Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 70 71 324 (5D, 7F) def2SVP 84 84 C1[X(C11H12B2IN4)] C1[X(C11H12B2IN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 336.6709699999999 0 2 AuxInfo=1/0/N:22,21,23,20,24,25,19;5,6,13,15,4,17,3,9,11,1,2/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3,4.3,5.3,10.2,11.2/rA:30nN2N2BC3C3C3HHNHNHC3HC3HBHIC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;;s20;s21;s22;s23;s19s20s24;s20;s21;s22;s23;s24;/rC:-3.7603,.6806,-1.3992;-4.0248,.5523,1.1714;-3.7095,-.0091,-.1256;-3.3166,-1.5626,-.1735;-2.0506,-3.3095,.5662;-1.8327,-3.1868,-.7589;-1.6656,-4.0621,1.2523;-1.2409,-3.8279,-1.4105;-2.6723,-2.1235,1.0198;-3.2806,-2.1679,1.8278;-2.326,-1.9448,-1.1806;-2.6234,-1.8122,-2.1382;-4.0023,1.9675,-1.3627;-4.0289,2.4857,-2.3477;-4.2766,1.8392,1.2122;-4.52,2.2551,2.2157;-4.2681,2.7441,-.0463;-4.4858,3.9456,-.0092;4.1155,-.0781,-.065;1.1283,-.3489,.5219;-.1934,.079,.6548;-.5253,1.4095,.3977;.4636,2.3114,.0095;1.7907,1.899,-.1236;2.1068,.5664,.1363;1.3814,-1.3933,.7125;-.973,-.636,.9429;-1.5628,1.7353,.4965;.2009,3.3514,-.1987;2.5633,2.6072,-.4289; /usr/local/CompChem/Gaussian/g16/g16 Output=15_a_PhI_neutro.log chk=15_a_PhI_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 127 12 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 5 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 4 4 5 5 5 6 6 9 9 11 13 13 15 15 17 19 20 20 20 21 21 22 22 23 23 24 24 3 13 3 15 4 9 11 6 7 9 8 11 10 27 12 14 17 16 17 18 25 21 25 26 22 27 23 28 24 29 25 30 1.4493 1.3099 1.448 1.3119 1.6031 1.4675 1.4635 1.3485 1.0887 1.4138 1.089 1.4013 1.0123 2.2597 1.0115 1.1134 1.5513 1.1132 1.55 1.2217 2.1191 1.3956 1.3943 1.0914 1.3951 1.0964 1.3936 1.092 1.3961 1.0927 1.394 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 2 3 3 9 6 6 7 5 5 8 4 4 4 5 5 10 4 4 6 1 1 14 2 2 16 13 13 15 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 15 2 4 4 9 11 11 7 9 9 8 11 11 5 10 27 10 27 27 6 12 12 14 17 17 16 17 17 15 18 18 25 26 26 22 27 27 23 28 28 24 29 29 25 30 30 20 24 24 116.7136 116.7405 126.5084 116.3288 117.121 116.9756 116.0757 99.3594 128.6833 108.0572 122.2214 128.4763 108.6342 122.2106 104.6406 113.7037 92.9177 118.9113 102.1557 120.527 105.2256 114.7233 120.3061 115.9157 123.1681 120.9047 115.881 123.1178 120.9924 113.4302 123.2723 123.2688 119.3173 119.7653 120.9156 120.0136 119.8967 120.0794 119.9837 119.5972 120.4179 120.6538 119.9009 119.4446 118.6996 120.5119 120.7881 119.461 119.2074 121.3314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 9 9 27 27 21 21 1 1 -1 -2 170.2626 estimate D2E/DX2|estimate D2E/DX2 189.3602 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 13 13 3 3 15 15 3 3 1 1 2 2 3 3 3 11 11 11 3 3 9 9 7 7 9 9 6 6 6 7 7 7 5 5 8 8 4 4 5 5 10 10 1 1 14 14 2 2 16 16 25 25 26 26 21 21 26 26 20 20 27 27 21 21 28 28 22 22 29 29 23 23 30 30 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 13 13 3 3 15 15 4 4 4 4 9 9 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 9 9 11 11 11 11 21 21 21 21 21 21 17 17 17 17 17 17 17 17 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 4 14 17 1 4 16 17 9 11 9 11 5 10 27 5 10 27 6 12 6 12 8 11 8 11 4 10 27 4 10 27 4 12 4 12 20 22 20 22 20 22 15 18 15 18 13 18 13 18 22 27 22 27 19 24 19 24 23 28 23 28 24 29 24 29 25 30 25 30 19 20 19 20 6.3749 -176.0598 179.4475 -1.7727 -5.9282 176.5235 179.8343 0.9088 152.8428 35.9552 -29.3557 -146.2434 -161.0671 67.6015 -57.6974 -35.3511 -166.6826 68.0186 161.2499 -64.2371 34.9162 169.4292 1.1868 -169.401 169.5559 -1.032 23.8619 152.1002 -72.4584 -166.859 -38.6208 96.8206 -22.329 -153.7164 166.374 34.9866 -122.6299 46.0308 -17.8783 150.7824 118.9362 -72.4031 -2.3568 179.5369 176.3642 -1.7422 2.832 -179.0616 -176.0403 2.0661 0.2442 179.0809 -179.2689 -0.4322 179.9379 -0.2233 -0.5548 179.284 -0.0708 179.5377 -178.9053 0.7032 -0.13 179.5458 -179.7352 -0.0594 0.1517 179.9289 -179.5255 0.2517 179.8652 0.026 0.0886 -179.7506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 343 A 324 A 576 343 1328.6613638949 30 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 50 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00437 0.00705 0.00986 0.01203 0.01231 0.01415 0.01535 0.01667 0.01802 0.01852 0.01978 0.02126 0.02159 0.02163 0.02185 0.02212 0.02298 0.02358 0.02452 0.02732 0.02882 0.03186 0.03591 0.04368 0.04830 0.05563 0.06321 0.07831 0.10330 0.12108 0.12961 0.13557 0.15833 0.15946 0.15973 0.15993 0.16000 0.16018 0.16028 0.16037 0.16347 0.16418 0.19439 0.22112 0.22158 0.23123 0.23174 0.23328 0.23548 0.24207 0.24778 0.25002 0.25301 0.27463 0.27577 0.32253 0.32272 0.34331 0.34466 0.34626 0.34671 0.34730 0.34949 0.34971 0.35563 0.37142 0.38061 0.40846 0.41247 0.42209 0.42733 0.45393 0.45683 0.46055 0.46699 0.46924 0.47731 0.48487 0.60805 0.65458 0.66084 0.91496 20.40852 -5.30722682e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.70120 2.48258 2.70561 2.48239 2.98490 2.52756 2.52795 2.57664 2.05031 2.59880 2.05039 2.59899 1.92319 7.15779 1.92131 2.09224 2.94296 2.09227 2.94217 2.29129 3.98893 2.63699 2.63651 2.06235 2.63390 2.06467 2.63243 2.06182 2.63439 2.06314 2.63502 2.06082 2.00846 2.01024 2.27836 2.01936 1.98498 2.19234 2.24303 1.84726 2.27997 1.85451 2.14871 2.28357 1.85517 2.14437 1.93420 2.08486 1.86509 2.26353 1.59676 1.27589 1.93356 2.10890 2.23894 2.02754 2.13729 2.11835 2.02834 2.13503 2.11982 1.99641 2.14366 2.14312 2.07812 2.09954 2.10552 2.10213 2.08286 2.09819 2.09086 2.10057 2.09155 2.10299 2.09841 2.08124 2.07905 2.09139 2.11211 2.08522 2.08467 2.11320 1.24774 3.86248 0.03349 -3.07198 3.14054 -0.00406 -0.03322 3.07282 -3.14008 0.00348 3.09635 -0.00421 -0.01526 -3.11582 -3.09760 0.01021 -1.38201 0.01062 3.11843 1.72621 3.09504 0.01252 -0.01187 -3.09440 -0.01361 3.14025 3.12739 -0.00192 -0.00543 -3.10880 -1.90228 3.13563 0.03227 1.23878 0.00870 3.08567 -3.12184 -0.04487 -1.18606 0.92059 0.75071 2.85736 3.00851 -1.16802 -0.01865 3.12562 3.11978 -0.01913 0.01895 -3.12532 -3.12057 0.01834 0.00037 -3.14155 -3.14064 0.00062 -3.12202 0.00431 0.01899 -3.13787 -0.00395 3.11591 3.13797 -0.02535 0.00293 3.10860 -3.11705 -0.01138 0.00165 3.10538 -3.10437 -0.00064 3.12101 -0.00532 0.01775 -3.10858 0.00000 -0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00007 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -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 0.00002 -0.00001 -0.00000 -0.00004 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00006 -0.00009 0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00006 0.00016 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00008 -0.00012 -0.00018 -0.00003 -0.00003 0.00010 0.00016 -0.00009 0.00007 0.00028 0.00005 0.00023 0.00000 -0.00019 0.00010 -0.00011 0.00001 0.00029 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0.00004 -0.00027 0.00012 0.00002 0.00012 0.00002 -0.00010 -0.00009 0.00022 0.00022 0.00009 0.00003 0.00009 0.00002 -0.00003 -0.00013 0.00003 -0.00006 -0.00012 -0.00003 -0.00002 0.00007 2.70121 2.48255 2.70560 2.48237 2.98484 2.52755 2.52798 2.57666 2.05031 2.59881 2.05039 2.59895 1.92319 7.15783 1.92133 2.09224 2.94298 2.09227 2.94217 2.29129 3.98890 2.63701 2.63648 2.06235 2.63384 2.06466 2.63247 2.06183 2.63436 2.06314 2.63505 2.06082 2.00847 2.01026 2.27835 2.01931 1.98504 2.19239 2.24301 1.84724 2.27999 1.85453 2.14867 2.28363 1.85514 2.14435 1.93420 2.08496 1.86497 2.26344 1.59682 1.27626 1.93360 2.10888 2.23892 2.02755 2.13728 2.11835 2.02834 2.13502 2.11983 1.99642 2.14362 2.14314 2.07810 2.09952 2.10556 2.10216 2.08287 2.09816 2.09085 2.10064 2.09149 2.10299 2.09840 2.08125 2.07904 2.09139 2.11212 2.08521 2.08466 2.11321 1.24786 3.86209 0.03351 -3.07203 3.14054 -0.00415 -0.03321 3.07290 -3.14010 0.00351 3.09661 -0.00426 -0.01505 -3.11593 -3.09789 0.01031 -1.38229 0.01059 3.11879 1.72619 3.09533 0.01276 -0.01186 -3.09442 -0.01367 3.14033 3.12724 -0.00195 -0.00539 -3.10921 -1.90214 3.13558 0.03177 1.23884 0.00870 3.08572 -3.12172 -0.04470 -1.18593 0.92076 0.75082 2.85752 3.00854 -1.16795 -0.01853 3.12557 3.11981 -0.01928 0.01885 -3.12524 -3.12062 0.01847 0.00041 3.14136 -3.14060 0.00035 -3.12190 0.00433 0.01911 -3.13785 -0.00405 3.11582 3.13819 -0.02512 0.00302 3.10863 -3.11696 -0.01136 0.00162 3.10525 -3.10433 -0.00070 3.12089 -0.00534 0.01773 -3.10851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.000852 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.644815e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 5 5 6 6 9 9 11 13 13 15 15 17 19 20 20 20 21 21 22 22 23 23 24 24 3 13 3 15 4 9 11 6 7 9 8 11 10 27 12 14 17 16 17 18 25 21 25 26 22 27 23 28 24 29 25 30 1.4294 1.3137 1.4317 1.3136 1.5795 1.3375 1.3377 1.3635 1.085 1.3752 1.085 1.3753 1.0177 3.7877 1.0167 1.1072 1.5573 1.1072 1.5569 1.2125 2.1108 1.3954 1.3952 1.0913 1.3938 1.0926 1.393 1.0911 1.3941 1.0918 1.3944 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 2 3 3 9 6 6 7 5 5 8 4 4 4 5 5 10 4 4 6 1 1 14 2 2 16 13 13 15 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 15 2 4 4 9 11 11 7 9 9 8 11 11 5 10 27 10 27 27 6 12 12 14 17 17 16 17 17 15 18 18 25 26 26 22 27 27 23 28 28 24 29 29 25 30 30 20 24 24 115.0764 115.1785 130.5403 115.7005 113.7313 125.6117 128.5161 105.8403 130.6326 106.2554 123.112 130.8392 106.2936 122.8635 110.8215 119.4535 106.8618 129.6904 91.4878 73.1033 110.7848 120.8312 128.2817 116.1696 122.4577 121.3725 116.2152 122.3281 121.4565 114.3857 122.8226 122.7915 119.0676 120.2949 120.6375 120.4434 119.3392 120.2173 119.7975 120.3536 119.8372 120.4924 120.23 119.2461 119.1208 119.8276 121.0152 119.474 119.4428 121.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 9 27 21 1 -1 71.4904 -DE/DX|=|0.0001 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 13 13 3 3 15 15 3 3 1 1 2 2 3 3 3 11 11 11 3 3 9 9 7 7 9 9 6 6 6 7 7 7 5 5 8 8 4 4 5 5 10 10 1 1 14 14 2 2 16 16 25 25 26 26 21 21 26 26 20 20 27 27 21 21 28 28 22 22 29 29 23 23 30 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 13 13 3 3 15 15 4 4 4 4 9 9 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 9 9 11 11 11 11 21 21 21 21 21 21 17 17 17 17 17 17 17 17 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 4 14 17 1 4 16 17 9 11 9 11 5 10 27 5 10 27 6 12 6 12 8 11 8 11 4 10 27 4 10 27 4 12 4 12 20 22 20 22 20 22 15 18 15 18 13 18 13 18 22 27 22 27 19 24 19 24 23 28 23 28 24 29 24 29 25 30 25 30 19 20 19 1.9191 -176.0115 179.9398 -0.2324 -1.9032 176.0599 -179.9136 0.1992 177.4077 -0.2411 -0.8745 -178.5233 -177.4796 0.585 -79.1835 0.6083 178.673 98.9045 177.3329 0.7174 -0.6803 -177.2959 -0.7801 179.9233 179.1864 -0.1102 -0.3111 -178.121 -108.9929 179.6586 1.8487 70.9768 0.4983 176.7956 -178.8682 -2.5709 -67.9564 52.7457 43.0124 163.7145 172.3752 -66.9227 -1.0686 179.085 178.7503 -1.0961 1.0856 -179.0679 -178.7957 1.0507 0.0211 180.0022 -179.9454 0.0357 -178.8783 0.2471 1.0881 -179.7866 -0.2265 178.5288 179.7926 -1.4522 0.1679 178.1096 -178.5938 -0.6522 0.0947 177.9251 -177.867 -0.0366 178.821 -0.3047 1.0172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0220623898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.6709699999999 AuxInfo=1/0/N:22,21,23,20,24,25,19;5,6,13,15,4,17,3,9,11,1,2/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3,4.3,5.3,10.2,11.2/rA:30nN2N2BC3C3C3HHNHNHC3HC3HBHIC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;;s20;s21;s22;s23;s19s20s24;s20;s21;s22;s23;s24;/rC:-3.7603,.6807,-1.3992;-4.0248,.5523,1.1714;-3.7095,-.0091,-.1256;-3.3166,-1.5626,-.1735;-2.0506,-3.3095,.5662;-1.8327,-3.1868,-.7589;-1.6656,-4.0621,1.2523;-1.2409,-3.8279,-1.4105;-2.6723,-2.1234,1.0198;-3.2806,-2.1679,1.8278;-2.326,-1.9448,-1.1806;-2.6234,-1.8122,-2.1382;-4.0023,1.9675,-1.3627;-4.0289,2.4857,-2.3477;-4.2766,1.8392,1.2122;-4.52,2.2551,2.2157;-4.2681,2.7441,-.0463;-4.4858,3.9456,-.0092;4.1155,-.0781,-.065;1.1283,-.349,.5219;-.1934,.079,.6548;-.5253,1.4095,.3977;.4636,2.3114,.0095;1.7907,1.899,-.1236;2.1068,.5664,.1363;1.3814,-1.3933,.7125;-.973,-.636,.9429;-1.5628,1.7353,.4965;.2009,3.3514,-.1987;2.5633,2.6072,-.4289; 0.000000 2.587365 0.000000 1.449301 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4.883530 5.224065 2.592599 3.626571 0.000000 4.015403 2.057982 3.356383 4.661715 6.307416 6.758979 6.998763 7.804187 4.900600 4.609738 5.829945 6.252762 3.627043 4.595507 1.113240 0.000000 2.519090 2.519054 2.810386 4.412344 6.475920 6.450835 7.401522 7.363138 5.232155 5.349239 5.200380 5.276444 1.551338 2.328179 1.550035 2.327870 0.000000 3.621944 3.622301 4.031917 5.633365 7.674511 7.646698 8.583036 8.539400 6.417274 6.496335 6.382358 6.415156 2.445167 2.794373 2.443944 2.794499 1.221719 0.000000 8.024028 8.257778 7.825541 7.579693 6.990103 6.747372 7.143416 6.675535 7.171841 7.915340 6.798677 7.260766 8.471517 8.838310 8.702536 9.231340 8.845879 9.496131 0.000000 5.352575 5.271518 4.892779 4.659830 4.344254 4.296715 4.703903 4.631517 4.223969 4.944963 4.168668 4.826320 5.936371 6.547317 5.871730 6.446215 6.245861 7.088319 3.056321 0.000000 4.159856 3.894971 3.602774 3.624328 3.865151 3.918126 4.435446 4.541736 3.336096 3.994456 3.465972 4.157320 4.705762 5.433118 4.481212 5.088366 4.919064 5.815217 4.371412 1.395602 0.000000 3.771720 3.685120 3.524990 4.117171 4.962230 4.916574 5.654064 5.586787 4.180733 4.736523 4.121284 4.605721 3.936984 4.579429 3.862678 4.469687 3.998363 4.720563 4.895283 2.416993 1.395109 0.000000 4.741917 4.958857 4.776816 5.415872 6.182732 6.007834 6.833716 6.527926 5.524777 6.114714 5.226278 5.580979 4.684572 5.076380 4.913104 5.450373 4.751742 5.212257 4.364862 2.789650 2.414886 1.393590 0.000000 5.824600 6.108270 5.821790 6.170067 6.508443 6.276767 7.026603 6.606377 6.116066 6.787180 5.730549 6.108719 5.924426 6.257738 6.212892 6.739770 6.117956 6.602806 3.052348 2.430757 2.802625 2.423882 1.396123 0.000000 6.065858 6.218420 5.850594 5.834570 5.700156 5.514328 6.074483 5.736717 5.554862 6.273931 5.262148 5.762512 6.444452 6.892131 6.597380 7.147786 6.739076 7.409697 2.119116 1.394292 2.407765 2.776167 2.400323 1.393990 0.000000 5.932825 5.763972 5.341884 4.783825 3.933440 3.963866 4.086290 4.160642 4.130437 4.855758 4.199144 4.933642 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1.431745 0.000000 2.548814 2.522917 1.579541 0.000000 4.758670 4.302300 3.760389 2.233358 0.000000 4.391499 4.714909 3.774700 2.233116 1.363498 0.000000 5.805033 5.071075 4.725013 3.260532 1.084978 2.227789 0.000000 5.179603 5.768918 4.746471 3.259112 2.229640 1.085020 2.779601 0.000000 3.809153 2.943110 2.596981 1.337528 1.375226 2.190922 2.167628 3.259734 0.000000 4.168054 2.601438 2.786290 2.040434 2.171319 3.188851 2.621027 4.240639 1.017707 0.000000 3.042074 3.806464 2.629859 1.337733 2.191549 1.375326 3.259748 2.165249 2.134313 3.094417 0.000000 2.766608 4.226507 2.865540 2.053620 3.183836 2.158196 4.232959 2.596737 3.099648 4.009328 1.016713 0.000000 1.313727 2.918840 2.315356 3.735749 5.966264 5.689290 6.980883 6.490049 4.896393 5.067866 4.350403 4.050862 0.000000 2.057831 4.025850 3.321789 4.604948 6.811690 6.364889 7.859627 7.052477 5.843681 6.103441 4.993810 4.492571 1.107167 0.000000 2.921749 1.313624 2.318580 3.719062 5.607029 5.944906 6.379640 6.973295 4.253517 3.874182 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5.884041 6.837650 4.362270 1.395437 0.000000 4.343142 3.496794 3.604901 3.707072 4.546080 4.926988 5.086039 5.756492 3.762156 3.630631 4.452147 4.877016 4.800561 5.626934 4.046317 4.460613 4.731366 5.586235 4.890222 2.420927 1.393797 0.000000 3.453258 3.422908 3.162586 3.573646 4.921542 4.952600 5.678655 5.725839 4.105501 4.195486 4.165846 4.305124 3.806834 4.478086 3.780525 4.437767 4.006254 4.837868 4.360421 2.793100 2.410989 1.393020 0.000000 3.384972 4.165022 3.417619 3.483298 4.715740 4.388828 5.550506 4.965644 4.201627 4.606295 3.607411 3.530363 3.997755 4.464476 4.682350 5.512693 4.677501 5.572839 3.048548 2.428848 2.793041 2.419646 1.394059 0.000000 4.235598 4.838717 4.038149 3.519729 4.068381 3.693082 4.774919 4.096783 3.952103 4.501074 3.328424 3.409107 5.105315 5.612612 5.620226 6.419932 5.835716 6.822467 2.110850 1.395182 2.405314 2.779550 2.404099 1.394390 0.000000 5.860674 5.757134 5.228484 4.234079 3.587570 3.642440 3.804427 3.899801 3.962525 4.416528 4.042526 4.528503 6.851536 7.522368 6.763287 7.378895 7.376996 8.426430 3.122168 1.091346 2.162115 3.410367 3.884446 3.418426 2.165513 0.000000 5.922851 4.804666 4.929933 4.367493 4.063090 4.766425 4.146010 5.455977 3.787739 3.625178 4.907935 5.594351 6.644146 7.524272 5.663306 5.944028 6.625600 7.562727 5.201380 2.152913 1.092576 2.160837 3.403421 3.885609 3.394404 2.481328 0.000000 4.824502 3.448783 3.968686 4.281809 5.133680 5.702547 5.581288 6.605150 4.200650 3.804165 5.226315 5.711226 5.090288 5.981058 3.802332 3.948144 4.675418 5.407376 5.980893 3.410654 2.161032 1.091070 2.154840 3.405682 3.870421 4.312811 2.495141 0.000000 3.293200 3.306700 3.217826 4.065959 5.710831 5.734459 6.514958 6.550264 4.732085 4.721454 4.778575 4.813863 3.257420 3.876019 3.272799 3.898260 3.244491 3.912116 5.196844 3.884497 3.402692 2.159601 1.091767 2.150006 3.391446 4.975818 4.308726 2.485568 0.000000 3.169566 4.573945 3.652428 3.923955 5.391296 4.850652 6.312499 5.336379 4.877117 5.354967 3.890621 3.524380 3.646016 3.855241 4.925166 5.845445 4.571281 5.377446 3.127381 3.420151 3.883198 3.404836 2.155232 1.090540 2.168102 4.323747 4.975754 4.300615 2.469890 0.000000 C11H12B2IN4(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 0 336.6709699999999 AuxInfo=1/0/N:22,21,23,20,24,25,19;5,6,13,15,4,17,3,9,11,1,2/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3,4.3,5.3,10.2,11.2/rA:30nN2N2BC3C3C3HHNHNHC3HC3HBHIC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;;s20;s21;s22;s23;s19s20s24;s20;s21;s22;s23;s24;/rC:-2.2285,-.8305,1.6471;-3.5241,.474,-.1895;-2.4581,.2497,.7396;-1.3436,1.3687,.7106;-.1931,3.1819,.0969;.5211,2.5443,1.0677;.022,4.0891,-.4579;1.4815,2.7815,1.5135;-1.3328,2.4365,-.0948;-2.0973,2.5753,-.752;-.2159,1.44,1.4266;.0272,.7089,2.0901;-3.1203,-1.7942,1.6027;-2.9593,-2.6409,2.2977;-4.4254,-.4799,-.2469;-5.257,-.3247,-.9612;-4.341,-1.7593,.6363;-5.1591,-2.6524,.5783;2.8422,-.5859,.3951;1.0841,.4446,-1.8736;-.0432,.4889,-2.6949;-1.0795,-.4269,-2.5218;-.9876,-1.3961,-1.5255;.1321,-1.4552,-.6972;1.1591,-.5294,-.8775;1.8937,1.1634,-2.0107;-.1066,1.2498,-3.4764;-1.9709,-.376,-3.149;-1.8085,-2.0975,-1.3635;.1778,-2.1967,.1012; 0.4951541 0.2013546 0.1904964 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= 342 342 342 342 342 MxSgAt= 30 MxSgA2= 30. 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= 342 342 342 342 342 MxSgAt= 30 MxSgA2= 30. 1 0.7716 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 N N B C C C H H N H N H C H C H B H I C C C C C C H H H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.02639 -0.02587 0.04639 -0.03561 0.00240 -0.00002 -0.00056 -0.00031 0.06276 0.00045 0.07576 -0.00001 0.01422 -0.00258 0.01479 -0.00261 0.02288 -0.00310 0.00000 0.00025 0.00058 0.00090 0.00043 -0.00001 0.00007 0.00003 0.00005 0.00007 0.00001 0.00000 -8.52769 -8.35776 66.53470 -40.03633 2.69880 -0.01934 -2.48301 -1.38911 20.27748 1.99205 24.47868 -0.03244 15.98834 -11.53855 16.62460 -11.67168 32.81178 -13.85017 0.00000 0.28161 0.64834 1.00945 0.48478 -0.01426 0.08339 0.12999 0.23028 0.30654 0.05237 0.01317 -3.04289 -2.98226 23.74123 -14.28596 0.96300 -0.00690 -0.88600 -0.49567 7.23551 0.71081 8.73460 -0.01158 5.70504 -4.11724 5.93207 -4.16474 11.70806 -4.94209 0.00000 0.10049 0.23134 0.36020 0.17298 -0.00509 0.02976 0.04639 0.08217 0.10938 0.01869 0.00470 -2.84453 -2.78785 22.19359 -13.35468 0.90022 -0.00645 -0.82824 -0.46336 6.76384 0.66448 8.16521 -0.01082 5.33314 -3.84885 5.54537 -3.89325 10.94483 -4.61992 0.00000 0.09394 0.21626 0.33672 0.16170 -0.00476 0.02782 0.04336 0.07681 0.10225 0.01747 0.00439 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 -0.066965 -0.065008 0.166476 0.025342 0.001060 -0.008082 -0.002308 -0.001222 0.077692 -0.001432 0.083753 -0.007061 0.160936 -0.003326 0.158835 -0.002122 0.120427 -0.002309 0.000552 0.002024 0.002653 0.004290 0.001883 0.001196 0.001065 0.001543 0.003480 0.005337 0.001665 0.000744 0.043017 0.039170 -0.080149 -0.014461 0.016042 0.019089 0.002715 0.001657 0.020244 -0.006397 0.034681 -0.006552 -0.079744 -0.009955 -0.082389 -0.011696 -0.059686 0.014529 -0.000256 -0.000713 -0.000283 -0.000488 -0.000759 -0.000386 -0.000565 -0.000636 -0.000570 -0.000341 -0.000387 -0.000265 0.023948 0.025839 -0.086327 -0.010881 -0.017102 -0.011006 -0.000406 -0.000436 -0.097935 0.007829 -0.118434 0.013613 -0.081192 0.013280 -0.076446 0.013818 -0.060742 -0.012220 -0.000296 -0.001311 -0.002370 -0.003802 -0.001123 -0.000810 -0.000500 -0.000907 -0.002910 -0.004996 -0.001278 -0.000478 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 -0.002755 -0.001933 -0.002760 -0.015015 -0.029213 -0.017268 0.001187 0.001704 -0.161423 -0.001824 -0.184677 -0.001006 -0.058435 -0.001933 -0.057387 -0.000573 -0.033397 0.002524 0.000005 0.000159 -0.000410 0.000435 -0.000799 -0.000352 -0.000186 0.000270 -0.000995 0.000545 -0.001137 -0.000325 0.006348 -0.008540 -0.024482 -0.007216 -0.009009 0.001011 -0.001887 0.002080 -0.059324 0.009825 -0.043286 -0.005895 -0.020211 -0.000680 -0.043928 0.004559 -0.018413 -0.000858 -0.000002 -0.000171 -0.001370 -0.000764 0.000145 0.000062 -0.000154 -0.000439 -0.002640 -0.002099 0.000077 0.000070 0.003316 0.003162 0.000451 0.002044 0.008928 0.003407 -0.003182 0.002179 0.045849 -0.000849 0.041553 -0.002107 0.001221 -0.008241 0.012532 0.005992 0.003066 0.001058 0.000001 0.000081 -0.000461 0.000260 -0.000030 -0.000033 0.000119 -0.000043 -0.000534 0.000704 -0.000067 -0.000021 0.9972 0.027 -0.0702 0.0736 -0.16 0.9844 -0.0153 0.9867 0.1615 -0.0675 0.0239 0.0436 -2.603 0.921 1.682 -0.929 0.329 0.6 -0.868 0.307 0.561 1 N 14 0.9956 0.0155 0.0922 -0.0858 -0.2412 0.9667 -0.0373 0.9704 0.2388 -0.0658 0.0258 0.04 -2.539 0.995 1.544 -0.906 0.355 0.551 -0.847 0.332 0.515 2 N 14 0.0953 -0.0218 0.9952 0.0132 0.9997 0.0206 0.9954 -0.0112 -0.0955 -0.0887 -0.0802 0.1689 -15.183 -13.727 28.911 -5.418 -4.898 10.316 -5.065 -4.579 9.644 3 B 11 0.3239 0.9449 0.0471 0.1491 -0.1001 0.9837 0.9343 -0.3116 -0.1733 -0.0195 -0.0122 0.0317 -2.618 -1.635 4.252 -0.934 -0.583 1.517 -0.873 -0.545 1.418 4 C 13 0.7441 0.4487 0.495 -0.2863 -0.4553 0.8431 -0.6037 0.769 0.2103 -0.0226 -0.0189 0.0414 -3.026 -2.531 5.557 -1.08 -0.903 1.983 -1.009 -0.844 1.854 5 C 13 0.8302 0.4265 -0.359 0.3517 0.0989 0.9309 -0.4325 0.8991 0.0679 -0.0174 -0.0103 0.0277 -2.334 -1.377 3.711 -0.833 -0.491 1.324 -0.778 -0.459 1.238 6 C 13 0.7623 0.1715 0.6241 0.5924 -0.5733 -0.5661 0.2607 0.8012 -0.5386 -0.0036 -0.0017 0.0052 -1.913 -0.883 2.796 -0.683 -0.315 0.998 -0.638 -0.294 0.933 7 H 1 0.7579 0.0281 -0.6518 -0.4909 0.6825 -0.5414 0.4297 0.7303 0.531 -0.0029 -0.0013 0.0042 -1.572 -0.692 2.264 -0.561 -0.247 0.808 -0.525 -0.231 0.755 8 H 1 0.5722 0.4386 0.693 -0.3352 -0.6462 0.6856 0.7485 -0.6246 -0.2227 -0.1179 -0.1121 0.23 -4.547 -4.325 8.872 -1.623 -1.543 3.166 -1.517 -1.443 2.959 9 N 14 0.743 0.5172 -0.4248 -0.3993 0.8519 0.3389 0.5372 -0.0822 0.8394 -0.0083 -0.0059 0.0142 -4.439 -3.137 7.576 -1.584 -1.119 2.703 -1.481 -1.047 2.527 10 H 1 -0.332 -0.5623 0.7573 0.5824 0.5093 0.6335 0.742 -0.6514 -0.1584 -0.1303 -0.1248 0.2551 -5.026 -4.814 9.84 -1.793 -1.718 3.511 -1.676 -1.606 3.282 11 N 14 0.839 0.4791 0.2582 -0.4832 0.874 -0.0517 -0.2504 -0.0814 0.9647 -0.0094 -0.0059 0.0153 -5.042 -3.132 8.174 -1.799 -1.118 2.917 -1.682 -1.045 2.727 12 H 1 0.2354 0.9309 0.2793 0.01 -0.2897 0.9571 0.9719 -0.2225 -0.0775 -0.0942 -0.0818 0.1759 -12.634 -10.973 23.607 -4.508 -3.915 8.424 -4.214 -3.66 7.875 13 C 13 0.2069 0.932 0.2975 0.9784 -0.1981 -0.0598 -0.0032 -0.3034 0.9529 -0.013 -0.0029 0.0159 -6.944 -1.543 8.487 -2.478 -0.551 3.028 -2.316 -0.515 2.831 14 H 1 0.1796 0.9604 -0.2131 0.2148 0.1731 0.9612 0.96 -0.2184 -0.1752 -0.0959 -0.084 0.1799 -12.869 -11.273 24.142 -4.592 -4.022 8.614 -4.293 -3.76 8.053 15 C 13 0.1465 0.9604 -0.2372 0.9619 -0.1942 -0.1925 0.2309 0.1999 0.9522 -0.0133 -0.0029 0.0162 -7.077 -1.557 8.634 -2.525 -0.556 3.081 -2.361 -0.519 2.88 16 H 1 0.1833 0.9802 0.0745 0.0833 -0.091 0.9924 0.9795 -0.1757 -0.0983 -0.0657 -0.0626 0.1283 -11.248 -10.712 21.961 -4.014 -3.822 7.836 -3.752 -3.573 7.325 17 B 11 0.0971 -0.0482 0.9941 0.9849 -0.139 -0.1029 0.1431 0.9891 0.034 -0.0124 -0.0026 0.0149 -6.592 -1.374 7.966 -2.352 -0.49 2.843 -2.199 -0.458 2.657 18 H 1 0.0031 -0.0318 0.9995 -0.0059 0.9995 0.0319 1.0 0.006 -0.0029 -3.0E-4 -3.0E-4 6.0E-4 -0.032 -0.028 0.059 -0.011 -0.01 0.021 -0.011 -0.009 0.02 19 I 127 0.0573 -0.1445 0.9878 -0.0482 0.9879 0.1473 0.9972 0.056 -0.0496 -0.0013 -7.0E-4 0.002 -0.179 -0.095 0.274 -0.064 -0.034 0.098 -0.06 -0.032 0.091 20 C 13 0.2514 0.2108 0.9446 0.0317 0.9737 -0.2257 0.9674 -0.0867 -0.2381 -0.0028 -2.0E-4 0.003 -0.381 -0.025 0.406 -0.136 -0.009 0.145 -0.127 -0.008 0.135 21 C 13 0.0972 -0.088 0.9914 -0.075 0.9926 0.0954 0.9924 0.0836 -0.0898 -0.0039 -5.0E-4 0.0044 -0.523 -0.066 0.59 -0.187 -0.024 0.21 -0.175 -0.022 0.197 22 C 13 -0.0617 -0.0519 0.9967 0.2651 0.9619 0.0665 0.9623 -0.2683 0.0456 -0.0011 -0.001 0.0021 -0.152 -0.132 0.283 -0.054 -0.047 0.101 -0.051 -0.044 0.095 23 C 13 -0.02 0.0605 0.998 0.2096 0.9762 -0.055 0.9776 -0.2081 0.0322 -8.0E-4 -5.0E-4 0.0013 -0.109 -0.062 0.171 -0.039 -0.022 0.061 -0.036 -0.021 0.057 24 C 13 0.0359 0.8137 -0.5802 0.1522 0.5694 0.8079 0.9877 -0.1173 -0.1034 -7.0E-4 -4.0E-4 0.0011 -0.088 -0.06 0.148 -0.032 -0.021 0.053 -0.029 -0.02 0.049 25 C 13 0.1724 -0.0115 0.985 -0.115 0.9929 0.0317 0.9783 0.1187 -0.1698 -0.001 -7.0E-4 0.0017 -0.525 -0.357 0.882 -0.187 -0.127 0.315 -0.175 -0.119 0.294 26 H 1 0.3486 0.2377 0.9066 0.0583 0.9599 -0.2741 0.9355 -0.1485 -0.3207 -0.0041 -5.0E-4 0.0045 -2.169 -0.255 2.424 -0.774 -0.091 0.865 -0.723 -0.085 0.809 27 H 1 0.1948 -0.152 0.969 -0.0354 0.9862 0.1618 0.9802 0.0658 -0.1868 -0.0055 -2.0E-4 0.0058 -2.95 -0.131 3.081 -1.053 -0.047 1.099 -0.984 -0.044 1.028 28 H 1 0.0056 0.0817 0.9966 0.4072 0.9101 -0.0769 0.9133 -0.4062 0.0282 -0.0013 -9.0E-4 0.0022 -0.685 -0.475 1.159 -0.244 -0.169 0.414 -0.228 -0.158 0.387 29 H 1 1.38634549e-01 2.63846577e+00 1.02430851e-01 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 7 7 5 6 6 6 1 1 7 1 7 1 6 1 6 1 5 1 53 6 6 6 6 6 6 1 1 1 1 1 0.000717225 -0.002036160 0.002656261 -0.000321697 -0.001727497 -0.002365165 -0.025823690 0.002662887 -0.004613027 0.126590605 0.045021392 0.022272449 0.013513996 0.016737715 0.017055206 0.017872487 0.012563967 -0.008887559 -0.001998705 0.000188594 -0.000463098 -0.001694695 0.000467204 0.000030842 -0.063076176 -0.036545599 -0.070030858 0.001937404 0.007126206 0.010932474 -0.080636471 -0.038698147 0.042098507 0.004636321 0.009001888 -0.008484653 0.003274730 -0.005503883 -0.011532947 0.000472030 -0.001974186 0.003305931 0.001444367 -0.007993150 0.011687533 0.001198161 -0.001721364 -0.003298319 -0.001960008 0.005607646 -0.000571784 0.001192673 -0.005142025 -0.000105892 -0.002488231 0.000426259 0.000264904 -0.002409938 -0.000609320 0.000042246 0.000093946 0.000420348 -0.001295787 -0.001139461 -0.000941566 0.000004163 0.000175284 0.000836638 -0.000389039 -0.002525885 -0.000525786 0.000531236 0.004932936 -0.001548352 -0.000480703 0.001043472 0.000180022 0.000228655 0.003890174 0.003728927 0.000649160 0.001281696 0.000461664 0.000356965 0.000167462 -0.000265524 0.000225201 -0.000360014 -0.000198799 0.000177099 0.126590605 0.021467043 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7651 0.7590 0.7595 0.7610 0.7603 0.7599 0.7598 0.7602 0.7600 0.7595 0.7588 0.7584 0.7591 0.7592 0.7592 0.7592 0.7588 0.7583 0.7594 0.7588 0.7588 0.7591 0.7590 0.7591 0.7590 0.7589 0.7589 0.7588 0.7588 0.7589 0.7588 0.7589 0.7589 0.7589 0.7588 0.7588 0.7588 0.7588 0.7589 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 open 1 1 1 -992.161846597231 -992.161848955846 -0.000002358614 -992.161849094256 -0.000000138411 -992.161849117172 -0.000000022916 -992.161849123105 -0.000000005933 -992.161849123835 -0.000000000730 -992.161849124241 -0.000000000406 -992.161849124449 -0.000000000208 -992.161849124618 -0.000000000169 -992.161849124758 -0.000000000140 -992.161849124824 -0.000000000066 -992.161849124828 -0.000000000004 -992.161849125 12 0.7588 8.005104644212e+02 -5.131594785471e+03 1.893474863272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620270 LenY= 1572502180 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. 0.7588 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N B C C C H H N H N H C H C H B H I C C C C C C H H H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.01387 -0.01383 0.03209 -0.02264 -0.00073 -0.00026 -0.00016 -0.00019 0.01293 -0.00068 0.01207 -0.00064 0.00922 -0.00272 0.00955 -0.00274 0.03074 -0.00422 -0.00000 0.00053 -0.00043 0.00120 0.00098 0.00184 -0.00039 -0.00003 0.00003 -0.00002 -0.00004 0.00004 -4.48025 -4.46947 46.02850 -25.44956 -0.81670 -0.29075 -0.71038 -0.84293 4.17762 -3.04566 3.89856 -2.86810 10.36497 -12.13756 10.73426 -12.24636 44.08990 -18.84664 -0.00005 0.59745 -0.47786 1.34941 1.09955 2.06664 -0.43479 -0.15484 0.13067 -0.07943 -0.17910 0.16986 -1.59866 -1.59482 16.42411 -9.08104 -0.29142 -0.10375 -0.25348 -0.30078 1.49068 -1.08677 1.39110 -1.02341 3.69848 -4.33098 3.83025 -4.36981 15.73237 -6.72495 -0.00002 0.21319 -0.17051 0.48150 0.39235 0.73743 -0.15514 -0.05525 0.04663 -0.02834 -0.06391 0.06061 -1.49445 -1.49085 15.35346 -8.48906 -0.27242 -0.09698 -0.23696 -0.28117 1.39350 -1.01592 1.30042 -0.95669 3.45738 -4.04865 3.58056 -4.08495 14.70681 -6.28656 -0.00002 0.19929 -0.15940 0.45012 0.36677 0.68936 -0.14503 -0.05165 0.04359 -0.02650 -0.05974 0.05666 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 0.015411 0.001180 -0.016713 0.005000 -0.001251 -0.001224 -0.000734 0.001541 -0.015445 0.000412 -0.012500 -0.000299 -0.007908 -0.007824 -0.010565 0.002799 -0.011492 0.003605 0.001126 0.000658 0.000602 -0.001457 -0.000734 0.003395 0.001924 0.000658 -0.000069 -0.000854 0.001838 0.002378 -0.011728 -0.011789 -0.021347 0.001980 0.000115 -0.000873 0.001288 -0.000768 -0.004202 -0.000463 -0.007831 -0.000002 -0.032901 0.001871 -0.042110 -0.009147 -0.032994 0.005814 -0.000529 -0.000755 -0.001003 -0.002669 0.001883 -0.001242 -0.000822 -0.000389 -0.000551 -0.001681 -0.002327 -0.000483 -0.003683 0.010609 0.038060 -0.006980 0.001136 0.002097 -0.000554 -0.000773 0.019646 0.000051 0.020331 0.000301 0.040810 0.005953 0.052675 0.006349 0.044486 -0.009419 -0.000597 0.000097 0.000401 0.004126 -0.001149 -0.002153 -0.001102 -0.000269 0.000619 0.002534 0.000488 -0.001896 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 -0.010851 -0.004762 -0.056443 0.011334 -0.002317 -0.002934 0.000960 0.001019 -0.033146 -0.000155 -0.029840 -0.000515 -0.072912 -0.009200 -0.068276 -0.009198 -0.065559 0.014195 -0.000115 -0.000920 0.001255 -0.000720 0.001814 -0.003690 0.000484 0.000463 0.000453 0.000317 -0.000832 -0.001843 -0.023668 -0.029291 -0.085322 0.010413 -0.005006 -0.005685 -0.000525 0.000910 -0.046964 0.002719 -0.042792 0.002309 -0.105154 0.002534 -0.103906 0.010279 -0.098564 -0.004317 -0.000063 -0.002795 -0.000825 -0.004231 -0.002164 -0.003545 -0.000575 -0.000884 -0.000884 -0.001246 -0.005106 -0.000667 0.014115 0.010978 0.082274 -0.011915 0.005151 0.006668 -0.001068 0.000538 0.051335 -0.002029 0.048975 -0.002383 0.082585 -0.011059 0.086443 -0.003457 0.083132 0.005989 0.000008 0.001631 -0.001296 0.001913 0.003257 0.002291 -0.000548 0.000005 -0.000399 -0.000299 0.002119 0.000091 0.28 -0.6058 0.7447 0.5812 0.7244 0.3708 0.7641 -0.329 -0.5549 -0.0241 -0.0132 0.0373 -0.928 -0.509 1.438 -0.331 -0.182 0.513 -0.31 -0.17 0.48 1 N 14 0.6866 -0.3039 0.6605 0.3759 0.926 0.0353 -0.6223 0.224 0.75 -0.0249 -0.0133 0.0382 -0.96 -0.513 1.473 -0.343 -0.183 0.526 -0.32 -0.171 0.491 2 N 14 0.4848 -0.5166 0.7058 0.7113 0.7024 0.0255 -0.5089 0.4896 0.708 -0.0808 -0.0755 0.1563 -13.83 -12.929 26.759 -4.935 -4.613 9.548 -4.613 -4.313 8.926 3 B 11 -0.4726 0.5402 0.6963 0.4599 -0.5227 0.7178 0.7517 0.6595 -0.0014 -0.0233 0.0084 0.0149 -3.126 1.123 2.003 -1.115 0.401 0.715 -1.043 0.375 0.668 4 C 13 0.5838 -0.3909 0.7116 0.6577 0.7416 -0.1321 -0.4761 0.5451 0.6901 -0.0058 -0.0029 0.0087 -0.778 -0.384 1.162 -0.278 -0.137 0.415 -0.26 -0.128 0.388 5 C 13 0.4051 -0.588 0.7001 0.7863 0.6148 0.0613 -0.4665 0.5257 0.7114 -0.0068 -0.004 0.0108 -0.911 -0.531 1.443 -0.325 -0.19 0.515 -0.304 -0.177 0.481 6 C 13 0.8287 -0.0827 0.5535 -0.4366 0.5234 0.7317 0.3502 0.8481 -0.3977 -0.0012 -0.001 0.0022 -0.63 -0.536 1.166 -0.225 -0.191 0.416 -0.21 -0.179 0.389 7 H 1 -0.0652 0.7601 -0.6465 -0.4726 0.5471 0.6909 0.8789 0.3505 0.3236 -0.0013 -0.001 0.0023 -0.701 -0.517 1.218 -0.25 -0.185 0.435 -0.234 -0.173 0.406 8 H 1 0.6918 -0.2617 0.673 0.5449 0.8007 -0.2488 -0.4738 0.5388 0.6966 -0.0486 -0.0427 0.0913 -1.874 -1.647 3.521 -0.669 -0.588 1.256 -0.625 -0.549 1.175 9 N 14 -0.5057 0.4872 0.712 0.6034 0.7896 -0.1117 0.6166 -0.3732 0.6932 -0.0033 -3.0E-4 0.0036 -1.744 -0.157 1.9 -0.622 -0.056 0.678 -0.582 -0.052 0.634 10 H 1 0.2874 -0.6683 0.6862 0.8338 0.5271 0.1641 -0.4714 0.525 0.7087 -0.0453 -0.0398 0.0851 -1.747 -1.534 3.281 -0.623 -0.548 1.171 -0.583 -0.512 1.094 11 N 14 -0.5184 0.477 0.7097 0.7084 0.7044 0.0439 0.479 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2.32783 2.34906 2.37373 2.37983 2.38534 2.40074 2.40463 2.41593 2.42035 2.42618 2.44915 2.49745 2.53770 2.54619 2.58179 2.58305 2.60388 2.62525 2.65472 2.68721 2.70199 2.71701 2.72990 2.75812 2.77883 2.78476 2.79986 2.80221 2.80660 2.82282 2.83307 2.88408 2.89027 2.91896 2.91975 2.94095 2.96329 2.96978 2.97412 3.09153 3.10098 3.10508 3.16882 3.18147 3.18719 3.26297 3.27500 3.30696 3.50077 3.52251 3.64250 3.67465 3.69417 18.85101 18.97093 19.36765 56.57217 -14.54439 -14.54394 -14.38532 -14.38397 -10.38476 -10.38006 -10.37925 -10.35823 -10.32554 -10.32059 -10.32011 -10.31505 -10.31434 -10.28856 -10.28802 -6.97160 -6.82865 -6.79714 -4.99412 -4.97893 -4.97863 -2.02813 -2.02327 -2.02310 -2.01015 -2.01014 -1.18071 -1.03965 -0.97162 -0.95662 -0.91532 -0.90017 -0.87055 -0.85563 -0.79054 -0.78383 -0.75632 -0.71181 -0.71081 -0.69025 -0.66302 -0.63896 -0.61941 -0.61571 -0.58936 -0.57740 -0.57458 -0.56514 -0.55904 -0.54716 -0.53629 -0.52325 -0.49708 -0.48637 -0.48224 -0.44497 -0.44429 -0.43369 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1.09013 1.10298 1.10522 1.11958 1.12395 1.13803 1.15965 1.17384 1.20116 1.21279 1.23657 1.24718 1.25422 1.26645 1.27675 1.28640 1.30136 1.32002 1.33345 1.33774 1.34943 1.35682 1.36473 1.38834 1.39522 1.40998 1.42864 1.47149 1.50629 1.51271 1.52842 1.53374 1.54263 1.55697 1.56079 1.60917 1.65859 1.66159 1.69396 1.72048 1.74642 1.75628 1.76045 1.76695 1.78952 1.80184 1.81055 1.82716 1.83492 1.84016 1.84160 1.85330 1.85502 1.86949 1.87538 1.87927 1.90939 1.91854 1.92956 1.93307 1.93713 1.94724 1.97973 1.98359 1.99326 2.00038 2.01067 2.02302 2.03974 2.05243 2.07270 2.07457 2.07752 2.08788 2.10307 2.10777 2.12992 2.18121 2.19937 2.21272 2.22534 2.24406 2.25413 2.27771 2.28021 2.30160 2.32880 2.34937 2.37494 2.38033 2.38562 2.40267 2.40598 2.41779 2.42099 2.42752 2.44997 2.49953 2.53940 2.54817 2.58489 2.58668 2.60399 2.63030 2.65698 2.68730 2.70210 2.71712 2.73167 2.76052 2.78000 2.78667 2.80048 2.80419 2.80808 2.82385 2.83600 2.88455 2.89034 2.92038 2.92583 2.94103 2.96401 2.97104 2.97578 3.09256 3.10134 3.10823 3.16990 3.18222 3.18722 3.26399 3.27506 3.30776 3.50176 3.52441 3.64369 3.67468 3.69463 18.85100 18.97093 19.36765 56.57217 2-A. 1.94735619e+00 2.41058001e+00 -4.79516221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9497 6.1271 -1.2188 7.9703 -147.8720 -112.6200 -121.5806 -3.5336 10.2915 -0.7753 -20.5144 14.7375 5.7769 -3.5336 10.2915 -0.7753 280.1395 46.8079 13.2427 69.9742 30.5434 -1.6441 63.4865 14.2492 -3.9558 -3.6749 -4861.5522 -1500.0411 -1280.8086 -273.7172 187.5265 -180.2784 -59.6029 140.2903 -30.2231 -1091.9283 -941.5240 -483.7194 17.1337 62.5312 -38.7006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -992.1618491 0.758815 0. 0.750052 5.742E-9 1.283E-5 -14.9720078,6.8498084,8.1221995,8.6164002,-2.3753081,-1.7123625 C01 [X(C11H12B2I1N4)] 1.3231451 -2.7542799 0.7044552 -0.000018145 0.000016966 -0.000005244 -0.000015029 0.000017333 -0.000007906 0.000009265 -0.000019260 0.000012747 -0.000010665 0.000041284 0.000013569 -0.000017160 -0.000008845 0.000010769 0.000006595 -0.000001256 -0.000021446 -0.000001744 0.000004395 0.000004031 0.000001972 0.000004058 0.000000375 0.000007259 0.000021109 -0.000000401 -0.000017140 -0.000014780 0.000001759 0.000005107 -0.000037770 0.000011377 0.000002632 0.000002083 -0.000009578 0.000023094 -0.000013617 -0.000007537 -0.000000854 -0.000003912 -0.000000698 0.000015048 -0.000007155 0.000010437 0.000000105 -0.000000383 -0.000003782 -0.000015233 -0.000004793 -0.000001451 0.000007045 -0.000000203 -0.000003747 -0.000004044 -0.000001654 0.000002211 0.000000813 -0.000003711 -0.000022187 0.000030720 0.000028103 0.000002586 0.000000616 -0.000037252 0.000018840 0.000005802 0.000007973 -0.000021507 -0.000005068 0.000014305 0.000000183 0.000004441 -0.000014559 0.000017714 0.000001159 0.000000616 0.000003952 -0.000011795 0.000005843 -0.000001841 -0.000003906 0.000010208 -0.000003434 0.000001418 -0.000001201 0.000001271 -0.000002308 -0.000003924 -0.000001061 336.6709699999999 AuxInfo=1/0/N:22,21,23,20,24,25,19;5,6,13,15,4,17,3,9,11,1,2/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3,4.3,5.3,10.2,11.2/rA:30nN2N2BC3C3C3HHNHNHC3HC3HBHIC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;;s20;s21;s22;s23;s19s20s24;s20;s21;s22;s23;s24;/rC:-2.9596,.9837,-1.7415;-3.7989,.6585,.6964;-3.1132,.2853,-.5038;-2.3782,-1.1095,-.4084;-1.5761,-3.0157,.4347;-1.1189,-2.9013,-.8448;-1.4113,-3.7894,1.1773;-.4717,-3.5485,-1.4275;-2.3485,-1.9022,.6685;-2.838,-1.6165,1.5138;-1.6349,-1.7245,-1.3351;-1.4696,-1.2933,-2.2409;-3.5067,2.1775,-1.7789;-3.3976,2.7351,-2.7291;-4.3523,1.8498,.6766;-4.886,2.1565,1.5968;-4.2712,2.7849,-.5656;-4.7646,3.8922,-.5873;1.9918,-.6906,-1.8809;.958,-.5087,.9824;.2237,.0249,2.0422;-.5428,1.175,1.862;-.5726,1.799,.6169;.1561,1.2798,-.4521;.9144,.1255,-.2596;1.5566,-1.4098,1.126;.2546,-.4681,3.0168;-1.1353,1.5773,2.6852;-1.1946,2.6823,.4595;.0983,1.7574,-1.4308; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 84 C1[X(C11H12B2IN4)] 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 0 336.6709699999999 AuxInfo=1/0/N:22,21,23,20,24,25,19;5,6,13,15,4,17,3,9,11,1,2/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3,4.3,5.3,10.2,11.2/rA:30nN2N2BC3C3C3HHNHNHC3HC3HBHIC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;;s20;s21;s22;s23;s19s20s24;s20;s21;s22;s23;s24;/rC:-2.9596,.9837,-1.7415;-3.7989,.6585,.6964;-3.1132,.2853,-.5038;-2.3782,-1.1095,-.4084;-1.5761,-3.0157,.4347;-1.1189,-2.9013,-.8448;-1.4113,-3.7894,1.1773;-.4717,-3.5485,-1.4275;-2.3485,-1.9022,.6685;-2.838,-1.6165,1.5138;-1.6349,-1.7245,-1.3351;-1.4696,-1.2933,-2.2409;-3.5067,2.1775,-1.7789;-3.3976,2.7351,-2.7291;-4.3523,1.8498,.6766;-4.886,2.1565,1.5968;-4.2712,2.7849,-.5656;-4.7646,3.8922,-.5873;1.9918,-.6906,-1.8809;.958,-.5087,.9824;.2237,.0249,2.0422;-.5428,1.175,1.862;-.5726,1.799,.6169;.1561,1.2798,-.4521;.9144,.1255,-.2596;1.5566,-1.4098,1.126;.2546,-.4681,3.0168;-1.1353,1.5773,2.6852;-1.1946,2.6823,.4595;.0983,1.7574,-1.4308; 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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 127 12 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 5 0 0 0 0 0 0 1 1 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_a_PhI_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 5 5 6 6 9 9 11 13 13 15 15 17 19 20 20 20 21 21 22 22 23 23 24 24 3 13 3 15 4 9 11 6 7 9 8 11 10 27 12 14 17 16 17 18 25 21 25 26 22 27 23 28 24 29 25 30 1.4294 1.3137 1.4317 1.3136 1.5795 1.3375 1.3377 1.3635 1.085 1.3752 1.085 1.3753 1.0177 3.7877 1.0167 1.1072 1.5573 1.1072 1.5569 1.2125 2.1108 1.3954 1.3952 1.0913 1.3938 1.0926 1.393 1.0911 1.3941 1.0918 1.3944 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 2 3 3 9 6 6 7 5 5 8 4 4 4 5 5 10 4 4 6 1 1 14 2 2 16 13 13 15 21 21 25 20 20 22 21 21 23 22 22 24 23 23 25 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 15 2 4 4 9 11 11 7 9 9 8 11 11 5 10 27 10 27 27 6 12 12 14 17 17 16 17 17 15 18 18 25 26 26 22 27 27 23 28 28 24 29 29 25 30 30 20 24 24 115.0764 115.1785 130.5403 115.7005 113.7313 125.6117 128.5161 105.8403 130.6326 106.2554 123.112 130.8392 106.2936 122.8635 110.8215 119.4535 106.8618 129.6904 91.4878 73.1033 110.7848 120.8312 128.2817 116.1696 122.4577 121.3725 116.2152 122.3281 121.4565 114.3857 122.8226 122.7915 119.0676 120.2949 120.6375 120.4434 119.3392 120.2173 119.7975 120.3536 119.8372 120.4924 120.23 119.2461 119.1208 119.8276 121.0152 119.474 119.4428 121.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 9 9 27 27 21 21 1 1 -1 -2 71.4904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 221.304 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 13 13 3 3 15 15 3 3 1 1 2 2 3 3 3 11 11 11 3 3 9 9 7 7 9 9 6 6 6 7 7 7 5 5 8 8 4 4 5 5 10 10 1 1 14 14 2 2 16 16 25 25 26 26 21 21 26 26 20 20 27 27 21 21 28 28 22 22 29 29 23 23 30 30 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 13 13 3 3 15 15 4 4 4 4 9 9 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 9 9 11 11 11 11 21 21 21 21 21 21 17 17 17 17 17 17 17 17 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 4 14 17 1 4 16 17 9 11 9 11 5 10 27 5 10 27 6 12 6 12 8 11 8 11 4 10 27 4 10 27 4 12 4 12 20 22 20 22 20 22 15 18 15 18 13 18 13 18 22 27 22 27 19 24 19 24 23 28 23 28 24 29 24 29 25 30 25 30 19 20 19 20 1.9191 -176.0115 179.9398 -0.2324 -1.9032 176.0599 -179.9136 0.1992 177.4077 -0.2411 -0.8745 -178.5233 -177.4796 0.585 -79.1835 0.6083 178.673 98.9045 177.3329 0.7174 -0.6803 -177.2959 -0.7801 179.9233 179.1864 -0.1102 -0.3111 -178.121 -108.9929 179.6586 1.8487 70.9768 0.4983 176.7956 -178.8682 -2.5709 -67.9564 52.7457 43.0124 163.7145 172.3752 -66.9227 -1.0686 179.085 178.7503 -1.0961 1.0856 -179.0679 -178.7957 1.0507 0.0211 -179.9978 -179.9454 0.0357 -178.8783 0.2471 1.0881 -179.7866 -0.2265 178.5288 179.7926 -1.4522 0.1679 178.1096 -178.5938 -0.6522 0.0947 177.9251 -177.867 -0.0366 178.821 -0.3047 1.0172 -178.1085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00225 0.00403 0.00620 0.00850 0.00992 0.01197 0.01204 0.01416 0.01485 0.01660 0.01706 0.01765 0.01886 0.01950 0.02317 0.02411 0.02528 0.02662 0.02796 0.02883 0.02913 0.03012 0.03115 0.03293 0.03762 0.04181 0.04813 0.05813 0.07005 0.07853 0.08013 0.10129 0.10581 0.10951 0.11209 0.11421 0.11679 0.11900 0.12351 0.13122 0.13316 0.14007 0.15797 0.17058 0.17369 0.17429 0.18277 0.19270 0.20055 0.22048 0.22166 0.22688 0.23692 0.24696 0.26599 0.29226 0.32005 0.32630 0.33083 0.35116 0.36371 0.36499 0.36594 0.36721 0.36956 0.38455 0.38502 0.38626 0.42141 0.42430 0.43616 0.45460 0.46759 0.47289 0.49020 0.49151 0.49929 0.51606 0.53065 0.59872 0.64250 0.74901 18.33278 Angle between quadratic step and forces= 79.72 degrees. 1 2 3 0.00140834 0.00000125 0.00000000 0.00000065 0.00000017 0.00000017 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 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 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 2.70120 2.48258 2.70561 2.48239 2.98490 2.52756 2.52795 2.57664 2.05031 2.59880 2.05039 2.59899 1.92319 7.15779 1.92131 2.09224 2.94296 2.09227 2.94217 2.29129 3.98893 2.63699 2.63651 2.06235 2.63390 2.06467 2.63243 2.06182 2.63439 2.06314 2.63502 2.06082 2.00846 2.01024 2.27836 2.01936 1.98498 2.19234 2.24303 1.84726 2.27997 1.85451 2.14871 2.28357 1.85517 2.14437 1.93420 2.08486 1.86509 2.26353 1.59676 1.27589 1.93356 2.10890 2.23894 2.02754 2.13729 2.11835 2.02834 2.13503 2.11982 1.99641 2.14366 2.14312 2.07812 2.09954 2.10552 2.10213 2.08286 2.09819 2.09086 2.10057 2.09155 2.10299 2.09841 2.08124 2.07905 2.09139 2.11211 2.08522 2.08467 2.11320 1.24774 3.86248 0.03349 -3.07198 3.14054 -0.00406 -0.03322 3.07282 -3.14008 0.00348 3.09635 -0.00421 -0.01526 -3.11582 -3.09760 0.01021 -1.38201 0.01062 3.11843 1.72621 3.09504 0.01252 -0.01187 -3.09440 -0.01361 3.14025 3.12739 -0.00192 -0.00543 -3.10880 -1.90228 3.13563 0.03227 1.23878 0.00870 3.08567 -3.12184 -0.04487 -1.18606 0.92059 0.75071 2.85736 3.00851 -1.16802 -0.01865 3.12562 3.11978 -0.01913 0.01895 -3.12532 -3.12057 0.01834 0.00037 -3.14155 -3.14064 0.00062 -3.12202 0.00431 0.01899 -3.13787 -0.00395 3.11591 3.13797 -0.02535 0.00293 3.10860 -3.11705 -0.01138 0.00165 3.10538 -3.10437 -0.00064 3.12101 -0.00532 0.01775 -3.10858 0.00000 -0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00007 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00003 -0.00002 -0.00009 0.00001 0.00004 0.00004 -0.00000 0.00003 0.00000 -0.00005 -0.00001 0.00603 0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00003 0.00002 -0.00003 -0.00007 0.00011 0.00014 -0.00008 -0.00004 0.00004 0.00000 -0.00004 0.00008 -0.00003 -0.00005 0.00001 0.00015 -0.00187 -0.00013 -0.00038 0.00263 0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00007 -0.00008 0.00001 0.00008 -0.00009 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00006 -0.00076 0.00016 -0.00003 0.00001 -0.00004 -0.00023 -0.00004 -0.00001 0.00017 0.00095 0.00052 0.00080 0.00036 -0.00046 0.00044 -0.00169 -0.00011 0.00079 -0.00134 0.00037 0.00035 0.00000 -0.00002 -0.00008 0.00003 -0.00027 -0.00016 0.00017 -0.00086 0.00235 -0.00000 -0.00103 0.00217 0.00010 0.00013 0.00020 0.00023 0.00053 0.00064 0.00035 0.00046 0.00031 0.00042 0.00001 -0.00013 -0.00005 -0.00019 -0.00008 0.00006 0.00011 0.00025 0.00021 -0.00014 0.00011 -0.00024 0.00018 -0.00002 0.00028 0.00008 -0.00028 -0.00014 0.00008 0.00022 0.00015 0.00011 0.00001 -0.00003 0.00004 -0.00015 0.00008 -0.00011 -0.00030 -0.00011 -0.00010 0.00009 0.00004 -0.00005 -0.00003 -0.00002 -0.00009 0.00001 0.00004 0.00004 -0.00000 0.00003 0.00000 -0.00005 -0.00001 0.00603 0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00003 0.00002 -0.00003 -0.00007 0.00011 0.00014 -0.00008 -0.00004 0.00004 0.00000 -0.00004 0.00008 -0.00003 -0.00005 0.00001 0.00015 -0.00187 -0.00013 -0.00038 0.00263 0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00007 -0.00008 0.00001 0.00008 -0.00009 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00006 -0.00076 0.00016 -0.00003 0.00001 -0.00004 -0.00023 -0.00004 -0.00001 0.00017 0.00095 0.00052 0.00080 0.00036 -0.00046 0.00044 -0.00169 -0.00011 0.00079 -0.00134 0.00037 0.00035 0.00000 -0.00002 -0.00008 0.00003 -0.00027 -0.00016 0.00017 -0.00086 0.00235 -0.00000 -0.00103 0.00217 0.00010 0.00013 0.00020 0.00023 0.00053 0.00064 0.00035 0.00046 0.00031 0.00042 0.00001 -0.00013 -0.00005 -0.00019 -0.00008 0.00006 0.00011 0.00025 0.00021 -0.00014 0.00011 -0.00024 0.00018 -0.00002 0.00028 0.00008 -0.00028 -0.00014 0.00008 0.00022 0.00015 0.00011 0.00001 -0.00003 0.00004 -0.00015 0.00008 -0.00011 -0.00030 -0.00011 -0.00010 0.00009 2.70124 2.48253 2.70558 2.48237 2.98481 2.52758 2.52799 2.57668 2.05031 2.59883 2.05039 2.59894 1.92318 7.16382 1.92135 2.09224 2.94299 2.09226 2.94218 2.29128 3.98894 2.63701 2.63648 2.06235 2.63387 2.06465 2.63246 2.06184 2.63437 2.06314 2.63503 2.06082 2.00849 2.01027 2.27832 2.01928 1.98510 2.19248 2.24294 1.84722 2.28001 1.85451 2.14867 2.28365 1.85515 2.14432 1.93421 2.08501 1.86322 2.26339 1.59638 1.27852 1.93362 2.10888 2.23890 2.02756 2.13727 2.11836 2.02834 2.13502 2.11983 1.99641 2.14362 2.14315 2.07809 2.09952 2.10557 2.10214 2.08293 2.09811 2.09087 2.10065 2.09147 2.10298 2.09839 2.08126 2.07903 2.09138 2.11213 2.08520 2.08464 2.11324 1.24769 3.86172 0.03366 -3.07201 3.14056 -0.00410 -0.03345 3.07278 -3.14009 0.00365 3.09730 -0.00369 -0.01447 -3.11546 -3.09806 0.01065 -1.38370 0.01051 3.11923 1.72487 3.09542 0.01287 -0.01187 -3.09442 -0.01370 3.14028 3.12712 -0.00209 -0.00526 -3.10965 -1.89994 3.13563 0.03123 1.24095 0.00880 3.08580 -3.12164 -0.04464 -1.18553 0.92123 0.75106 2.85781 3.00883 -1.16760 -0.01864 3.12550 3.11973 -0.01932 0.01887 -3.12527 -3.12046 0.01858 0.00058 3.14149 -3.14053 0.00038 -3.12184 0.00430 0.01927 -3.13778 -0.00423 3.11577 3.13805 -0.02513 0.00308 3.10871 -3.11704 -0.01141 0.00169 3.10523 -3.10429 -0.00075 3.12071 -0.00543 0.01765 -3.10849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.006418 0.001409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.140648e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 324 A 324 576 343 71 70 1445.4754471797 30 30 30 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 -0.0278385262 0.000000 2.598762 0.000000 1.429414 1.431745 0.000000 2.548814 2.522917 1.579541 0.000000 4.758670 4.302300 3.760389 2.233358 0.000000 4.391499 4.714909 3.774700 2.233116 1.363498 0.000000 5.805033 5.071075 4.725013 3.260532 1.084978 2.227789 0.000000 5.179603 5.768918 4.746471 3.259112 2.229640 1.085020 2.779601 0.000000 3.809153 2.943110 2.596981 1.337528 1.375226 2.190922 2.167628 3.259734 0.000000 4.168054 2.601438 2.786290 2.040434 2.171319 3.188851 2.621027 4.240639 1.017707 0.000000 3.042074 3.806464 2.629859 1.337733 2.191549 1.375326 3.259748 2.165249 2.134313 3.094417 0.000000 2.766608 4.226507 2.865540 2.053620 3.183836 2.158196 4.232959 2.596737 3.099648 4.009328 1.016713 0.000000 1.313727 2.918840 2.315356 3.735749 5.966264 5.689290 6.980883 6.490049 4.896393 5.067866 4.350403 4.050862 0.000000 2.057831 4.025850 3.321789 4.604948 6.811690 6.364889 7.859627 7.052477 5.843681 6.103441 4.993810 4.492571 1.107167 0.000000 2.921749 1.313624 2.318580 3.719062 5.607029 5.944906 6.379640 6.973295 4.253517 3.874182 4.920012 5.167236 2.617546 3.646089 0.000000 4.028764 2.058258 3.325134 4.580068 6.249671 6.762708 6.899499 7.821740 4.875855 4.293866 5.850515 6.188807 3.646678 4.611296 1.107183 0.000000 2.519368 2.517352 2.755414 4.332922 6.473874 6.507487 7.378157 7.435714 5.214242 5.074484 5.279835 5.223686 1.557349 2.333760 1.556928 2.334313 0.000000 3.612460 3.610697 3.967816 5.544739 7.676638 7.714237 8.565343 8.631255 6.402327 6.202644 6.473176 6.362476 2.437734 2.791997 2.436998 2.792445 1.212501 0.000000 5.228692 6.480390 5.376835 4.630417 4.847474 3.954469 5.525982 3.800261 5.177414 5.975638 3.810521 3.531876 6.202372 6.442063 7.296682 8.216149 7.282426 8.265873 0.000000 4.999424 4.906372 4.406117 3.664090 3.606495 3.657490 4.051501 4.134270 3.601834 3.989884 3.684072 4.110761 5.896862 6.577861 5.818488 6.452381 6.370862 7.387814 3.049638 0.000000 5.036780 4.288815 4.205316 3.749965 3.881824 4.324402 4.239075 5.029094 3.495232 3.513841 4.233367 4.790615 5.757580 6.574538 5.112192 5.554367 5.884041 6.837650 4.362270 1.395437 0.000000 4.343142 3.496794 3.604901 3.707072 4.546080 4.926988 5.086039 5.756492 3.762156 3.630631 4.452147 4.877016 4.800561 5.626934 4.046317 4.460613 4.731366 5.586235 4.890222 2.420927 1.393797 0.000000 3.453258 3.422908 3.162586 3.573646 4.921542 4.952600 5.678655 5.725839 4.105501 4.195486 4.165846 4.305124 3.806834 4.478086 3.780525 4.437767 4.006254 4.837868 4.360421 2.793100 2.410989 1.393020 0.000000 3.384972 4.165022 3.417619 3.483298 4.715740 4.388828 5.550506 4.965644 4.201627 4.606295 3.607411 3.530363 3.997755 4.464476 4.682350 5.512693 4.677501 5.572839 3.048548 2.428848 2.793041 2.419646 1.394059 0.000000 4.235598 4.838717 4.038149 3.519729 4.068381 3.693082 4.774919 4.096783 3.952103 4.501074 3.328424 3.409107 5.105315 5.612612 5.620226 6.419932 5.835716 6.822467 2.110850 1.395182 2.405314 2.779550 2.404099 1.394390 0.000000 5.860674 5.757134 5.228484 4.234079 3.587570 3.642440 3.804427 3.899801 3.962525 4.416528 4.042526 4.528503 6.851536 7.522368 6.763287 7.378895 7.376996 8.426430 3.122168 1.091346 2.162115 3.410367 3.884446 3.418426 2.165513 0.000000 5.922851 4.804666 4.929933 4.367493 4.063090 4.766425 4.146010 5.455977 3.787739 3.625178 4.907935 5.594351 6.644146 7.524272 5.663306 5.944028 6.625600 7.562727 5.201380 2.152913 1.092576 2.160837 3.403421 3.885609 3.394404 2.481328 0.000000 4.824502 3.448783 3.968686 4.281809 5.133680 5.702547 5.581288 6.605150 4.200650 3.804165 5.226315 5.711226 5.090288 5.981058 3.802332 3.948144 4.675418 5.407376 5.980893 3.410654 2.161032 1.091070 2.154840 3.405682 3.870421 4.312811 2.495141 0.000000 3.293200 3.306700 3.217826 4.065959 5.710831 5.734459 6.514958 6.550264 4.732085 4.721454 4.778575 4.813863 3.257420 3.876019 3.272799 3.898260 3.244491 3.912116 5.196844 3.884497 3.402692 2.159601 1.091767 2.150006 3.391446 4.975818 4.308726 2.485568 0.000000 3.169566 4.573945 3.652428 3.923955 5.391296 4.850652 6.312499 5.336379 4.877117 5.354967 3.890621 3.524380 3.646016 3.855241 4.925166 5.845445 4.571281 5.377446 3.127381 3.420151 3.883198 3.404836 2.155232 1.090540 2.168102 4.323747 4.975754 4.300615 2.469890 0.000000 C11H12B2IN4(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 0 336.6709699999999 AuxInfo=1/0/N:22,21,23,20,24,25,19;5,6,13,15,4,17,3,9,11,1,2/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3,4.3,5.3,10.2,11.2/rA:30nN2N2BC3C3C3HHNHNHC3HC3HBHIC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;;s20;s21;s22;s23;s19s20s24;s20;s21;s22;s23;s24;/rC:-2.2285,-.8305,1.6471;-3.5241,.474,-.1895;-2.4581,.2497,.7396;-1.3436,1.3687,.7106;-.1931,3.1819,.0969;.5211,2.5443,1.0677;.022,4.0891,-.4579;1.4815,2.7815,1.5135;-1.3328,2.4365,-.0948;-2.0973,2.5753,-.752;-.2159,1.44,1.4266;.0272,.7089,2.0901;-3.1203,-1.7942,1.6027;-2.9593,-2.6409,2.2977;-4.4254,-.4799,-.2469;-5.257,-.3247,-.9612;-4.341,-1.7593,.6363;-5.1591,-2.6524,.5783;2.8422,-.5859,.3951;1.0841,.4446,-1.8736;-.0432,.4889,-2.6949;-1.0795,-.4269,-2.5218;-.9876,-1.3961,-1.5255;.1321,-1.4552,-.6972;1.1591,-.5294,-.8775;1.8937,1.1634,-2.0107;-.1066,1.2498,-3.4764;-1.9709,-.376,-3.149;-1.8085,-2.0975,-1.3635;.1778,-2.1967,.1012; 0.4951541 0.2013546 0.1904964 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= 342 342 342 342 342 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -992.161849124818 -992.161849125 1 0.7588 8.005104637253e+02 -5.131594788288e+03 1.893474866785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620270 LenY= 1572502180 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. 0.7588 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9018 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.84D-14 1.08D-09 XBig12= 2.40D+02 5.66D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.84D-14 1.08D-09 XBig12= 2.56D+01 1.09D+00. 90 vectors produced by pass 2 Test12= 3.84D-14 1.08D-09 XBig12= 9.27D-01 2.32D-01. 90 vectors produced by pass 3 Test12= 3.84D-14 1.08D-09 XBig12= 2.93D-02 3.83D-02. 90 vectors produced by pass 4 Test12= 3.84D-14 1.08D-09 XBig12= 4.03D-04 3.43D-03. 90 vectors produced by pass 5 Test12= 3.84D-14 1.08D-09 XBig12= 5.02D-06 2.09D-04. 90 vectors produced by pass 6 Test12= 3.84D-14 1.08D-09 XBig12= 4.63D-08 2.47D-05. 75 vectors produced by pass 7 Test12= 3.84D-14 1.08D-09 XBig12= 4.55D-10 1.86D-06. 20 vectors produced by pass 8 Test12= 3.84D-14 1.08D-09 XBig12= 4.18D-12 2.14D-07. 3 vectors produced by pass 9 Test12= 3.84D-14 1.08D-09 XBig12= 4.28D-14 2.37D-08. 3 vectors produced by pass 10 Test12= 3.84D-14 1.08D-09 XBig12= 5.36D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 731 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.211 51.621 187.534 33.558 -28.077 153.743 244.036 44.996 217.485 46.090 -38.836 191.874 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 N N B C C C H H N H N H C H C H B H I C C C C C C H H H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.01387 -0.01383 0.03209 -0.02264 -0.00073 -0.00026 -0.00016 -0.00019 0.01293 -0.00068 0.01207 -0.00064 0.00922 -0.00272 0.00955 -0.00274 0.03074 -0.00422 -0.00000 0.00053 -0.00043 0.00120 0.00098 0.00184 -0.00039 -0.00003 0.00003 -0.00002 -0.00004 0.00004 -4.48023 -4.46948 46.02850 -25.44957 -0.81660 -0.29084 -0.71040 -0.84290 4.17761 -3.04566 3.89858 -2.86811 10.36493 -12.13755 10.73430 -12.24637 44.08990 -18.84664 -0.00005 0.59745 -0.47785 1.34941 1.09956 2.06663 -0.43479 -0.15484 0.13067 -0.07943 -0.17910 0.16986 -1.59866 -1.59482 16.42411 -9.08104 -0.29138 -0.10378 -0.25349 -0.30077 1.49067 -1.08677 1.39111 -1.02341 3.69846 -4.33098 3.83026 -4.36981 15.73237 -6.72495 -0.00002 0.21318 -0.17051 0.48150 0.39235 0.73743 -0.15515 -0.05525 0.04662 -0.02834 -0.06391 0.06061 -1.49444 -1.49086 15.35346 -8.48906 -0.27239 -0.09701 -0.23697 -0.28116 1.39350 -1.01592 1.30043 -0.95670 3.45737 -4.04865 3.58058 -4.08495 14.70681 -6.28656 -0.00002 0.19929 -0.15939 0.45011 0.36677 0.68935 -0.14503 -0.05165 0.04359 -0.02650 -0.05974 0.05666 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 0.015411 0.001180 -0.016713 0.005000 -0.001251 -0.001224 -0.000734 0.001541 -0.015445 0.000412 -0.012500 -0.000299 -0.007908 -0.007824 -0.010565 0.002799 -0.011492 0.003605 0.001126 0.000658 0.000602 -0.001457 -0.000734 0.003395 0.001924 0.000658 -0.000069 -0.000854 0.001838 0.002378 -0.011728 -0.011789 -0.021347 0.001980 0.000115 -0.000873 0.001288 -0.000768 -0.004202 -0.000463 -0.007831 -0.000002 -0.032901 0.001871 -0.042110 -0.009147 -0.032994 0.005814 -0.000529 -0.000755 -0.001003 -0.002669 0.001883 -0.001242 -0.000822 -0.000389 -0.000551 -0.001681 -0.002327 -0.000483 -0.003683 0.010609 0.038060 -0.006980 0.001136 0.002097 -0.000554 -0.000773 0.019647 0.000051 0.020331 0.000301 0.040810 0.005953 0.052675 0.006349 0.044486 -0.009419 -0.000597 0.000097 0.000401 0.004126 -0.001149 -0.002153 -0.001102 -0.000269 0.000619 0.002534 0.000488 -0.001896 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 -0.010851 -0.004761 -0.056443 0.011334 -0.002317 -0.002934 0.000960 0.001019 -0.033146 -0.000155 -0.029840 -0.000515 -0.072912 -0.009200 -0.068276 -0.009198 -0.065559 0.014195 -0.000115 -0.000920 0.001255 -0.000720 0.001814 -0.003690 0.000484 0.000463 0.000453 0.000317 -0.000832 -0.001843 -0.023668 -0.029291 -0.085322 0.010413 -0.005006 -0.005685 -0.000525 0.000910 -0.046964 0.002719 -0.042792 0.002309 -0.105154 0.002534 -0.103906 0.010279 -0.098564 -0.004317 -0.000063 -0.002795 -0.000825 -0.004231 -0.002164 -0.003545 -0.000575 -0.000884 -0.000884 -0.001246 -0.005106 -0.000667 0.014115 0.010977 0.082274 -0.011915 0.005151 0.006668 -0.001068 0.000538 0.051335 -0.002029 0.048975 -0.002383 0.082585 -0.011059 0.086443 -0.003457 0.083132 0.005989 0.000008 0.001631 -0.001296 0.001913 0.003257 0.002291 -0.000548 0.000005 -0.000399 -0.000299 0.002119 0.000091 0.28 -0.6058 0.7447 0.5812 0.7244 0.3708 0.7641 -0.329 -0.5549 -0.0241 -0.0132 0.0373 -0.928 -0.509 1.438 -0.331 -0.182 0.513 -0.31 -0.17 0.48 1 N 14 0.6866 -0.3039 0.6605 0.3759 0.926 0.0353 -0.6223 0.224 0.75 -0.0249 -0.0133 0.0382 -0.96 -0.513 1.473 -0.343 -0.183 0.526 -0.32 -0.171 0.491 2 N 14 0.4848 -0.5166 0.7058 0.7113 0.7024 0.0255 -0.5089 0.4896 0.708 -0.0808 -0.0755 0.1563 -13.83 -12.929 26.759 -4.935 -4.613 9.548 -4.613 -4.313 8.926 3 B 11 -0.4726 0.5402 0.6963 0.4599 -0.5227 0.7178 0.7517 0.6595 -0.0014 -0.0233 0.0084 0.0149 -3.126 1.123 2.003 -1.115 0.401 0.715 -1.043 0.375 0.668 4 C 13 0.5838 -0.3909 0.7116 0.6577 0.7416 -0.1321 -0.4761 0.5451 0.6901 -0.0058 -0.0029 0.0087 -0.778 -0.384 1.162 -0.278 -0.137 0.415 -0.26 -0.128 0.388 5 C 13 0.4051 -0.588 0.7001 0.7863 0.6148 0.0613 -0.4665 0.5257 0.7114 -0.0068 -0.004 0.0108 -0.911 -0.531 1.443 -0.325 -0.19 0.515 -0.304 -0.177 0.481 6 C 13 0.8287 -0.0827 0.5535 -0.4366 0.5234 0.7317 0.3502 0.8481 -0.3977 -0.0012 -0.001 0.0022 -0.63 -0.536 1.166 -0.225 -0.191 0.416 -0.21 -0.179 0.389 7 H 1 -0.0652 0.7601 -0.6465 -0.4726 0.5471 0.6909 0.8789 0.3505 0.3236 -0.0013 -0.001 0.0023 -0.701 -0.517 1.218 -0.25 -0.185 0.435 -0.234 -0.173 0.406 8 H 1 0.6918 -0.2617 0.673 0.5449 0.8007 -0.2488 -0.4738 0.5388 0.6966 -0.0486 -0.0427 0.0913 -1.874 -1.647 3.521 -0.669 -0.588 1.256 -0.625 -0.549 1.175 9 N 14 -0.5057 0.4872 0.712 0.6034 0.7896 -0.1117 0.6166 -0.3732 0.6932 -0.0033 -3.0E-4 0.0036 -1.744 -0.157 1.9 -0.622 -0.056 0.678 -0.582 -0.052 0.634 10 H 1 0.2874 -0.6683 0.6862 0.8338 0.5271 0.1641 -0.4714 0.525 0.7087 -0.0453 -0.0398 0.0851 -1.747 -1.534 3.281 -0.623 -0.548 1.171 -0.583 -0.512 1.094 11 N 14 -0.5184 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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) 0 2-A -992.1618491 0.758815 0. 0.750052 1.416E-9 1.283E-5 0.2271373 0.2438881 -991.917961 -991.9170168 -991.9840064 -14.9720078,6.8498063,8.1222015,8.6164084,-2.3753092,-1.712363 C01 [X(C11H12B2I1N4)] 1.323145 -2.7542799 0.7044553 -0.5762326 0.1460497 0.0524696 0.2630367 -0.6556086 -0.1898454 -0.1422877 0.1907805 -0.4701277 -0.6025181 0.270262 -0.0572342 0.0687168 -0.6913988 0.247268 0.0902375 -0.0977213 -0.4152655 0.4546158 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7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C11H12B2IN4)] 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 0 336.6709699999999 AuxInfo=1/0/N:22,21,23,20,24,25,19;5,6,13,15,4,17,3,9,11,1,2/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3,4.3,5.3,10.2,11.2/rA:30nN2N2BC3C3C3HHNHNHC3HC3HBHIC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;;s20;s21;s22;s23;s19s20s24;s20;s21;s22;s23;s24;/rC:-2.9596,.9837,-1.7415;-3.7989,.6585,.6964;-3.1132,.2853,-.5038;-2.3782,-1.1095,-.4084;-1.5761,-3.0157,.4347;-1.1189,-2.9013,-.8448;-1.4113,-3.7894,1.1773;-.4717,-3.5485,-1.4275;-2.3485,-1.9022,.6685;-2.838,-1.6165,1.5138;-1.6349,-1.7245,-1.3351;-1.4696,-1.2933,-2.2409;-3.5067,2.1775,-1.7789;-3.3976,2.7351,-2.7291;-4.3523,1.8498,.6766;-4.886,2.1565,1.5968;-4.2712,2.7849,-.5656;-4.7646,3.8922,-.5873;1.9918,-.6906,-1.8809;.958,-.5087,.9824;.2237,.0249,2.0422;-.5428,1.175,1.862;-.5726,1.799,.6169;.1561,1.2798,-.4521;.9144,.1255,-.2596;1.5566,-1.4098,1.126;.2546,-.4681,3.0168;-1.1353,1.5773,2.6852;-1.1946,2.6823,.4595;.0983,1.7574,-1.4308; chk=15_a_PhI_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 127 12 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 5 0 0 0 0 0 0 1 1 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_a_PhI_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 851 A 745 A 745 1180 851 71 70 1445.4754471797 30 30 30 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 -0.0278385262 0.000000 2.598762 0.000000 1.429414 1.431745 0.000000 2.548814 2.522917 1.579541 0.000000 4.758670 4.302300 3.760389 2.233358 0.000000 4.391499 4.714909 3.774700 2.233116 1.363498 0.000000 5.805033 5.071075 4.725013 3.260532 1.084978 2.227789 0.000000 5.179603 5.768918 4.746471 3.259112 2.229640 1.085020 2.779601 0.000000 3.809153 2.943110 2.596981 1.337528 1.375226 2.190922 2.167628 3.259734 0.000000 4.168054 2.601438 2.786290 2.040434 2.171319 3.188851 2.621027 4.240639 1.017707 0.000000 3.042074 3.806464 2.629859 1.337733 2.191549 1.375326 3.259748 2.165249 2.134313 3.094417 0.000000 2.766608 4.226507 2.865540 2.053620 3.183836 2.158196 4.232959 2.596737 3.099648 4.009328 1.016713 0.000000 1.313727 2.918840 2.315356 3.735749 5.966264 5.689290 6.980883 6.490049 4.896393 5.067866 4.350403 4.050862 0.000000 2.057831 4.025850 3.321789 4.604948 6.811690 6.364889 7.859627 7.052477 5.843681 6.103441 4.993810 4.492571 1.107167 0.000000 2.921749 1.313624 2.318580 3.719062 5.607029 5.944906 6.379640 6.973295 4.253517 3.874182 4.920012 5.167236 2.617546 3.646089 0.000000 4.028764 2.058258 3.325134 4.580068 6.249671 6.762708 6.899499 7.821740 4.875855 4.293866 5.850515 6.188807 3.646678 4.611296 1.107183 0.000000 2.519368 2.517352 2.755414 4.332922 6.473874 6.507487 7.378157 7.435714 5.214242 5.074484 5.279835 5.223686 1.557349 2.333760 1.556928 2.334313 0.000000 3.612460 3.610697 3.967816 5.544739 7.676638 7.714237 8.565343 8.631255 6.402327 6.202644 6.473176 6.362476 2.437734 2.791997 2.436998 2.792445 1.212501 0.000000 5.228692 6.480390 5.376835 4.630417 4.847474 3.954469 5.525982 3.800261 5.177414 5.975638 3.810521 3.531876 6.202372 6.442063 7.296682 8.216149 7.282426 8.265873 0.000000 4.999424 4.906372 4.406117 3.664090 3.606495 3.657490 4.051501 4.134270 3.601834 3.989884 3.684072 4.110761 5.896862 6.577861 5.818488 6.452381 6.370862 7.387814 3.049638 0.000000 5.036780 4.288815 4.205316 3.749965 3.881824 4.324402 4.239075 5.029094 3.495232 3.513841 4.233367 4.790615 5.757580 6.574538 5.112192 5.554367 5.884041 6.837650 4.362270 1.395437 0.000000 4.343142 3.496794 3.604901 3.707072 4.546080 4.926988 5.086039 5.756492 3.762156 3.630631 4.452147 4.877016 4.800561 5.626934 4.046317 4.460613 4.731366 5.586235 4.890222 2.420927 1.393797 0.000000 3.453258 3.422908 3.162586 3.573646 4.921542 4.952600 5.678655 5.725839 4.105501 4.195486 4.165846 4.305124 3.806834 4.478086 3.780525 4.437767 4.006254 4.837868 4.360421 2.793100 2.410989 1.393020 0.000000 3.384972 4.165022 3.417619 3.483298 4.715740 4.388828 5.550506 4.965644 4.201627 4.606295 3.607411 3.530363 3.997755 4.464476 4.682350 5.512693 4.677501 5.572839 3.048548 2.428848 2.793041 2.419646 1.394059 0.000000 4.235598 4.838717 4.038149 3.519729 4.068381 3.693082 4.774919 4.096783 3.952103 4.501074 3.328424 3.409107 5.105315 5.612612 5.620226 6.419932 5.835716 6.822467 2.110850 1.395182 2.405314 2.779550 2.404099 1.394390 0.000000 5.860674 5.757134 5.228484 4.234079 3.587570 3.642440 3.804427 3.899801 3.962525 4.416528 4.042526 4.528503 6.851536 7.522368 6.763287 7.378895 7.376996 8.426430 3.122168 1.091346 2.162115 3.410367 3.884446 3.418426 2.165513 0.000000 5.922851 4.804666 4.929933 4.367493 4.063090 4.766425 4.146010 5.455977 3.787739 3.625178 4.907935 5.594351 6.644146 7.524272 5.663306 5.944028 6.625600 7.562727 5.201380 2.152913 1.092576 2.160837 3.403421 3.885609 3.394404 2.481328 0.000000 4.824502 3.448783 3.968686 4.281809 5.133680 5.702547 5.581288 6.605150 4.200650 3.804165 5.226315 5.711226 5.090288 5.981058 3.802332 3.948144 4.675418 5.407376 5.980893 3.410654 2.161032 1.091070 2.154840 3.405682 3.870421 4.312811 2.495141 0.000000 3.293200 3.306700 3.217826 4.065959 5.710831 5.734459 6.514958 6.550264 4.732085 4.721454 4.778575 4.813863 3.257420 3.876019 3.272799 3.898260 3.244491 3.912116 5.196844 3.884497 3.402692 2.159601 1.091767 2.150006 3.391446 4.975818 4.308726 2.485568 0.000000 3.169566 4.573945 3.652428 3.923955 5.391296 4.850652 6.312499 5.336379 4.877117 5.354967 3.890621 3.524380 3.646016 3.855241 4.925166 5.845445 4.571281 5.377446 3.127381 3.420151 3.883198 3.404836 2.155232 1.090540 2.168102 4.323747 4.975754 4.300615 2.469890 0.000000 C11H12B2IN4(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 0 336.6709699999999 AuxInfo=1/0/N:22,21,23,20,24,25,19;5,6,13,15,4,17,3,9,11,1,2/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.3,4.3,5.3,10.2,11.2/rA:30nN2N2BC3C3C3HHNHNHC3HC3HBHIC3C3C3C3C3C3HHHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;;s20;s21;s22;s23;s19s20s24;s20;s21;s22;s23;s24;/rC:-2.2285,-.8305,1.6471;-3.5241,.474,-.1895;-2.4581,.2497,.7396;-1.3436,1.3687,.7106;-.1931,3.1819,.0969;.5211,2.5443,1.0677;.022,4.0891,-.4579;1.4815,2.7815,1.5135;-1.3328,2.4365,-.0948;-2.0973,2.5753,-.752;-.2159,1.44,1.4266;.0272,.7089,2.0901;-3.1203,-1.7942,1.6027;-2.9593,-2.6409,2.2977;-4.4254,-.4799,-.2469;-5.257,-.3247,-.9612;-4.341,-1.7593,.6363;-5.1591,-2.6524,.5783;2.8422,-.5859,.3951;1.0841,.4446,-1.8736;-.0432,.4889,-2.6949;-1.0795,-.4269,-2.5218;-.9876,-1.3961,-1.5255;.1321,-1.4552,-.6972;1.1591,-.5294,-.8775;1.8937,1.1634,-2.0107;-.1066,1.2498,-3.4764;-1.9709,-.376,-3.149;-1.8085,-2.0975,-1.3635;.1778,-2.1967,.1012; 0.4951541 0.2013546 0.1904964 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= 841 841 841 841 841 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -992.550073122923 -992.729788572675 -0.179715449752 -992.915980092439 -0.186191519764 -992.916318674102 -0.000338581664 -992.916398298735 -0.000079624633 -992.916418289557 -0.000019990822 -992.916419980852 -0.000001691295 -992.916420493558 -0.000000512706 -992.916420684531 -0.000000190973 -992.916420769857 -0.000000085325 -992.916420804362 -0.000000034505 -992.916420811137 -0.000000006775 -992.916420812441 -0.000000001305 -992.916420812778 -0.000000000337 -992.916420812926 -0.000000000148 -992.916420812996 -0.000000000070 -992.916420813 16 0.7589 8.049438545679e+02 -5.137469011119e+03 1.894161127085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571397474 LenY= 1570672422 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. 0.7589 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 N N B C C C H H N H N H C H C H B H I C C C C C C H H H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.00861 -0.00867 0.00768 -0.01554 -0.00122 -0.00100 -0.00017 -0.00020 0.00550 -0.00066 0.00510 -0.00062 -0.00568 -0.00268 -0.00563 -0.00270 0.00471 -0.00460 -0.00000 0.00020 -0.00020 0.00063 0.00042 0.00120 -0.00022 -0.00004 0.00003 -0.00002 -0.00006 0.00003 -2.78073 -2.80117 11.00893 -17.47402 -1.37132 -1.12062 -0.75980 -0.90675 1.77635 -2.95449 1.64881 -2.78041 -6.38913 -11.97431 -6.33265 -12.06481 6.75729 -20.55513 -0.00017 0.22271 -0.22392 0.70694 0.46657 1.34506 -0.24457 -0.16537 0.14158 -0.09769 -0.28891 0.15197 -0.99223 -0.99953 3.92826 -6.23516 -0.48932 -0.39987 -0.27111 -0.32355 0.63385 -1.05423 0.58834 -0.99212 -2.27980 -4.27273 -2.25965 -4.30502 2.41117 -7.33458 -0.00006 0.07947 -0.07990 0.25226 0.16649 0.47995 -0.08727 -0.05901 0.05052 -0.03486 -0.10309 0.05423 -0.92755 -0.93437 3.67219 -5.82870 -0.45742 -0.37380 -0.25344 -0.30246 0.59253 -0.98551 0.54998 -0.92744 -2.13118 -3.99420 -2.11234 -4.02439 2.25399 -6.85645 -0.00006 0.07429 -0.07469 0.23581 0.15563 0.44866 -0.08158 -0.05516 0.04722 -0.03259 -0.09637 0.05069 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 0.014761 0.000610 -0.017431 0.005385 -0.001240 -0.001340 -0.000758 0.001504 -0.015867 0.000384 -0.012907 -0.000236 -0.008488 -0.007808 -0.010533 0.002627 -0.012085 0.003551 0.001116 0.000665 0.000622 -0.001495 -0.000789 0.003487 0.001886 0.000634 -0.000059 -0.000860 0.001897 0.002381 -0.014023 -0.013377 -0.021967 0.002043 0.000048 -0.000953 0.001248 -0.000797 -0.004516 -0.000373 -0.008126 -0.000038 -0.033796 0.001643 -0.043776 -0.009225 -0.035532 0.005677 -0.000521 -0.000757 -0.000991 -0.002700 0.002209 -0.001271 -0.000778 -0.000368 -0.000547 -0.001660 -0.002350 -0.000480 -0.000738 0.012768 0.039399 -0.007427 0.001192 0.002293 -0.000490 -0.000707 0.020383 -0.000010 0.021034 0.000273 0.042284 0.006165 0.054309 0.006599 0.047617 -0.009229 -0.000595 0.000092 0.000369 0.004195 -0.001420 -0.002216 -0.001108 -0.000265 0.000606 0.002520 0.000453 -0.001901 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 -0.014287 -0.008759 -0.058527 0.012091 -0.002471 -0.003185 0.000863 0.000920 -0.034309 -0.000100 -0.030759 -0.000437 -0.075303 -0.009563 -0.070454 -0.009533 -0.070294 0.013914 -0.000105 -0.000946 0.001297 -0.000702 0.002257 -0.003736 0.000521 0.000452 0.000454 0.000321 -0.000783 -0.001828 -0.029066 -0.035118 -0.087179 0.011499 -0.005171 -0.006030 -0.000556 0.000867 -0.048645 0.002511 -0.044238 0.002171 -0.109606 0.002260 -0.107760 0.009869 -0.105316 -0.004742 -0.000055 -0.002822 -0.000772 -0.004275 -0.002026 -0.003584 -0.000535 -0.000880 -0.000870 -0.001257 -0.005136 -0.000657 0.018901 0.015590 0.084163 -0.013194 0.005315 0.006996 -0.001009 0.000592 0.053135 -0.001928 0.050411 -0.002192 0.085871 -0.010735 0.090044 -0.003241 0.088504 0.006369 -0.000003 0.001659 -0.001348 0.001918 0.003288 0.002322 -0.000574 0.000034 -0.000400 -0.000306 0.002079 0.000103 0.2573 -0.657 0.7086 0.6449 0.6629 0.3805 0.7197 -0.3591 -0.5942 -0.0288 -0.0171 0.0459 -1.111 -0.658 1.77 -0.397 -0.235 0.632 -0.371 -0.22 0.59 1 N 14 0.6952 -0.2632 0.6689 0.3816 0.9238 -0.0331 -0.6092 0.2782 0.7426 -0.0299 -0.0176 0.0474 -1.152 -0.677 1.829 -0.411 -0.242 0.653 -0.384 -0.226 0.61 2 N 14 0.482 -0.5191 0.7058 0.7134 0.7002 0.0277 -0.5086 0.4901 0.7079 -0.082 -0.0783 0.1603 -14.048 -13.4 27.448 -5.013 -4.781 9.794 -4.686 -4.47 9.156 3 B 11 -0.4716 0.5411 0.6963 0.4572 -0.5251 0.7178 0.7541 0.6568 2.0E-4 -0.0255 0.0095 0.0159 -3.418 1.282 2.136 -1.22 0.457 0.762 -1.14 0.427 0.713 4 C 13 0.5779 -0.3954 0.7139 0.66 0.7409 -0.1239 -0.48 0.5429 0.6892 -0.0059 -0.003 0.009 -0.797 -0.408 1.205 -0.284 -0.146 0.43 -0.266 -0.136 0.402 5 C 13 0.4098 -0.5852 0.6997 0.7831 0.6191 0.0592 -0.4678 0.5237 0.7119 -0.0071 -0.0043 0.0114 -0.951 -0.579 1.53 -0.339 -0.207 0.546 -0.317 -0.193 0.51 6 C 13 0.8242 -0.0585 0.5633 -0.4542 0.5259 0.7191 0.3383 0.8485 -0.4069 -0.0012 -9.0E-4 0.0021 -0.64 -0.468 1.108 -0.228 -0.167 0.395 -0.213 -0.156 0.37 7 H 1 -0.0561 0.7714 -0.6339 -0.471 0.5394 0.698 0.8803 0.3377 0.3331 -0.0014 -8.0E-4 0.0022 -0.721 -0.445 1.166 -0.257 -0.159 0.416 -0.24 -0.148 0.389 8 H 1 0.6859 -0.2703 0.6756 0.5519 0.7984 -0.2409 -0.4743 0.5381 0.6968 -0.0503 -0.0443 0.0945 -1.938 -1.707 3.646 -0.692 -0.609 1.301 -0.647 -0.569 1.216 9 N 14 -0.5019 0.4879 0.7142 0.6102 0.785 -0.1075 0.613 -0.3818 0.6917 -0.0031 -2.0E-4 0.0033 -1.65 -0.1 1.75 -0.589 -0.036 0.624 -0.55 -0.033 0.584 10 H 1 0.2989 -0.6614 0.6879 0.8295 0.5364 0.1554 -0.4718 0.5242 0.709 -0.0467 -0.0411 0.0877 -1.799 -1.585 3.384 -0.642 -0.565 1.208 -0.6 -0.529 1.129 11 N 14 -0.5179 0.4799 0.7081 0.7035 0.7099 0.0334 0.4866 -0.5155 0.7053 -0.0028 -6.0E-4 0.0034 -1.494 -0.306 1.8 -0.533 -0.109 0.642 -0.498 -0.102 0.6 12 H 1 0.7965 0.5263 0.2976 -0.2274 0.7168 -0.6592 -0.5603 0.4574 0.6906 -0.0992 -0.0889 0.1881 -13.312 -11.928 25.239 -4.75 -4.256 9.006 -4.44 -3.979 8.419 13 C 13 0.7669 0.6004 0.2266 -0.5617 0.4573 0.6895 0.3103 -0.6561 0.688 -0.0146 -0.0028 0.0174 -7.804 -1.492 9.296 -2.785 -0.532 3.317 -2.603 -0.498 3.101 14 H 1 0.4571 0.8694 -0.1878 0.707 -0.2271 0.6697 -0.5396 0.4389 0.7185 -0.1003 -0.09 0.1902 -13.455 -12.075 25.529 -4.801 -4.309 9.11 -4.488 -4.028 8.516 15 C 13 0.5275 0.8416 -0.1161 -0.54 0.4376 0.7189 0.6558 -0.3166 0.6853 -0.0148 -0.0028 0.0175 -7.872 -1.487 9.359 -2.809 -0.531 3.339 -2.626 -0.496 3.122 16 H 1 0.684 0.7275 0.0536 0.4901 -0.5128 0.7049 -0.5403 0.4559 0.7073 -0.0951 -0.09 0.1851 -16.283 -15.409 31.692 -5.81 -5.498 11.309 -5.431 -5.14 10.571 17 B 11 0.4999 -0.5022 0.7056 -0.5525 0.4425 0.7063 0.667 0.743 0.0563 -0.0171 -0.0015 0.0187 -9.135 -0.816 9.951 -3.26 -0.291 3.551 -3.047 -0.272 3.319 18 H 1 0.0381 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4.81193 4.82566 4.83369 4.83788 4.84238 4.84913 4.86459 4.87371 4.87758 4.89159 4.89346 4.90083 4.92846 4.93060 4.95899 4.97104 4.99315 4.99580 5.01539 5.01978 5.03964 5.04151 5.05210 5.05921 5.10420 5.10778 5.13752 5.15895 5.16713 5.17206 5.17376 5.17846 5.19746 5.24786 5.25573 5.28958 5.30010 5.30996 5.33317 5.34759 5.38880 5.40010 5.40390 5.40699 5.41381 5.41730 5.43075 5.44290 5.44917 5.48200 5.48501 5.49504 5.50634 5.54740 5.56563 5.57557 5.59456 5.63177 5.64784 5.66688 5.68394 5.70536 5.71665 5.72968 5.74156 5.76282 5.76932 5.78051 5.79440 5.81897 5.83968 5.89010 5.93932 5.99083 6.02983 6.05433 6.09663 6.23304 6.28188 6.29278 6.37288 6.50140 6.63510 6.78201 6.89126 7.04645 15.75508 16.13941 22.79186 23.03198 23.11934 23.24013 23.25169 23.28564 23.33799 23.42120 23.53142 23.63526 24.03899 32.47638 32.70235 33.04114 33.07924 34.79797 34.85009 35.16245 42.99090 119.73712 2-A. 4.7489 5.9714 -1.3173 7.7424 -148.3391 -113.1213 -122.5509 -2.9383 9.8444 -0.9085 -20.3353 14.8824 5.4529 -2.9383 9.8444 -0.9085 276.3333 47.0170 11.4618 70.8482 28.1400 -3.1606 63.7977 14.6953 -3.9336 -3.1029 -4903.2609 -1514.7142 -1301.0657 -265.1917 185.2652 -179.5250 -63.4382 141.0848 -31.0581 -1103.0722 -952.0489 -488.0142 18.0648 59.8600 -37.5959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2024-10-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-992.9164208 S2=0.75886 S2-1=0. S2A=0.750053 RMSD=5.768e-09 Dipole=1.2810424,-2.6625487,0.7406032 Quadrupole=-14.8912246,7.1253717,7.7658529,8.2449902,-2.1047155,-1.9220999 PG=C01 [X(C11H12B2I1N4)] 0 -2.9596168084 0.9836536637 -1.7414942619 0 -3.7989233111 0.6585370827 0.6964205512 0 -3.1132136751 0.2853453692 -0.5037557741 0 -2.3781909007 -1.1095025789 -0.4084165522 0 -1.5760533957 -3.0157151875 0.4346821728 0 -1.1189385595 -2.901332411 -0.8448057293 0 -1.4112976845 -3.7893600308 1.1773165144 0 -0.4716990465 -3.5484525906 -1.4275441934 0 -2.3484655436 -1.9021830009 0.6685027379 0 -2.8379613446 -1.6165287106 1.5137974416 0 -1.634902112 -1.7245218847 -1.3351327078 0 -1.4695749989 -1.2932940231 -2.2408998088 0 -3.5066566815 2.1774834562 -1.7788586349 0 -3.3975917967 2.7350514124 -2.7291438847 0 -4.3522844086 1.8497567161 0.6765548223 0 -4.8860128945 2.1565174785 1.5968184464 0 -4.2711707517 2.7848685123 -0.5656248481 0 -4.7646078625 3.8922114678 -0.587300107 0 1.9918232417 -0.6905687126 -1.880908198 0 0.9580066582 -0.5086506446 0.9823803476 0 0.2236624701 0.0248977792 2.0422431979 0 -0.5428199349 1.1749839307 1.8620278542 0 -0.5725700728 1.7989886779 0.6169425345 0 0.1561170233 1.2797950514 -0.4521005188 0 0.9143759938 0.1255435382 -0.2595647182 0 1.5566443967 -1.4097906657 1.1259631181 0 0.2546492365 -0.4681426189 3.016755392 0 -1.1352984731 1.5772964564 2.6851602963 0 -1.1946003165 2.6823074374 0.4595183562 0 0.0983135529 1.7573950298 -1.4307908462