254 7.676287 8.457527 6.127972 6.483062 7.014319 7.298367 2.572266 3.487147 3.030479 2.751518 0.000000 6.624683 7.155560 7.169268 6.655884 6.097770 6.091254 7.824787 7.797842 6.955386 5.965349 3.849123 2.158459 7.194178 7.704351 7.715838 8.528603 5.912050 6.329664 6.897516 6.883111 3.488681 4.257652 4.037293 3.704822 1.101756 0.000000 7.226197 7.999345 8.046150 7.328160 6.498073 6.455794 8.834381 8.751075 7.619290 6.110718 3.821171 2.158031 6.590437 7.400243 6.958930 8.252686 5.871217 5.982510 6.854662 7.410718 2.754706 3.702048 3.291716 2.474871 1.101706 1.782927 0.000000 8.218032 8.845065 8.923335 8.384462 7.734813 7.657209 9.596918 9.460349 8.672126 7.504386 5.036276 2.166687 8.235562 8.750136 8.679487 9.513984 7.238432 7.561426 8.112483 8.359164 3.026037 4.035196 3.085334 3.278148 1.110926 1.776255 1.776253 0.000000 6.640954 7.308921 7.811709 7.688222 7.044696 6.510496 8.518808 7.667440 8.308705 7.188161 3.936758 1.493865 7.719234 7.302287 8.494080 7.827521 6.137110 7.013208 6.557121 6.476900 2.572109 2.753157 3.027675 3.487739 2.572950 2.751204 3.486847 3.033941 0.000000 6.358890 7.112610 7.798335 7.784793 7.082545 6.355391 8.548261 7.386419 8.520215 7.305906 3.833960 2.158063 7.528337 6.756431 8.387013 7.154627 5.891120 6.904476 6.064279 6.022154 2.752964 2.474867 3.284592 3.703230 3.487466 3.701101 4.254459 4.040855 1.101708 0.000000 6.079495 6.582768 7.002216 6.944412 6.458493 6.022962 7.632118 6.922967 7.532470 6.694792 3.850604 2.158433 7.704639 7.346790 8.495505 7.925768 5.917166 6.847282 6.446915 6.038343 3.488012 3.703904 4.035736 4.257788 2.752506 2.471401 3.699900 3.289968 1.101811 1.783175 0.000000 7.674696 8.270727 8.756580 8.673892 8.095475 7.592204 9.400882 8.566773 9.257061 8.241609 5.041282 2.166752 8.799987 8.361700 9.553071 8.842835 7.247827 8.110991 7.639059 7.500111 3.028033 3.284723 3.084546 4.036032 3.031890 3.284210 4.039847 3.095440 1.110939 1.776236 1.776161 0.000000 5.010928 6.331040 6.907255 6.331006 5.010890 4.239199 7.981478 7.057144 7.057089 4.729178 4.159733 7.168022 1.575705 1.575703 2.352394 2.352387 2.800130 2.491938 2.491938 4.729248 6.898488 6.481819 7.910706 6.394002 7.677006 7.806683 7.189078 8.726700 7.789243 7.388957 7.908781 8.846918 0.000000 6.191648 7.518524 8.111604 7.518486 6.191604 5.445616 9.183224 8.212245 8.212180 5.839743 5.069369 7.761527 2.451311 2.451313 2.827429 2.827428 3.979827 3.568528 3.568532 5.839823 7.273901 6.814528 8.204105 6.693597 8.320414 8.579457 7.771294 9.318397 8.467180 8.031527 8.712424 9.477939 1.207531 0.000000 C11H17B2IN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.66426999999993 AuxInfo=1/0/N:3,2,4,1,5,13,14,33,17,11,18,19,6;21,25,29,12/E:(2,3)(4,5)(6,7)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,11.2,12.2;4.3/rA:34nC3C3C3C3C3NHHHHIC3C3C3HHB4N2N2HCHHHCHHHCHHHBH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13;s14;s6s11;s13s17;s14s17;s1;s12;s21;s21;s21;s12;s25;s25;s25;s12;s29;s29;s29;s13s14;s33;/rC:2.5298,-1.1436,-1.1663;3.1727,-2.3707,-1.2007;3.4974,-2.9975,.0005;3.1706,-2.3716,1.2016;2.5278,-1.1445,1.1672;2.2198,-.556,.0004;4.0009,-3.9664,.0005;3.4106,-2.8246,-2.1628;3.4069,-2.8264,2.1637;2.2378,-.5754,2.0527;-.8024,.2018,-.0019;-4.1598,-.6991,.001;1.7335,2.7931,1.3241;1.7358,2.7942,-1.3213;1.9171,3.2821,2.2994;1.9212,3.2841,-2.2958;1.4117,.8339,.0002;1.6726,1.5117,1.3079;1.675,1.5128,-1.3063;2.2414,-.5737,-2.0519;-4.6844,.6887,-.1725;-4.3283,1.143,-1.1108;-5.7946,.7066,-.2081;-4.3819,1.344,.6598;-4.1655,-1.3066,1.3658;-3.4781,-2.1651,1.4312;-3.8724,-.5757,2.1363;-5.1736,-1.6806,1.6453;-4.0954,-1.5992,-1.1895;-3.7612,-1.0584,-2.0892;-3.4073,-2.4436,-1.0235;-5.0882,-2.0368,-1.4284;1.553,3.6304,.0016;1.3052,4.8123,.0019; 0.4617661 0.2242930 0.1767333 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= 866 866 866 866 866 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -940.835277983688 -940.915326223347 -0.080048239659 -941.162988959991 -0.247662736644 -941.163813479533 -0.000824519542 -941.163869552433 -0.000056072901 -941.163897664184 -0.000028111750 -941.163898433273 -0.000000769089 -941.163898580407 -0.000000147134 -941.163898604141 -0.000000023734 -941.163898608740 -0.000000004598 -941.163898609677 -0.000000000938 -941.163898609902 -0.000000000225 -941.163898610050 -0.000000000148 -941.163898610053 -0.000000000003 -941.163898610 14 0.7554 7.532316437182e+02 -4.744352437223e+03 1.740631004876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571260700 LenY= 1570467710 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. 0.7554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H I C C C H H B N N H C H H H C H H H C H H H B H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 1 1 11 14 14 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 0.00019 -0.00018 0.00017 -0.00018 0.00019 -0.00120 -0.00004 0.00001 0.00001 -0.00003 0.00013 0.09925 0.00021 0.00021 -0.00009 -0.00009 0.00519 -0.00031 -0.00031 -0.00003 -0.02664 0.00598 0.02588 0.00586 -0.02669 0.00577 0.00609 0.02591 -0.02672 0.00600 0.00586 0.02590 -0.00008 -0.00000 0.20905 -0.19905 0.18823 -0.19905 0.20919 -0.38680 -0.15651 0.06696 0.06695 -0.15317 0.11718 111.57890 0.23743 0.23853 -0.38570 -0.38654 7.44154 -0.10016 -0.09943 -0.15311 -29.95310 26.72395 115.68369 26.20527 -30.00800 25.77448 27.22240 115.79772 -30.03686 26.80362 26.17572 115.76685 -0.10893 -0.00153 0.07459 -0.07103 0.06717 -0.07102 0.07464 -0.13802 -0.05585 0.02389 0.02389 -0.05466 0.04181 39.81412 0.08472 0.08511 -0.13763 -0.13793 2.65533 -0.03574 -0.03548 -0.05463 -10.68801 9.53577 41.27882 9.35069 -10.70760 9.19698 9.71363 41.31951 -10.71790 9.56420 9.34015 41.30849 -0.03887 -0.00055 0.06973 -0.06640 0.06279 -0.06639 0.06978 -0.12902 -0.05221 0.02234 0.02233 -0.05109 0.03909 37.21871 0.07920 0.07956 -0.12866 -0.12894 2.48223 -0.03341 -0.03317 -0.05107 -9.99128 8.91415 38.58792 8.74114 -10.00959 8.59744 9.08042 38.62596 -10.01922 8.94073 8.73128 38.61566 -0.03633 -0.00051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.002435 -0.000234 0.002307 -0.000234 0.002436 -0.001807 0.000367 0.000397 0.000397 0.000779 0.000711 0.998629 0.006669 0.006680 0.000285 0.000286 0.011516 -0.007605 -0.007630 0.000777 0.000209 -0.007510 0.003898 -0.007167 -0.007064 -0.006960 -0.007508 -0.002851 -0.007539 -0.007283 -0.006461 -0.003469 0.002324 0.000136 -0.000707 -0.000043 -0.000647 -0.000043 -0.000708 0.000236 0.000032 -0.000163 -0.000163 -0.000551 -0.000281 -0.447635 -0.003303 -0.003310 -0.000431 -0.000431 -0.004787 0.004897 0.004914 -0.000550 0.009957 0.010181 0.004103 0.014175 -0.004629 0.003648 -0.009462 -0.003657 0.001161 -0.008222 0.008918 0.000532 -0.000810 0.000407 -0.001727 0.000277 -0.001660 0.000277 -0.001728 0.001571 -0.000399 -0.000234 -0.000234 -0.000228 -0.000429 -0.550994 -0.003366 -0.003370 0.000146 0.000145 -0.006729 0.002708 0.002716 -0.000227 -0.010166 -0.002671 -0.008001 -0.007008 0.011693 0.003313 0.016970 0.006508 0.006379 0.015505 -0.002458 0.002937 -0.001514 -0.000542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.001447 -0.001029 0.001309 -0.001030 0.001447 -0.001545 -0.000297 -0.000244 -0.000245 -0.000032 -0.000007 0.400127 -0.001494 -0.001500 0.000437 0.000437 0.005067 -0.002006 -0.002013 -0.000031 -0.012204 -0.003073 -0.009897 -0.004210 0.003227 -0.003197 -0.000571 0.004026 0.003393 -0.001152 -0.004899 0.004786 0.001661 0.000274 -0.000209 -0.000142 0.000004 0.000140 0.000216 -0.000005 0.000000 -0.000183 0.000183 0.000430 -0.000010 -0.003327 -0.001040 0.001060 0.000402 -0.000402 0.000017 0.000214 -0.000244 -0.000430 0.001647 0.003001 0.001502 -0.002311 -0.004941 0.004744 0.001403 -0.006141 0.003287 -0.002472 -0.004235 0.004664 0.000004 0.000001 0.000052 0.000013 0.000002 -0.000015 -0.000048 -0.000002 0.000000 0.000029 -0.000029 0.000012 -0.000004 -0.000866 0.000541 -0.000546 0.000451 -0.000452 0.000005 0.000776 -0.000780 -0.000012 -0.002680 -0.010787 -0.001696 0.006640 -0.011188 -0.012196 0.000208 -0.008082 0.013888 0.005567 0.010616 0.009801 0.000001 0.000000 0.1223 -0.215 0.9689 -0.3431 0.9069 0.2446 0.9313 0.3624 -0.0372 -0.0018 -0.0012 0.003 -0.237 -0.166 0.403 -0.085 -0.059 0.144 -0.079 -0.056 0.135 1 C 13 0.7396 0.6698 0.0661 0.0628 -0.1665 0.984 -0.6701 0.7236 0.1652 -0.0012 3.0E-4 9.0E-4 -0.158 0.036 0.123 -0.056 0.013 0.044 -0.053 0.012 0.041 2 C 13 -5.0E-4 -0.0011 1.0 -0.3546 0.935 9.0E-4 0.935 0.3546 9.0E-4 -0.0017 -0.0011 0.0028 -0.223 -0.153 0.376 -0.079 -0.055 0.134 -0.074 -0.051 0.125 3 C 13 0.7396 0.67 -0.0641 -0.0635 0.1642 0.9844 -0.67 0.724 -0.164 -0.0012 3.0E-4 9.0E-4 -0.158 0.036 0.123 -0.056 0.013 0.044 -0.053 0.012 0.041 4 C 13 -0.1229 0.212 0.9695 -0.343 0.9076 -0.2419 0.9313 0.3623 0.0388 -0.0018 -0.0012 0.003 -0.237 -0.167 0.404 -0.085 -0.059 0.144 -0.079 -0.056 0.135 5 C 13 0.8808 0.4735 0.0013 -0.4735 0.8808 -0.0018 -0.0019 0.001 1.0 -0.0026 0.0011 0.0016 -0.102 0.041 0.061 -0.036 0.015 0.022 -0.034 0.014 0.02 6 N 14 -8.0E-4 -9.0E-4 1.0 0.5049 0.8632 0.0012 0.8632 -0.5049 3.0E-4 -4.0E-4 -1.0E-4 5.0E-4 -0.213 -0.076 0.288 -0.076 -0.027 0.103 -0.071 -0.025 0.096 7 H 1 0.3757 0.4911 0.7859 0.1464 0.806 -0.5736 0.9151 -0.3306 -0.2309 -3.0E-4 -2.0E-4 5.0E-4 -0.162 -0.122 0.284 -0.058 -0.043 0.101 -0.054 -0.041 0.095 8 H 1 -0.377 -0.4949 0.7829 0.145 0.8033 0.5777 0.9148 -0.3313 0.2311 -3.0E-4 -2.0E-4 5.0E-4 -0.162 -0.122 0.284 -0.058 -0.043 0.101 -0.054 -0.041 0.095 9 H 1 0.0612 0.9912 -0.117 -0.3409 0.1309 0.931 0.9381 -0.0171 0.3459 -6.0E-4 -4.0E-4 9.0E-4 -0.296 -0.204 0.5 -0.106 -0.073 0.179 -0.099 -0.068 0.167 10 H 1 0.0093 0.0267 0.9996 0.0067 0.9996 -0.0267 0.9999 -0.0069 -0.0091 -4.0E-4 -3.0E-4 7.0E-4 -0.046 -0.03 0.076 -0.016 -0.011 0.027 -0.015 -0.01 0.025 11 I 127 -0.0313 0.1295 0.9911 -0.2481 0.9595 -0.1332 0.9682 0.25 -0.0021 -0.551 -0.551 1.102 -73.939 -73.933 147.872 -26.383 -26.381 52.764 -24.663 -24.661 49.325 12 C 13 0.0352 0.7266 -0.6861 0.1789 0.6709 0.7197 0.9832 -0.1481 -0.1063 -0.0039 -0.0031 0.007 -0.522 -0.419 0.94 -0.186 -0.149 0.336 -0.174 -0.14 0.314 13 C 13 0.0344 0.7271 0.6857 -0.1803 -0.6703 0.7198 0.983 -0.1484 0.108 -0.0039 -0.0031 0.007 -0.523 -0.42 0.942 -0.187 -0.15 0.336 -0.174 -0.14 0.314 14 C 13 -0.2503 0.9024 -0.3507 -0.6914 0.0869 0.7172 0.6777 0.422 0.6022 -7.0E-4 -2.0E-4 9.0E-4 -0.388 -0.1 0.487 -0.138 -0.036 0.174 -0.129 -0.033 0.163 15 H 1 -0.249 0.9022 0.3521 0.6917 -0.0888 0.7167 0.6779 0.422 -0.602 -7.0E-4 -2.0E-4 9.0E-4 -0.388 -0.1 0.488 -0.139 -0.036 0.174 -0.13 -0.033 0.163 16 H 1 -6.0E-4 -0.001 1.0 -0.2745 0.9616 8.0E-4 0.9616 0.2745 9.0E-4 -0.0067 -0.0062 0.013 -1.152 -1.067 2.219 -0.411 -0.381 0.792 -0.384 -0.356 0.74 17 B 11 0.9872 0.1563 -0.0313 0.0709 -0.2547 0.9644 -0.1428 0.9543 0.2625 -0.0079 0.0025 0.0054 -0.306 0.097 0.209 -0.109 0.035 0.074 -0.102 0.032 0.07 18 N 14 0.9871 0.1565 0.034 -0.0734 0.2536 0.9645 -0.1423 0.9546 -0.2618 -0.008 0.0025 0.0054 -0.307 0.098 0.209 -0.11 0.035 0.075 -0.102 0.033 0.07 19 N 14 0.0608 0.9912 0.1173 0.3413 -0.131 0.9308 0.938 -0.0166 -0.3463 -6.0E-4 -4.0E-4 9.0E-4 -0.295 -0.205 0.5 -0.105 -0.073 0.178 -0.098 -0.068 0.167 20 H 1 -0.0143 0.1214 0.9925 0.8303 0.5544 -0.0559 -0.5571 0.8233 -0.1087 -0.0105 -0.0081 0.0186 -1.411 -1.08 2.492 -0.504 -0.385 0.889 -0.471 -0.36 0.831 21 C 13 -0.5992 0.3093 0.7385 0.783 0.4191 0.4597 -0.1673 0.8536 -0.4932 -0.0096 -0.0074 0.017 -5.134 -3.944 9.079 -1.832 -1.407 3.239 -1.713 -1.316 3.028 22 H 1 -0.0337 0.1095 0.9934 0.714 0.6982 -0.0527 -0.6993 0.7075 -0.1017 -0.0082 -0.0059 0.0141 -4.396 -3.143 7.539 -1.569 -1.121 2.69 -1.466 -1.048 2.515 23 H 1 0.5494 -0.133 0.8249 0.8135 0.3104 -0.4917 -0.1907 0.9412 0.2788 -0.0096 -0.0074 0.017 -5.131 -3.936 9.067 -1.831 -1.404 3.235 -1.712 -1.313 3.025 24 H 1 -0.2776 0.8813 0.3825 0.9347 0.1558 0.3195 -0.222 -0.4462 0.867 -0.0105 -0.0082 0.0187 -1.409 -1.102 2.511 -0.503 -0.393 0.896 -0.47 -0.368 0.838 25 C 13 -0.618 0.4461 0.6473 0.7523 0.5748 0.3221 0.2284 -0.686 0.6908 -0.0096 -0.0074 0.017 -5.134 -3.933 9.067 -1.832 -1.403 3.235 -1.712 -1.312 3.024 26 H 1 0.2736 0.9616 -0.0219 0.9602 -0.2744 -0.0529 0.0569 0.0066 0.9984 -0.0096 -0.0074 0.0171 -5.138 -3.96 9.098 -1.833 -1.413 3.246 -1.714 -1.321 3.035 27 H 1 -0.2081 0.8917 0.402 0.8943 0.007 0.4474 -0.3962 -0.4526 0.7989 -0.0082 -0.0059 0.0141 -4.396 -3.144 7.54 -1.569 -1.122 2.691 -1.466 -1.049 2.515 28 H 1 -0.2301 0.7727 -0.5916 0.9571 0.0698 -0.2812 0.176 0.6309 0.7556 -0.0105 -0.0083 0.0187 -1.407 -1.108 2.515 -0.502 -0.395 0.897 -0.469 -0.37 0.839 29 C 13 0.2716 0.9449 -0.1826 0.9562 -0.2435 0.1623 -0.1089 0.2187 0.9697 -0.0096 -0.0074 0.017 -5.137 -3.953 9.091 -1.833 -1.411 3.244 -1.714 -1.319 3.032 30 H 1 0.5825 -0.2824 0.7622 0.7692 0.4946 -0.4046 -0.2627 0.8219 0.5053 -0.0096 -0.0074 0.017 -5.137 -3.94 9.076 -1.833 -1.406 3.239 -1.713 -1.314 3.028 31 H 1 -0.1914 0.7761 -0.6009 0.9154 -0.0798 -0.3946 0.3542 0.6255 0.6951 -0.0082 -0.0059 0.0141 -4.395 -3.147 7.541 -1.568 -1.123 2.691 -1.466 -1.05 2.516 32 H 1 -0.396 0.9179 0.026 0.0094 -0.0242 0.9997 0.9182 0.3961 9.0E-4 -0.0015 -0.0015 0.003 -0.261 -0.259 0.521 -0.093 -0.093 0.186 -0.087 -0.086 0.174 33 B 11 PT6235.800S 2024-07-23T12:24:30.000 -14.52697 -14.41192 -14.41191 -10.37009 -10.37007 -10.35360 -10.33958 -10.33957 -10.30289 -10.30289 -10.27656 -10.26089 -10.26064 -10.25963 -6.90808 -6.88096 -6.85295 -4.92513 -4.91765 -4.91741 -1.95983 -1.95759 -1.95734 -1.95090 -1.95089 -1.12034 -1.00186 -0.96336 -0.95549 -0.91226 -0.88889 -0.78200 -0.78044 -0.77184 -0.77118 -0.75081 -0.71553 -0.67277 -0.67108 -0.62060 -0.62053 -0.61246 -0.59623 -0.57963 -0.56101 -0.55609 -0.52028 -0.51648 -0.51152 -0.51126 -0.50800 -0.49179 -0.47908 -0.46419 -0.45825 -0.45562 -0.45482 -0.45080 -0.43217 -0.41960 -0.41118 -0.41103 -0.39681 -0.38378 -0.34511 -0.33828 -0.30269 -0.29907 -0.28607 -0.23258 -0.03583 -0.02019 0.00956 0.06775 0.10288 0.10697 0.11680 0.12906 0.13613 0.14251 0.14706 0.14924 0.15181 0.16354 0.16780 0.17403 0.17908 0.17987 0.18454 0.18478 0.18572 0.19247 0.19842 0.20274 0.22329 0.22421 0.22734 0.22791 0.22871 0.23493 0.23997 0.24291 0.24950 0.25548 0.25626 0.26120 0.26323 0.26667 0.26793 0.27423 0.28128 0.28519 0.28582 0.28779 0.30378 0.31101 0.31513 0.31852 0.32844 0.33798 0.34629 0.34940 0.36237 0.36315 0.37312 0.37646 0.38173 0.38348 0.38801 0.39752 0.39946 0.40506 0.41156 0.41294 0.41561 0.41890 0.42639 0.42901 0.43651 0.44311 0.44585 0.44706 0.45269 0.45856 0.46372 0.46611 0.47078 0.47526 0.47857 0.47961 0.48785 0.49158 0.49809 0.50163 0.51679 0.52241 0.52380 0.52432 0.52565 0.53351 0.53458 0.54042 0.54184 0.54883 0.55398 0.55960 0.56040 0.56408 0.56600 0.56867 0.56996 0.58610 0.59984 0.60164 0.60939 0.61446 0.61802 0.63485 0.63761 0.64064 0.65186 0.65593 0.67164 0.67936 0.68334 0.69005 0.69122 0.69213 0.69988 0.70570 0.71205 0.71265 0.72058 0.72266 0.73434 0.73876 0.74205 0.75782 0.77167 0.77539 0.77977 0.78358 0.79200 0.79887 0.80165 0.81201 0.82115 0.82581 0.83357 0.83680 0.83988 0.84765 0.85838 0.86191 0.87363 0.87740 0.88522 0.89692 0.89880 0.90591 0.91106 0.93161 0.93665 0.94069 0.94138 0.95246 0.96825 0.97786 0.99308 1.00121 1.00477 1.01177 1.01293 1.01344 1.01527 1.02103 1.02453 1.02865 1.03429 1.03522 1.03869 1.04774 1.06373 1.06765 1.07279 1.07905 1.08143 1.08978 1.09178 1.10597 1.10809 1.12521 1.13555 1.13975 1.14687 1.14779 1.15391 1.15819 1.16065 1.16975 1.17296 1.18250 1.18286 1.19508 1.20479 1.21505 1.22366 1.22967 1.23199 1.23929 1.24177 1.25268 1.25576 1.25932 1.26145 1.27309 1.30248 1.31025 1.31148 1.31267 1.32515 1.32783 1.33555 1.33666 1.34459 1.34572 1.35493 1.36105 1.36162 1.37713 1.38132 1.38442 1.38955 1.40012 1.40768 1.41570 1.41762 1.42630 1.42840 1.43609 1.45405 1.45929 1.47125 1.48441 1.48578 1.48933 1.50553 1.51467 1.51748 1.52054 1.52836 1.53156 1.53452 1.53919 1.55111 1.55598 1.55775 1.58070 1.58140 1.58238 1.58690 1.59951 1.60460 1.60878 1.60949 1.61388 1.61868 1.62919 1.63742 1.64681 1.65029 1.65855 1.66358 1.67531 1.68012 1.69105 1.70798 1.70929 1.71548 1.71594 1.71996 1.72598 1.73374 1.73649 1.74075 1.75868 1.76585 1.76676 1.77499 1.77659 1.78181 1.78448 1.80092 1.80986 1.82502 1.84812 1.85279 1.86147 1.87019 1.89196 1.90204 1.90960 1.91029 1.93474 1.94424 1.98059 1.98414 1.99644 2.01270 2.01682 2.03784 2.03835 2.05300 2.06273 2.06575 2.06698 2.07194 2.07391 2.10235 2.11244 2.14178 2.16086 2.17904 2.18224 2.19394 2.21565 2.21617 2.22220 2.25433 2.28094 2.28119 2.29685 2.32031 2.32880 2.35836 2.37217 2.37752 2.37758 2.38504 2.40918 2.41044 2.41735 2.42705 2.42775 2.44903 2.45685 2.45913 2.46201 2.46604 2.48556 2.49958 2.50376 2.50448 2.52379 2.56034 2.56974 2.57504 2.59259 2.60769 2.60837 2.61030 2.62930 2.63874 2.64726 2.65974 2.67219 2.67905 2.67933 2.68363 2.68838 2.69719 2.70292 2.71574 2.74331 2.74461 2.77438 2.77961 2.82560 2.82589 2.84648 2.85084 2.86073 2.86205 2.86334 2.86345 2.86880 2.86999 2.87779 2.89089 2.89852 2.90803 2.91515 2.91553 2.95357 2.95787 2.96454 2.97083 2.98384 2.99370 2.99608 2.99909 3.00072 3.01873 3.02725 3.02881 3.03434 3.03937 3.06035 3.06497 3.07071 3.07414 3.07479 3.07793 3.08475 3.11147 3.11233 3.12624 3.14084 3.14711 3.15491 3.15976 3.16318 3.16357 3.17553 3.17907 3.18534 3.19330 3.19708 3.19945 3.20154 3.20321 3.20439 3.20741 3.22017 3.22887 3.23290 3.24289 3.25059 3.25603 3.26445 3.27350 3.27397 3.29506 3.32130 3.32479 3.34119 3.34316 3.34640 3.35964 3.36375 3.36471 3.36872 3.37890 3.39353 3.39795 3.40369 3.40478 3.40607 3.41125 3.42249 3.44449 3.44726 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5.43668 5.44239 5.44563 5.44688 5.45244 5.47614 5.47883 5.47899 5.49086 5.49450 5.55551 5.56820 5.58115 5.58259 5.58695 5.65721 5.65852 5.70295 5.70422 5.72521 5.74206 5.74230 5.75948 5.76732 5.77285 5.77927 5.78898 5.80929 5.80991 5.81476 5.84129 5.99275 6.06069 6.10757 6.21261 6.21978 6.25354 6.28541 6.80052 15.61899 15.64810 22.77265 23.02020 23.19368 23.22630 23.28414 23.41998 23.47831 23.62339 23.62416 23.81345 23.85275 32.56001 32.59130 32.98737 34.87706 34.91742 35.22322 43.23598 119.84860 2-A. 5.2867 -4.0757 0.0032 6.6753 -109.4557 -110.5885 -121.6700 -14.0136 -0.0018 -0.0007 4.4490 3.3163 -7.7653 -14.0136 -0.0018 -0.0007 -3.7564 -41.1496 -0.6627 43.6692 -51.9246 -0.0479 3.7813 -15.9551 0.5275 -0.1323 -5566.8913 -2477.7574 -827.3129 -200.9494 -0.4036 -186.5563 -0.9865 1.9875 0.2530 -1184.2603 -1044.2395 -525.1737 0.9592 -1.6073 -67.8289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-941.1638986 S2=0.755364 S2-1=0. S2A=0.750024 RMSD=5.508e-09 Dipole=1.8324997,-1.8811538,0.023353 Quadrupole=0.3762118,5.3955399,-5.7717516,-10.1199166,0.1164542,-0.1312726 PG=C01 [X(C11H17B2I1N3)] 0 2.2452571836 -1.7038484664 -1.1517680704 0 2.7082558533 -3.0097730459 -1.1709883352 0 2.940907539 -3.662335567 0.0378209842 0 2.705440956 -2.9828397833 1.2311485639 0 2.2425193179 -1.6776890683 1.1815694894 0 2.0210830034 -1.0649938913 0.0076222997 0 3.3024124842 -4.6925881179 0.0497952052 0 2.8799289411 -3.5038381209 -2.1274150607 0 2.8748701441 -3.4553289464 2.1988124436 0 2.0355929278 -1.0631644915 2.0600779269 0 -0.8637263959 0.1120649497 -0.0089568068 0 -4.3147295119 -0.3053790318 -0.0020572678 0 2.0124885207 2.3341588571 1.2923790585 0 2.0156597136 2.3045672688 -1.352903799 0 2.2630750469 2.8035081038 2.2623801551 0 2.2685862709 2.7521102336 -2.3325539105 0 1.4174674714 0.4249951933 -0.0097870528 0 1.7711884805 1.0741482878 1.2905667715 0 1.7743222587 1.0449040848 -1.3234841372 0 2.0404092386 -1.1091788936 -2.0443144559 0 -4.6379822635 1.140565496 -0.1922658885 0 -4.2209890479 1.5291443699 -1.1350233183 0 -5.734463445 1.3147100666 -0.2302198493 0 -4.246090144 1.7560839799 0.6330402593 0 -4.4066157674 -0.8901822917 1.3694912215 0 -3.8474517329 -1.8364210353 1.4458753573 0 -4.013320109 -0.1992604037 2.1321847397 0 -5.4574720913 -1.1148062931 1.6512723079 0 -4.3779140754 -1.2191323239 -1.1821829347 0 -3.9703465089 -0.7413551807 -2.0873775665 0 -3.8160564044 -2.1502724339 -1.0053146713 0 -5.4224897094 -1.5148201844 -1.4180137184 0 1.952432767 3.173382917 -0.0398911872 0 1.874119898 4.3782955126 -0.0534600533