Gaussian 16 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:8,1,3,12,16,7,6,5,4,14,13,18,17/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,7.2,8.2,11.1,13.1/rA:19nC3HC3NN2N2BCHHHC3O1OHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s14;s7;s16;s16;s18;/rC:2.6307,1.6433,1.1701;2.6593,2.177,2.1059;3.1868,.433,.7786;1.9687,2.0861,.1028;2.0873,1.2115,-.9274;2.8067,.2305,-.5308;4.0221,-.5477,1.5701;1.1803,3.2943,-.062;1.5615,3.8591,-.9115;.1377,3.029,-.2328;1.2655,3.8895,.8449;4.3804,-.2351,3.0934;3.5327,-.0348,3.9331;5.6902,-.2271,3.3716;5.802,-.0314,4.3131;4.5669,-1.8815,.9035;5.6318,-1.8996,.3344;3.7827,-2.9582,1.031;4.2098,-3.7026,.5828; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFA2trans-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBFA/Reactant/MeQHBFA2tr chk=MeQHBFA2trans-NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQHBFA2trans NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFA2trans-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0.000000 1.077693 0.000000 1.388213 2.254176 0.000000 1.331784 2.120804 2.161810 0.000000 2.209321 3.234210 2.173814 1.356538 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0.20380 0.10143 0.06485 0.05388 0.03134 0.05315 0.04124 0.01626 0.03855 0.04095 1.08457 0.90868 0.34099 0.28345 0.33811 1.00907 0.70739 0.60676 0.70283 0.86892 0.46222 0.49935 0.45109 -0.00887 0.01768 -0.00345 -0.00206 0.00306 0.00584 0.00247 0.00241 0.00263 1.08452 0.90877 0.30947 0.35719 0.30437 1.00359 0.66814 0.74544 0.66092 0.79218 0.38696 0.61381 0.42316 -0.14314 -0.00896 0.01519 -0.01547 0.00531 0.00167 0.00070 0.00365 0.00216 0.26238 0.35490 0.02360 -0.01522 0.01521 0.01840 0.02990 1.10488 0.88455 0.21803 0.21319 0.17083 0.79287 0.46835 0.51254 0.41141 0.42485 0.10168 0.18285 0.22325 0.17717 0.05158 0.08308 0.04247 0.02468 0.02930 0.02888 0.04018 0.06957 1.08457 0.90868 0.30362 0.36470 0.29370 1.01011 0.64156 0.74920 0.62509 0.87015 0.35584 0.59145 0.46338 -0.04358 -0.00688 0.00695 -0.00349 0.00275 0.00556 0.00087 0.00457 0.00288 1.08452 0.90876 0.34354 0.27769 0.35006 1.00275 0.72455 0.61601 0.73469 0.79373 0.51012 0.34226 0.57905 -0.15248 0.00267 -0.02047 0.00799 0.00144 0.00218 0.00246 0.00181 0.00557 0.26209 0.35428 0.02999 -0.01349 0.01798 0.02524 0.02026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C O O H C O O H -0.282845 0.278003 -0.535330 0.187665 0.037336 -0.045196 0.673899 -0.371720 0.219236 0.224524 0.186535 -0.177037 -0.283150 -0.119629 0.310835 -0.256182 -0.231699 -0.118892 0.303646 0.00000 alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.403176 -0.386825 -0.382243 -0.376869 -0.357495 -0.024344 0.035950 0.037289 0.047353 0.050338 1.654691 2.068325 2.124622 1.994032 2.045227 1.370833 0.353981 1.396028 0.608347 1.344921 6.819047525703D+02 -2.1839 4.7879 2.4807 5.8178 -89.2839 -48.8653 -75.9899 8.0787 14.8377 4.4654 -17.9042 22.5144 -4.6102 8.0787 14.8377 4.4654 -884.9941 -14.4984 -239.6531 -198.7180 25.2647 7.4708 -212.5046 -1.7811 -74.0586 9.9395 -7097.0657 -1018.3341 -1545.5046 562.7028 -574.0567 193.6603 122.1821 -839.6448 134.1585 -1118.3010 -886.5159 -481.7338 62.2848 -337.0159 128.3583 GINC-IRENE3314 ZOUBRITL 2021-03-15T00:00:00.000 0 MeQHBFA2trans NBO 0 1 Version=ES64L-G16RevC.01 HF=-684.1245014 RMSD=2.777e-09 Dipole=-0.8592275,1.8837025,0.9759757 Quadrupole=-13.3113319,16.7388878,-3.4275559,6.0063268,11.0314835,3.31994 PG=C01 [X(C5H6B1N3O4)] 0 2.6307342673 1.6432564816 1.1700828588 0 2.6593254841 2.1770045361 2.105880866 0 3.1868235511 0.4330198165 0.7786387178 0 1.9686547239 2.086097061 0.1027533507 0 2.0873502731 1.2115162918 -0.927399717 0 2.8066934466 0.2304910563 -0.5308088194 0 4.0220634798 -0.5476996824 1.5701430886 0 1.18032606 3.2943407307 -0.0620079407 0 1.5614753476 3.8591075626 -0.9114771417 0 0.1376532784 3.0289955719 -0.2328173299 0 1.2655413049 3.889544851 0.8448903666 0 4.3804087173 -0.2351020361 3.0933761306 0 3.53266926 -0.0348345818 3.9330928366 0 5.6901919558 -0.2270679687 3.3716357025 0 5.8020082247 -0.0314154382 4.3131054082 0 4.5668961071 -1.8815400376 0.9035028567 0 5.6317862909 -1.8996105719 0.3343524151 0 3.7826713433 -2.958165337 1.0309895603 0 4.209826254 -3.7025881259 0.5827816902 Gaussian 16 GINC-IRENE3262 ZOUBRITL MeQHBN2O4 rough ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 176.8822 0 1 AuxInfo=1/0/N:8,1,3,12,16,7,6,5,4,14,13,18,17/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,7.2,8.2,11.1,13.1/rA:19nC3HC3NN2N2BCHHHC3O1OHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s14;s7;s16;s16;s18;/rC:2.593,1.6286,1.1729;2.5978,2.1316,2.1265;3.1674,.4327,.752;1.9673,2.1087,.1046;2.1255,1.2713,-.9576;2.8337,.2805,-.5785;3.996,-.5526,1.5278;1.1985,3.3321,-.0494;1.6895,3.9789,-.7751;.196,3.0837,-.394;1.1454,3.8311,.9159;4.3345,-.2705,3.1178;3.5974,-.3029,4.1023;5.6397,.0413,3.3188;5.8116,.2022,4.261;4.5904,-1.9305,.8418;5.5827,-2.0987,.1343;3.8329,-3.0183,1.1322;4.204,-3.814,.7172; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFA2trans.log nprocshared=64 mem=60GB chk=MeQHBFA2trans_rough.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBN2O4 rough Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 14 16 16 18 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0781 1.392 1.3279 1.3802 1.503 1.3619 1.453 1.2755 1.65 1.65 1.0891 1.0888 1.0879 1.2303 1.357 0.9712 1.2303 1.357 0.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 7 7 17 16 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 14 16 16 16 18 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 14 15 17 18 18 19 131.7958 123.0256 105.1785 106.6442 129.3958 123.96 110.5171 129.7148 119.7675 108.0771 109.5831 119.8936 122.1047 118.0017 109.3957 109.1865 108.5409 109.8539 109.9278 109.9114 130.0733 112.2947 117.632 110.6079 130.0733 112.2947 117.632 110.6079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 16 16 3 3 12 12 7 13 7 17 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 16 16 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 16 16 16 16 14 14 18 18 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 13 14 17 18 17 18 15 15 19 19 179.9369 0.0334 0.0349 -179.8686 -179.9555 0.322 -0.0427 -179.7651 -0.0149 179.8951 -0.0711 179.8702 -179.9596 -0.0183 0.0349 179.7889 116.7141 -123.0379 -3.2333 -62.9864 57.2616 177.0662 -0.0111 70.5566 -109.4403 -109.3871 70.6161 80.7013 -99.2956 -99.3564 80.6467 179.9996 0.0023 179.9996 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00113 0.00226 0.01187 0.01526 0.01633 0.01783 0.02186 0.02291 0.02422 0.03962 0.05013 0.05262 0.06463 0.07454 0.07761 0.08000 0.12608 0.15551 0.15972 0.16189 0.16401 0.16629 0.16737 0.17728 0.21721 0.22660 0.23029 0.25172 0.25796 0.27042 0.27714 0.30347 0.34265 0.34919 0.35138 0.35251 0.36342 0.38398 0.40368 0.44957 0.49099 0.50305 0.52470 0.53226 0.53460 0.54207 0.62235 0.71037 0.89551 0.90604 -2.35777067e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03822 2.62815 2.52019 2.60981 2.85736 2.57295 2.74283 2.42499 3.03246 2.99317 2.05997 2.06111 2.05817 2.29858 2.53485 1.83304 2.29395 2.52931 1.83392 2.28928 2.15806 1.83570 1.86212 2.25534 2.16543 1.93145 2.26333 2.08825 1.88073 1.91478 2.07713 2.11851 2.08608 1.90670 1.91440 1.89695 1.91390 1.91597 1.91580 2.16222 1.99186 2.12905 1.87661 2.08845 2.04518 2.14950 1.87502 3.12196 0.00622 -0.00188 -3.11762 -3.12520 -0.00259 0.00034 3.12295 0.00288 3.12030 -0.03886 -3.12212 3.13262 0.04937 0.00146 -3.12333 2.20512 -1.97978 0.11485 -0.95691 1.14138 -3.04718 -0.00266 0.53142 -2.62047 -2.66741 0.46388 1.54269 -1.60966 -1.54026 1.59057 3.12934 -0.02234 3.13757 -0.01519 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00006 0.00005 -0.00006 -0.00002 0.00008 0.00001 -0.00001 -0.00001 0.00001 -0.00007 0.00009 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00010 -0.00010 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00007 -0.00014 0.00007 -0.00005 -0.00008 0.00004 0.00002 0.00004 0.00003 0.00009 -0.00010 0.00001 0.00003 -0.00014 0.00010 0.00003 0.00003 -0.00002 -0.00008 0.00004 -0.00002 0.00003 0.00004 -0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00011 -0.00006 0.00003 -0.00000 -0.00001 -0.00041 -0.00046 -0.00045 -0.00040 -0.00045 -0.00044 0.00003 -0.00052 -0.00025 -0.00062 -0.00035 -0.00001 -0.00014 0.00008 -0.00004 -0.00025 0.00002 -0.00004 -0.00017 -0.00001 0.00003 0.00001 -0.00003 -0.00007 -0.00005 0.00006 0.00002 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00009 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00003 -0.00000 -0.00001 -0.00009 0.00010 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00004 0.00013 -0.00008 0.00006 0.00007 -0.00003 -0.00002 -0.00005 -0.00004 -0.00008 0.00009 -0.00001 -0.00004 0.00022 -0.00017 -0.00004 -0.00003 0.00001 0.00001 -0.00005 -0.00005 -0.00001 0.00008 0.00003 0.00013 0.00004 0.00004 0.00016 0.00006 0.00016 0.00006 -0.00001 -0.00009 -0.00009 -0.00003 -0.00006 0.00001 0.00007 0.00004 -0.00002 -0.00009 -0.00040 0.00001 -0.00030 0.00006 0.00021 -0.00004 0.00011 0.00030 -0.00001 0.00004 0.00019 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00008 -0.00007 -0.00001 0.00000 -0.00001 -0.00008 -0.00001 -0.00007 0.00001 0.00012 0.00001 0.00011 0.00000 0.00006 0.00017 0.00017 0.00010 0.00010 -0.00001 -0.00010 -0.00050 -0.00050 -0.00051 -0.00039 -0.00038 -0.00039 0.00000 -0.00061 -0.00065 -0.00061 -0.00065 0.00004 0.00006 0.00004 0.00006 0.00005 0.00001 -0.00000 0.00002 2.03822 2.62815 2.52020 2.60981 2.85735 2.57295 2.74283 2.42499 3.03248 2.99318 2.05997 2.06111 2.05817 2.29858 2.53484 1.83304 2.29394 2.52932 1.83392 2.28927 2.15806 1.83571 1.86211 2.25535 2.16543 1.93145 2.26333 2.08826 1.88073 1.91478 2.07716 2.11850 2.08607 1.90671 1.91438 1.89697 1.91390 1.91596 1.91580 2.16223 1.99186 2.12904 1.87660 2.08853 2.04511 2.14949 1.87502 3.12195 0.00614 -0.00188 -3.11769 -3.12519 -0.00247 0.00035 3.12307 0.00289 3.12036 -0.03869 -3.12195 3.13272 0.04947 0.00145 -3.12343 2.20462 -1.98028 0.11434 -0.95730 1.14099 -3.04757 -0.00266 0.53081 -2.62112 -2.66802 0.46324 1.54274 -1.60960 -1.54022 1.59063 3.12938 -0.02232 3.13757 -0.01517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001035 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.204683e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 14 16 16 18 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0786 1.3908 1.3336 1.3811 1.5121 1.3615 1.4514 1.2832 1.6047 1.5839 1.0901 1.0907 1.0891 1.2164 1.3414 0.97 1.2139 1.3385 0.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 7 7 17 16 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 14 16 16 16 18 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 14 15 17 18 18 19 131.1661 123.6479 105.1781 106.6914 129.2213 124.0701 110.664 129.6793 119.6481 107.7576 109.7086 119.011 121.3816 119.5238 109.2458 109.687 108.6872 109.6583 109.777 109.7674 123.8862 114.1254 121.9856 107.5217 119.6594 117.1802 123.1573 107.4307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 16 16 3 3 12 12 7 13 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 16 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 16 16 16 16 14 14 18 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 13 14 17 18 17 18 15 15 19 178.8754 0.3565 -0.1076 -178.6264 -179.0609 -0.1483 0.0194 178.932 0.1652 178.78 -2.2267 -178.8841 179.4861 2.8288 0.0836 -178.9534 126.344 -113.4333 6.5804 -54.8267 65.396 -174.5903 -0.1527 30.4482 -150.1419 -152.8313 26.5786 88.3898 -92.2268 -88.2507 91.1327 179.2977 -1.2798 179.7697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 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-0.10498 0.00770 0.03348 -0.04858 -0.02878 -0.07271 -0.03149 0.00961 -0.02926 0.08239 -0.66466 0.00060 -0.00032 0.00065 0.00049 0.00096 0.00075 0.00069 -0.00436 -0.00230 -0.00129 -0.00043 -0.00166 0.00140 0.00073 0.00180 0.00147 -0.00031 0.00273 -0.00038 0.00687 0.00158 -0.00024 -0.00056 -0.00065 0.00002 0.00061 0.00136 -0.00827 -0.00335 0.00282 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 H 1S 2S 3PX 3PY 3PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ 1.99619 0.69580 0.60998 0.72418 0.71628 0.40137 0.29287 0.24416 0.17670 0.01076 0.01048 0.01503 0.00959 0.00544 0.51857 0.25857 0.00220 0.00312 0.00740 1.99682 0.67748 0.67600 0.72587 0.68654 0.49275 0.34275 0.20200 0.09291 0.01335 0.00944 0.01040 0.00486 0.00583 1.99704 0.78535 0.86658 0.82941 0.80994 0.74453 0.48792 0.37915 0.30904 0.01434 0.01075 0.01722 0.00962 0.00934 1.99733 0.84629 0.75831 0.69481 0.85843 0.83304 0.40360 0.22097 0.37473 0.01247 0.01129 0.02238 0.01283 0.01137 1.99760 0.82552 0.68505 0.83959 0.82864 0.89368 0.36645 0.42462 0.37327 0.01352 0.00764 0.01162 0.01200 0.01251 1.99593 0.59689 0.29749 0.57827 0.58556 0.27657 0.13264 0.09833 0.09249 0.01156 0.00757 0.01160 0.00828 0.00797 1.99622 0.66105 0.70994 0.64215 0.75907 0.57172 0.29544 0.20536 0.34921 0.00816 0.00285 0.00933 0.01043 0.01131 0.52451 0.27783 0.00240 0.00304 0.00551 0.52500 0.27811 0.00676 0.00180 0.00237 0.52653 0.29352 0.00206 0.00365 0.00540 1.99697 0.69637 0.61258 0.54659 0.74610 0.39644 0.06591 0.18735 0.17981 0.02741 0.02294 0.01562 0.02758 0.02418 1.99743 0.91420 0.98496 0.86620 1.01641 0.95153 0.58648 0.53407 0.59377 0.00530 0.00615 0.00529 0.00639 0.00478 1.99718 0.90930 0.95946 1.04649 0.91668 0.91998 0.53734 0.67541 0.50843 0.00711 0.00294 0.00338 0.00566 0.00564 0.47939 0.13474 0.00762 0.00959 0.02084 1.99704 0.69134 0.67003 0.69272 0.55014 0.42157 0.08412 0.12433 0.21711 0.01462 0.01931 0.01713 0.02659 0.04300 1.99742 0.91696 0.90985 1.07384 0.88043 0.94548 0.47027 0.68765 0.55210 0.00579 0.00848 0.00181 0.00664 0.00581 1.99716 0.90868 1.02653 0.85556 1.04260 0.91379 0.62927 0.42181 0.67980 0.00254 0.00445 0.00445 0.00387 0.00931 0.47891 0.13826 0.01105 0.01539 0.01171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C O O H C O O H 0.091180 0.210142 0.063009 -0.270242 -0.057845 -0.291699 0.298848 -0.232235 0.186705 0.185961 0.168846 0.454160 -0.472961 -0.495009 0.347825 0.430972 -0.462520 -0.499819 0.344683 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.391375 -0.370289 -0.368172 -0.364014 -0.342271 -0.021710 0.059537 0.078077 0.096442 0.162817 1.645935 2.359592 1.739265 1.977457 2.111916 1.410784 1.961585 2.119169 2.048894 1.500496 6.796547112285D+02 -2.1762 3.7801 2.6172 5.0868 -85.8795 -49.0056 -71.1807 4.7321 13.7750 0.8077 -17.1909 19.6830 -2.4921 4.7321 13.7750 0.8077 -844.2650 -22.3537 -214.3550 -196.8955 10.1712 2.3604 -203.2855 -21.2793 -76.8543 -1.2484 -6747.8128 -1009.4964 -1368.3994 492.4365 -584.6559 172.4837 108.6924 -787.7582 38.6634 -1090.2089 -864.9730 -482.8950 23.6081 -353.4001 60.5441 0 -683.930974 4.64E-9 4.307E-6 -12.7810038,14.6338326,-1.8528288,3.5181775,10.241398,0.6004894 C01[X(C5H6B1N3O4)] -0.8561859 1.4872206 1.0296884 0.000001725 0.000003136 -0.000000512 -0.000000940 -0.000002033 0.000001954 0.000002689 -0.000008294 0.000001946 -0.000003912 0.000001063 -0.000001865 -0.000001971 0.000000275 0.000001272 -0.000002712 0.000002844 0.000001847 -0.000008200 0.000003504 -0.000003118 0.000002748 0.000001339 0.000003119 -0.000001069 -0.000000440 0.000003138 -0.000000155 -0.000000709 0.000003166 -0.000002722 0.000000773 0.000000164 0.000009551 -0.000007039 -0.000001260 -0.000002276 0.000003283 0.000002356 -0.000001585 -0.000000692 -0.000003849 0.000000778 -0.000000832 -0.000001497 0.000019839 0.000009011 -0.000003836 -0.000006340 -0.000003656 -0.000001026 -0.000006117 -0.000001520 -0.000000013 0.000000669 -0.000000015 -0.000001984 176.8822 AuxInfo=1/0/N:8,1,3,12,16,7,6,5,4,14,13,18,17/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,7.2,8.2,11.1,13.1/rA:19nC3HC3NN2N2BCHHHC3O1OHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s14;s7;s16;s16;s18;/rC:2.6141,1.6513,1.1613;2.6535,2.1792,2.1011;3.1738,.4407,.7672;1.9394,2.0871,.0967;2.0524,1.2078,-.9367;2.7824,.2297,-.5403;4.0216,-.525,1.564;1.1411,3.2883,-.0666;1.4928,3.8374,-.9401;.0931,3.0175,-.2009;1.2511,3.9043,.8248;4.4164,-.1513,3.0738;3.7204,.5219,3.8099;5.5915,-.6588,3.4749;5.739,-.3673,4.3882;4.5895,-1.8535,.9147;5.661,-1.8331,.3447;3.8482,-2.9608,1.0406;4.3219,-3.6801,.5934; Gaussian 16 GINC-IRENE3262 ZOUBRITL MeQHBN2O4 rough ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:8,1,3,12,16,7,6,5,4,14,13,18,17/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,7.2,8.2,11.1,13.1/rA:19nC3HC3NN2N2BCHHHC3O1OHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s14;s7;s16;s16;s18;/rC:2.6141,1.6513,1.1613;2.6535,2.1792,2.1011;3.1738,.4407,.7672;1.9394,2.0871,.0967;2.0524,1.2078,-.9367;2.7824,.2297,-.5403;4.0216,-.525,1.564;1.1411,3.2883,-.0666;1.4928,3.8374,-.9401;.0931,3.0175,-.2009;1.2511,3.9043,.8248;4.4164,-.1513,3.0738;3.7204,.5219,3.8099;5.5915,-.6588,3.4749;5.739,-.3673,4.3882;4.5895,-1.8535,.9147;5.661,-1.8331,.3447;3.8482,-2.9608,1.0406;4.3219,-3.6801,.5934; MeQHBN2O4 rough Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 14 16 16 18 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0786 1.3908 1.3336 1.3811 1.5121 1.3615 1.4514 1.2832 1.6047 1.5839 1.0901 1.0907 1.0891 1.2164 1.3414 0.97 1.2139 1.3385 0.9705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 7 7 17 16 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 14 16 16 16 18 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 14 15 17 18 18 19 131.1661 123.6479 105.1781 106.6914 129.2213 124.0701 110.664 129.6793 119.6481 107.7576 109.7086 119.011 121.3816 119.5238 109.2458 109.687 108.6872 109.6583 109.777 109.7674 123.8862 114.1254 121.9856 107.5217 119.6594 117.1802 123.1573 107.4307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 16 16 3 3 12 12 7 13 7 17 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 16 16 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 16 16 16 16 14 14 18 18 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 13 14 17 18 17 18 15 15 19 19 178.8754 0.3565 -0.1076 -178.6264 -179.0609 -0.1483 0.0194 178.932 0.1652 178.78 -2.2267 -178.8841 179.4861 2.8288 0.0836 -178.9534 126.344 -113.4333 6.5804 -54.8267 65.396 -174.5903 -0.1527 30.4482 -150.1419 -152.8313 26.5786 88.3898 -92.2268 -88.2507 91.1327 179.2977 -1.2798 179.7697 -0.8704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00081 0.00264 0.00806 0.00977 0.01063 0.01486 0.01836 0.01958 0.02176 0.04838 0.04946 0.05461 0.05874 0.06103 0.06114 0.06311 0.09614 0.10132 0.12321 0.13620 0.13846 0.14384 0.15066 0.15192 0.17028 0.17982 0.18960 0.21054 0.22743 0.24098 0.27558 0.29088 0.30366 0.32477 0.35168 0.35404 0.35879 0.36746 0.38250 0.38999 0.42675 0.42759 0.43404 0.45296 0.52588 0.52722 0.54906 0.61464 0.88950 0.90290 Angle between quadratic step and forces= 82.07 degrees. 1 2 0.00065311 0.00000037 0.00000033 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03822 2.62815 2.52019 2.60981 2.85736 2.57295 2.74283 2.42499 3.03246 2.99317 2.05997 2.06111 2.05817 2.29858 2.53485 1.83304 2.29395 2.52931 1.83392 2.28928 2.15806 1.83570 1.86212 2.25534 2.16543 1.93145 2.26333 2.08825 1.88073 1.91478 2.07713 2.11851 2.08608 1.90670 1.91440 1.89695 1.91390 1.91597 1.91580 2.16222 1.99186 2.12905 1.87661 2.08845 2.04518 2.14950 1.87502 3.12196 0.00622 -0.00188 -3.11762 -3.12520 -0.00259 0.00034 3.12295 0.00288 3.12030 -0.03886 -3.12212 3.13262 0.04937 0.00146 -3.12333 2.20512 -1.97978 0.11485 -0.95691 1.14138 -3.04718 -0.00266 0.53142 -2.62047 -2.66741 0.46388 1.54269 -1.60966 -1.54026 1.59057 3.12934 -0.02234 3.13757 -0.01519 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 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5.602152 4.352294 3.314648 7.688412 8.177361 7.960653 8.185739 4.314359 5.325851 4.363866 5.232971 1.873887 2.294917 0.970470 0.000000 1.2396017 0.5268071 0.4002659 1 -683.930973996 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=581947901. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.29D-14 1.67D-09 XBig12= 4.09D+01 2.20D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.29D-14 1.67D-09 XBig12= 7.28D+00 4.35D-01. 57 vectors produced by pass 2 Test12= 1.29D-14 1.67D-09 XBig12= 1.80D-01 6.73D-02. 57 vectors produced by pass 3 Test12= 1.29D-14 1.67D-09 XBig12= 2.48D-03 9.18D-03. 57 vectors produced by pass 4 Test12= 1.29D-14 1.67D-09 XBig12= 3.39D-05 7.29D-04. 57 vectors produced by pass 5 Test12= 1.29D-14 1.67D-09 XBig12= 2.16D-07 6.21D-05. 55 vectors produced by pass 6 Test12= 1.29D-14 1.67D-09 XBig12= 1.32D-09 4.68D-06. 22 vectors produced by pass 7 Test12= 1.29D-14 1.67D-09 XBig12= 6.60D-12 2.51D-07. 3 vectors produced by pass 8 Test12= 1.29D-14 1.67D-09 XBig12= 2.87D-14 2.72D-08. 1 vectors produced by pass 9 Test12= 1.29D-14 1.67D-09 XBig12= 1.39D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 423 with 60 vectors. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.391375 -0.370289 -0.368172 -0.364014 -0.342271 -0.021710 0.059537 0.078077 0.096442 0.162817 1.645935 2.359591 1.739265 1.977457 2.111916 1.410784 1.961585 2.119169 2.048894 1.500496 6.796547100206D+02 PT9730.500S 2021-03-10T15:01:17.000 -14.52127 -14.48887 -10.42548 -10.41662 -10.36385 -10.35444 -10.31568 -6.88621 -1.21956 -1.21709 -1.20982 -1.12298 -1.11690 -1.03835 -0.91988 -0.84923 -0.77805 -0.73794 -0.73166 -0.70026 -0.65129 -0.61357 -0.59941 -0.58893 -0.57658 -0.57344 -0.54807 -0.54269 -0.53520 -0.52380 -0.51673 -0.50723 -0.47591 -0.46435 -0.42727 -0.41269 -0.40508 -0.39137 -0.37029 -0.36817 -0.36401 -0.34227 -0.02171 0.05954 0.07808 0.09644 0.16282 0.17377 0.17748 0.19793 0.20033 0.22410 0.23222 0.24223 0.26335 0.29237 0.31143 0.32712 0.34949 0.36175 0.37854 0.42920 0.43418 0.46981 0.49031 0.50501 0.54022 0.54276 0.57661 0.58859 0.60316 0.65047 0.65687 0.66683 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2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ 1.99619 0.69580 0.60998 0.72418 0.71628 0.40137 0.29287 0.24416 0.17670 0.01076 0.01048 0.01503 0.00959 0.00544 0.51857 0.25857 0.00220 0.00312 0.00740 1.99682 0.67748 0.67600 0.72587 0.68654 0.49275 0.34275 0.20200 0.09291 0.01335 0.00944 0.01040 0.00486 0.00583 1.99704 0.78535 0.86658 0.82941 0.80994 0.74453 0.48792 0.37915 0.30904 0.01434 0.01075 0.01722 0.00962 0.00934 1.99733 0.84629 0.75831 0.69481 0.85843 0.83304 0.40360 0.22097 0.37473 0.01247 0.01129 0.02238 0.01283 0.01137 1.99760 0.82552 0.68505 0.83959 0.82864 0.89368 0.36645 0.42462 0.37327 0.01352 0.00764 0.01162 0.01200 0.01251 1.99593 0.59689 0.29749 0.57827 0.58556 0.27657 0.13264 0.09833 0.09249 0.01156 0.00757 0.01160 0.00828 0.00797 1.99622 0.66105 0.70994 0.64215 0.75907 0.57172 0.29544 0.20536 0.34921 0.00816 0.00285 0.00933 0.01043 0.01131 0.52451 0.27783 0.00240 0.00304 0.00551 0.52500 0.27811 0.00676 0.00180 0.00237 0.52653 0.29352 0.00206 0.00365 0.00540 1.99697 0.69637 0.61258 0.54659 0.74610 0.39644 0.06591 0.18735 0.17981 0.02741 0.02294 0.01562 0.02758 0.02418 1.99743 0.91420 0.98496 0.86620 1.01641 0.95153 0.58648 0.53407 0.59377 0.00530 0.00615 0.00529 0.00639 0.00478 1.99718 0.90930 0.95946 1.04649 0.91668 0.91998 0.53734 0.67541 0.50843 0.00711 0.00294 0.00338 0.00566 0.00564 0.47939 0.13474 0.00762 0.00959 0.02084 1.99704 0.69134 0.67003 0.69272 0.55014 0.42157 0.08412 0.12433 0.21711 0.01462 0.01931 0.01713 0.02659 0.04300 1.99742 0.91696 0.90985 1.07384 0.88043 0.94548 0.47027 0.68765 0.55210 0.00579 0.00848 0.00181 0.00664 0.00581 1.99716 0.90868 1.02653 0.85556 1.04260 0.91379 0.62927 0.42181 0.67980 0.00254 0.00445 0.00445 0.00387 0.00931 0.47891 0.13826 0.01105 0.01539 0.01171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C O O H C O O H 0.091179 0.210142 0.063009 -0.270242 -0.057845 -0.291699 0.298848 -0.232235 0.186705 0.185961 0.168846 0.454160 -0.472961 -0.495009 0.347825 0.430972 -0.462519 -0.499819 0.344683 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 16 17 18 C C N N N B C C O O C O O 0.301321 0.063009 -0.270242 -0.057845 -0.291699 0.298848 0.309278 0.454160 -0.472961 -0.147185 0.430972 -0.462519 -0.155137 -0.00000 94.288 -36.259 113.401 15.847 -2.301 99.547 100.249 -26.809 107.199 5.615 4.329 104.775 -8.1389 -6.0623 -1.9456 0.0004 0.0006 0.0013 25.3685 33.5432 44.4778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0027 32.5326 44.3819 55.3291 84.5540 101.5832 120.5578 163.0369 244.9701 265.8626 295.0460 320.9137 407.5184 466.8294 535.8723 632.1440 638.8229 661.8670 678.2271 717.3804 731.0387 745.2637 765.6211 900.6207 925.2413 1007.4801 1029.4420 1085.4096 1095.0958 1160.1504 1181.9857 1207.5361 1222.4771 1277.7816 1328.6205 1394.1094 1422.1495 1448.8634 1470.4723 1492.7079 1508.6100 1570.4646 1588.4741 1822.6531 1835.6573 3100.5593 3195.0488 3211.2184 3328.6177 3797.0777 3804.3373 9.5868 1.2252 5.9600 4.3030 6.7614 6.5689 7.5146 5.3191 5.7921 5.2576 6.9639 10.6336 3.6045 3.7210 2.0486 2.6160 3.3896 2.4556 2.5870 3.8566 3.8562 4.7322 4.4076 1.4221 7.7588 8.2490 3.7030 3.2145 1.9090 1.3368 2.7418 1.8432 2.3951 2.5109 7.0640 3.8622 4.0845 5.9434 1.2987 1.0380 1.2589 3.9849 5.6908 10.6846 10.7454 1.0326 1.1070 1.1069 1.1016 1.0637 1.0639 0.0035 0.0008 0.0069 0.0078 0.0285 0.0399 0.0643 0.0833 0.2048 0.2190 0.3572 0.6452 0.3527 0.4778 0.3466 0.6159 0.8150 0.6338 0.7011 1.1694 1.2142 1.5486 1.5222 0.6796 3.9134 4.9331 2.3121 2.2313 1.3488 1.0601 2.2569 1.5835 2.1089 2.4154 7.3469 4.4227 4.8672 7.3509 1.6545 1.3627 1.6880 5.7906 8.4603 20.9129 21.3333 5.8485 6.6583 6.7250 7.1915 9.0357 9.0723 1.5849 0.6139 2.7376 11.9324 3.1875 4.6143 2.0758 7.4661 0.0850 5.4378 5.6259 6.9975 12.5558 1.6682 4.4625 168.2464 23.5717 204.6689 87.7827 37.8326 23.0004 40.7882 27.5235 14.0321 74.9472 68.3886 10.1950 3.8508 86.1911 0.9719 381.9688 246.6057 51.4396 30.2024 122.6147 54.0997 98.9009 7.2031 19.0484 13.6653 18.4409 12.5501 173.0076 284.6930 255.1961 22.8905 4.4000 2.6777 9.6010 91.8173 87.0720 0.01 -0.01 0.01 -0.03 -0.04 0.03 0.02 -0.00 -0.01 0.04 0.02 0.00 0.07 0.05 -0.02 0.05 0.04 -0.03 -0.01 -0.02 -0.00 0.06 0.03 0.01 0.20 0.15 0.14 0.08 0.04 -0.20 -0.10 -0.08 0.11 -0.02 -0.02 -0.01 -0.25 -0.40 0.12 0.23 0.45 -0.17 0.19 0.41 -0.16 -0.05 -0.05 0.02 -0.08 -0.09 -0.04 -0.05 -0.03 0.12 -0.09 -0.06 0.13 0.02 0.01 -0.01 0.01 0.01 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.03 0.02 -0.01 0.01 0.01 -0.00 -0.06 -0.04 0.02 -0.45 -0.31 -0.30 -0.13 -0.06 0.59 0.36 0.22 -0.21 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.03 0.03 -0.05 0.02 -0.03 -0.06 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.00 -0.02 0.03 0.04 -0.01 0.03 0.05 -0.02 0.00 0.03 -0.03 -0.03 -0.01 -0.02 0.03 0.04 0.01 -0.22 -0.15 -0.21 -0.03 0.06 0.39 0.34 0.21 -0.15 -0.06 -0.04 -0.00 -0.05 -0.03 -0.01 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-0.000001986 176.8822 AuxInfo=1/0/N:8,1,3,12,16,7,6,5,4,14,13,18,17/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,7.2,8.2,11.1,13.1/rA:19nC3HC3NN2N2BCHHHC3O1OHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s14;s7;s16;s16;s18;/rC:2.6141,1.6513,1.1613;2.6535,2.1792,2.1011;3.1738,.4407,.7672;1.9394,2.0871,.0967;2.0524,1.2078,-.9367;2.7824,.2297,-.5403;4.0216,-.525,1.564;1.1411,3.2883,-.0666;1.4928,3.8374,-.9401;.0931,3.0175,-.2009;1.2511,3.9043,.8248;4.4164,-.1513,3.0738;3.7204,.5219,3.8099;5.5915,-.6588,3.4749;5.739,-.3673,4.3882;4.5895,-1.8535,.9147;5.661,-1.8331,.3447;3.8482,-2.9608,1.0406;4.3219,-3.6801,.5934; Gaussian 16 GINC-IRENE3262 ZOUBRITL MeQHBN2O4 ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(maxstep=10,ReadFC) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:8,1,3,12,16,7,6,5,4,14,13,18,17/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,7.2,8.2,11.1,13.1/rA:19nC3HC3NN2N2BCHHHC3O1OHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s14;s7;s16;s16;s18;/rC:2.6141,1.6513,1.1613;2.6535,2.1792,2.1011;3.1738,.4407,.7672;1.9394,2.0871,.0967;2.0524,1.2078,-.9367;2.7824,.2297,-.5403;4.0216,-.525,1.564;1.1411,3.2883,-.0666;1.4928,3.8374,-.9401;.0931,3.0175,-.2009;1.2511,3.9043,.8248;4.4164,-.1513,3.0738;3.7204,.5219,3.8099;5.5915,-.6588,3.4749;5.739,-.3673,4.3882;4.5895,-1.8535,.9147;5.661,-1.8331,.3447;3.8482,-2.9608,1.0406;4.3219,-3.6801,.5934; nprocshared=64 mem=60GB oldchk=MeQHBFA2trans_rough.chk chk=MeQHBFA2trans.chk # opt=(maxstep=10,ReadFC) freq wb97xd/genecp scrf=(solvent=toluene,pcm 1/6=300,8=10,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBN2O4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFA2trans.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00024 0.00246 0.00606 0.00979 0.01027 0.01515 0.01794 0.01906 0.02024 0.04777 0.04944 0.05442 0.05875 0.06105 0.06123 0.06321 0.09201 0.10384 0.10964 0.12039 0.13202 0.13632 0.14383 0.15162 0.16539 0.18024 0.18984 0.21047 0.22476 0.23985 0.27537 0.28928 0.30329 0.32612 0.35112 0.35368 0.35858 0.36596 0.38169 0.38709 0.41939 0.43296 0.43840 0.45261 0.52602 0.52759 0.54869 0.60583 0.83627 0.89445 -6.80814086e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03654 2.62334 2.51671 2.60492 2.85712 2.56349 2.74398 2.41793 3.01550 3.00007 2.05784 2.05863 2.05624 2.28641 2.53042 1.82938 2.28200 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-1.57646 1.55285 -3.13963 -0.01078 3.13301 -0.02120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000641 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.011426e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 14 16 16 18 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0777 1.3882 1.3318 1.3785 1.5119 1.3565 1.4521 1.2795 1.5957 1.5876 1.089 1.0894 1.0881 1.2099 1.339 0.9681 1.2076 1.3381 0.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 7 7 17 16 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 14 16 16 16 18 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 14 15 17 18 18 19 131.7588 122.9845 105.2508 106.5876 129.7301 123.6649 110.5317 129.6071 119.8545 107.9464 109.6833 119.7826 120.9805 119.2324 109.271 109.5569 108.5463 109.8171 109.8193 109.8084 122.5189 114.7839 122.6929 108.4388 120.8718 115.7774 123.3468 108.4182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 16 16 3 3 12 12 7 13 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 16 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 16 16 16 16 14 14 18 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 13 14 17 18 17 18 15 15 19 179.0369 0.5393 -0.0693 -178.5669 -179.2025 -0.1598 0.0027 179.0454 0.1167 178.7285 -0.2974 -179.526 -178.5673 2.2041 0.0707 -179.079 124.6233 -115.0234 4.8775 -56.4103 63.9429 -176.1562 -0.1149 57.043 -123.6857 -123.7148 55.5564 88.91 -91.7942 -90.3228 88.973 -179.8854 -0.6155 179.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0.000000 1.078579 0.000000 1.390757 2.252182 0.000000 1.333628 2.129770 2.164254 0.000000 2.216736 3.245450 2.179300 1.361546 0.000000 2.223696 3.285419 1.381051 2.136890 1.283249 0.000000 2.622956 3.077888 1.512050 3.648552 3.624090 2.556026 0.000000 2.521324 2.866381 3.596616 1.451441 2.432208 3.503256 5.049504 0.000000 3.233014 3.653160 4.156726 2.082793 2.688486 3.852055 5.629951 1.090088 0.000000 3.174493 3.543639 4.131310 2.088758 2.766759 3.888329 5.576534 1.090693 1.782654 0.000000 2.654545 2.563433 3.961840 2.075064 3.318987 4.208386 5.276437 1.089136 1.782679 1.783070 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-0.01174 -0.12914 0.05441 0.86712 -0.32842 0.00052 -0.00000 -0.00322 0.00098 -0.00265 0.00238 -0.00150 0.00232 0.00473 -0.00362 -0.00030 -0.00116 -0.00222 0.00031 -0.00182 -0.00065 0.00189 -0.00266 -0.00804 0.00466 0.00221 -0.00126 0.00159 -0.00147 0.00087 0.00003 -0.00101 0.00453 0.00259 -0.00934 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10446 0.88454 0.18737 0.22711 0.22245 0.76758 0.45740 0.51626 0.49555 0.44733 0.25146 0.20863 0.17487 0.04975 0.02490 0.14286 0.04211 0.01647 0.01479 0.02358 0.01494 0.00842 0.26769 0.47305 0.01489 -0.05922 0.00498 0.00693 0.01368 1.10439 0.88470 0.20515 0.22448 0.20951 0.75404 0.50581 0.52323 0.49845 0.47039 0.34509 0.26485 0.15528 -0.06043 0.07004 0.20363 0.10335 0.02150 0.01593 0.01794 0.00807 0.00994 1.09540 0.89596 0.27624 0.25973 0.25278 0.87118 0.62853 0.60122 0.58632 0.60971 0.45934 0.35727 0.29079 -0.24341 -0.05040 -0.06639 -0.06314 0.01168 0.00936 0.01503 0.00784 0.00730 1.09597 0.89539 0.24061 0.21467 0.27557 0.93830 0.55374 0.51283 0.62266 0.81058 0.34830 0.18324 0.28879 -0.17285 0.00666 0.01599 0.07283 0.01033 0.00967 0.01973 0.01034 0.00929 1.09583 0.89545 0.21451 0.26871 0.26259 0.91916 0.50547 0.60325 0.59841 0.79523 0.32712 0.33496 0.29766 0.00184 -0.04965 -0.04267 -0.03184 0.01242 0.00607 0.00979 0.01004 0.01085 1.13262 0.85395 0.09129 0.18595 0.19140 0.68781 0.20674 0.39343 0.40574 0.17673 0.04480 0.00443 -0.01691 -0.02162 -0.02433 -0.00324 -0.07666 0.02532 0.01392 0.02327 0.01680 0.01468 1.10433 0.88495 0.21584 0.19018 0.23361 0.74046 0.52153 0.47157 0.55072 0.48071 0.28320 0.17893 0.33407 0.11150 0.00191 0.00410 0.00610 0.01111 0.00441 0.01215 0.01439 0.01595 0.27017 0.47244 0.02119 -0.00497 0.00522 0.00629 0.01043 0.27028 0.47297 0.01721 -0.00692 0.01288 0.00372 0.00532 0.27051 0.48169 0.04007 -0.00116 0.00449 0.00708 0.01079 1.10489 0.88457 0.20784 0.14446 0.24806 0.79216 0.47152 0.37365 0.54681 0.43549 0.06472 0.25742 0.20380 0.10143 0.06485 0.05388 0.03134 0.05315 0.04124 0.01626 0.03855 0.04095 1.08457 0.90868 0.34099 0.28345 0.33811 1.00907 0.70739 0.60676 0.70283 0.86892 0.46222 0.49935 0.45109 -0.00887 0.01768 -0.00345 -0.00206 0.00306 0.00584 0.00247 0.00241 0.00263 1.08452 0.90877 0.30947 0.35719 0.30437 1.00359 0.66814 0.74544 0.66092 0.79218 0.38696 0.61381 0.42316 -0.14314 -0.00896 0.01519 -0.01547 0.00531 0.00167 0.00070 0.00365 0.00216 0.26238 0.35490 0.02360 -0.01522 0.01521 0.01840 0.02990 1.10488 0.88455 0.21803 0.21319 0.17083 0.79287 0.46835 0.51254 0.41141 0.42485 0.10168 0.18285 0.22325 0.17717 0.05158 0.08308 0.04247 0.02468 0.02930 0.02888 0.04018 0.06957 1.08457 0.90868 0.30362 0.36470 0.29370 1.01011 0.64156 0.74920 0.62509 0.87015 0.35584 0.59145 0.46338 -0.04358 -0.00688 0.00695 -0.00349 0.00275 0.00556 0.00087 0.00457 0.00288 1.08452 0.90876 0.34354 0.27769 0.35006 1.00275 0.72455 0.61601 0.73469 0.79373 0.51012 0.34226 0.57905 -0.15248 0.00267 -0.02047 0.00799 0.00144 0.00218 0.00246 0.00181 0.00557 0.26209 0.35428 0.02999 -0.01349 0.01798 0.02524 0.02026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C O O H C O O H -0.282845 0.278003 -0.535330 0.187665 0.037336 -0.045196 0.673899 -0.371720 0.219236 0.224524 0.186535 -0.177037 -0.283150 -0.119629 0.310835 -0.256183 -0.231699 -0.118892 0.303646 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.403176 -0.386825 -0.382243 -0.376869 -0.357495 -0.024344 0.035950 0.037289 0.047353 0.050338 1.654691 2.068324 2.124623 1.994032 2.045228 1.370833 0.353981 1.396028 0.608348 1.344920 6.819047521225D+02 -2.1839 4.7879 2.4807 5.8178 -89.2839 -48.8653 -75.9899 8.0787 14.8377 4.4654 -17.9042 22.5144 -4.6102 8.0787 14.8377 4.4654 -884.9939 -14.4984 -239.6531 -198.7180 25.2647 7.4708 -212.5046 -1.7810 -74.0586 9.9395 -7097.0649 -1018.3341 -1545.5046 562.7026 -574.0567 193.6603 122.1821 -839.6448 134.1585 -1118.3010 -886.5159 -481.7338 62.2849 -337.0159 128.3583 0 -684.1245014 9.133E-9 3.303E-6 -13.3113225,16.7388831,-3.4275606,6.0063245,11.0314824,3.3199415 C01 [X(C5H6B1N3O4)] -0.8592267 1.8837024 0.9759754 -0.000000241 -0.000001084 -0.000000691 -0.000000911 -0.000000041 0.000000892 -0.000000900 0.000000517 -0.000000162 0.000000737 -0.000000655 0.000002298 0.000002204 -0.000000530 0.000006220 -0.000003220 0.000004973 -0.000000013 -0.000001243 -0.000000987 -0.000003763 -0.000001307 0.000002174 0.000003519 -0.000001245 0.000001433 0.000004553 -0.000000014 0.000001149 0.000004026 -0.000000280 -0.000000181 0.000003495 -0.000003135 -0.000000937 0.000006313 0.000006240 -0.000003710 -0.000008725 -0.000000385 -0.000001186 0.000001026 0.000003548 -0.000003522 -0.000004000 0.000007528 0.000001028 -0.000005685 -0.000008400 0.000000897 -0.000000055 0.000002856 -0.000000197 -0.000005890 -0.000001832 0.000000860 -0.000003358 176.8822 AuxInfo=1/0/N:8,1,3,12,16,7,6,5,4,14,13,18,17/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,7.2,8.2,11.1,13.1/rA:19nC3HC3NN2N2BCHHHC3O1OHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s14;s7;s16;s16;s18;/rC:2.6307,1.6433,1.1701;2.6593,2.177,2.1059;3.1868,.433,.7786;1.9687,2.0861,.1028;2.0874,1.2115,-.9274;2.8067,.2305,-.5308;4.0221,-.5477,1.5701;1.1803,3.2943,-.062;1.5615,3.8591,-.9115;.1377,3.029,-.2328;1.2655,3.8895,.8449;4.3804,-.2351,3.0934;3.5327,-.0348,3.9331;5.6902,-.2271,3.3716;5.802,-.0314,4.3131;4.5669,-1.8815,.9035;5.6318,-1.8996,.3344;3.7827,-2.9582,1.031;4.2098,-3.7026,.5828; Gaussian 16 GINC-IRENE3262 ZOUBRITL MeQHBN2O4 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:8,1,3,12,16,7,6,5,4,14,13,18,17/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,7.2,8.2,11.1,13.1/rA:19nC3HC3NN2N2BCHHHC3O1OHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s14;s7;s16;s16;s18;/rC:2.6307,1.6433,1.1701;2.6593,2.177,2.1059;3.1868,.433,.7786;1.9687,2.0861,.1028;2.0873,1.2115,-.9274;2.8067,.2305,-.5308;4.0221,-.5477,1.5701;1.1803,3.2943,-.062;1.5615,3.8591,-.9115;.1377,3.029,-.2328;1.2655,3.8895,.8449;4.3804,-.2351,3.0934;3.5327,-.0348,3.9331;5.6902,-.2271,3.3716;5.802,-.0314,4.3131;4.5669,-1.8815,.9035;5.6318,-1.8996,.3344;3.7827,-2.9582,1.031;4.2098,-3.7026,.5828; MeQHBN2O4 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 14 16 16 18 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0777 1.3882 1.3318 1.3785 1.5119 1.3565 1.4521 1.2795 1.5957 1.5876 1.089 1.0894 1.0881 1.2099 1.339 0.9681 1.2076 1.3381 0.9683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 7 7 17 16 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 14 16 16 16 18 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 14 15 17 18 18 19 131.7588 122.9845 105.2508 106.5876 129.7301 123.6649 110.5317 129.6071 119.8545 107.9464 109.6833 119.7826 120.9805 119.2324 109.271 109.5569 108.5463 109.8171 109.8193 109.8084 122.5189 114.7839 122.6929 108.4388 120.8718 115.7774 123.3468 108.4182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 16 16 3 3 12 12 7 13 7 17 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 16 16 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 16 16 16 16 14 14 18 18 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 13 14 17 18 17 18 15 15 19 19 179.0369 0.5393 -0.0693 -178.5669 -179.2025 -0.1598 0.0027 179.0454 0.1167 178.7285 -0.2974 -179.526 -178.5673 2.2041 0.0707 -179.079 124.6233 -115.0234 4.8775 -56.4103 63.9429 -176.1562 -0.1149 57.043 -123.6857 -123.7148 55.5564 88.91 -91.7942 -90.3228 88.973 -179.8854 -0.6155 179.509 -1.2146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00040 0.00244 0.00694 0.00982 0.00993 0.01536 0.01772 0.01788 0.01933 0.04866 0.04954 0.05410 0.05953 0.06002 0.06253 0.06307 0.09022 0.09920 0.10386 0.11589 0.12795 0.13438 0.14441 0.14662 0.15306 0.17851 0.18853 0.21056 0.22295 0.23200 0.27090 0.28566 0.29246 0.31139 0.34656 0.34844 0.35384 0.35934 0.37540 0.38007 0.40107 0.40471 0.42780 0.44553 0.52121 0.52140 0.54289 0.60717 0.87076 0.88174 Angle between quadratic step and forces= 86.06 degrees. 1 2 0.00022344 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03654 2.62334 2.51671 2.60492 2.85712 2.56349 2.74398 2.41793 3.01550 3.00007 2.05784 2.05863 2.05624 2.28641 2.53042 1.82938 2.28200 2.52855 1.82974 2.29962 2.14648 1.83697 1.86030 2.26422 2.15836 1.92914 2.26207 2.09186 1.88402 1.91434 2.09060 2.11151 2.08100 1.90714 1.91213 1.89449 1.91667 1.91671 1.91652 2.13836 2.00336 2.14140 1.89261 2.10961 2.02070 2.15281 1.89226 3.12478 0.00941 -0.00121 -3.11658 -3.12767 -0.00279 0.00005 3.12493 0.00204 3.11940 -0.00519 -3.13332 -3.11659 0.03847 0.00123 -3.12552 2.17509 -2.00754 0.08513 -0.98455 1.11601 -3.07451 -0.00200 0.99559 -2.15872 -2.15923 0.96964 1.55177 -1.60211 -1.57643 1.55287 -3.13959 -0.01074 3.13302 -0.02120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00006 -0.00000 -0.00005 0.00002 0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00006 -0.00001 -0.00000 -0.00003 -0.00018 -0.00018 -0.00018 -0.00014 -0.00014 -0.00014 -0.00000 -0.00058 -0.00056 -0.00063 -0.00061 -0.00009 -0.00009 -0.00004 -0.00003 -0.00005 -0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00006 -0.00000 -0.00005 0.00002 0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00006 -0.00001 -0.00000 -0.00003 -0.00018 -0.00018 -0.00018 -0.00014 -0.00014 -0.00014 -0.00000 -0.00058 -0.00056 -0.00063 -0.00061 -0.00009 -0.00009 -0.00004 -0.00003 -0.00005 -0.00003 0.00000 0.00001 2.03654 2.62335 2.51670 2.60492 2.85711 2.56348 2.74399 2.41792 3.01553 3.00007 2.05784 2.05863 2.05624 2.28640 2.53042 1.82937 2.28198 2.52856 1.82973 2.29963 2.14648 1.83697 1.86030 2.26422 2.15836 1.92914 2.26207 2.09185 1.88402 1.91434 2.09057 2.11151 2.08103 1.90714 1.91212 1.89449 1.91667 1.91671 1.91652 2.13837 2.00334 2.14140 1.89264 2.10962 2.02069 2.15281 1.89227 3.12477 0.00935 -0.00121 -3.11663 -3.12766 -0.00274 0.00005 3.12497 0.00204 3.11945 -0.00520 -3.13328 -3.11665 0.03846 0.00123 -3.12555 2.17491 -2.00771 0.08495 -0.98469 1.11587 -3.07465 -0.00201 0.99501 -2.15929 -2.15987 0.96903 1.55168 -1.60220 -1.57647 1.55284 -3.13965 -0.01078 3.13302 -0.02119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001343 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.456071e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 14 16 16 18 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0777 1.3882 1.3318 1.3785 1.5119 1.3565 1.4521 1.2795 1.5957 1.5876 1.089 1.0894 1.0881 1.2099 1.339 0.9681 1.2076 1.3381 0.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 7 7 17 16 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 14 16 16 16 18 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 14 15 17 18 18 19 131.7588 122.9845 105.2508 106.5876 129.7301 123.6649 110.5317 129.6071 119.8545 107.9464 109.6833 119.7826 120.9805 119.2324 109.271 109.5569 108.5463 109.8171 109.8193 109.8084 122.5189 114.7839 122.6929 108.4388 120.8718 115.7774 123.3468 108.4182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 16 16 3 3 12 12 7 13 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 16 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 16 16 16 16 14 14 18 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 13 14 17 18 17 18 15 15 19 179.0369 0.5393 -0.0693 -178.5669 -179.2025 -0.1598 0.0027 179.0454 0.1167 178.7285 -0.2974 -179.526 -178.5673 2.2041 0.0707 -179.079 124.6233 -115.0234 4.8775 -56.4103 63.9429 -176.1562 -0.1149 57.043 -123.6857 -123.7148 55.5564 88.91 -91.7942 -90.3228 88.973 -179.8854 -0.6155 179.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.077693 0.000000 1.388213 2.254176 0.000000 1.331784 2.120804 2.161810 0.000000 2.209321 3.234210 2.173814 1.356538 0.000000 2.218085 3.280665 1.378466 2.132366 1.279511 0.000000 2.626049 3.093232 1.511924 3.647822 3.616030 2.548863 0.000000 2.519486 2.852301 3.594423 1.452054 2.430998 3.500289 5.049818 0.000000 3.222763 3.624803 4.151665 2.082793 2.699359 3.855170 5.624312 1.088960 0.000000 3.178656 3.543195 4.130324 2.086680 2.754450 3.878686 5.579611 1.089381 1.782396 0.000000 2.648644 2.542740 3.955159 2.073056 3.314848 4.201949 5.273855 1.088115 1.781384 1.781609 0.000000 3.207592 3.123385 2.688688 4.488691 4.849480 3.978451 1.595734 5.714363 6.383399 6.302291 5.636559 0.000000 3.356144 2.998944 3.207659 4.649300 5.221755 4.530326 2.466996 5.707693 6.520602 6.186113 5.484306 1.209915 0.000000 4.207758 4.070363 3.664178 5.466824 5.790656 4.873705 2.476052 6.673014 7.217215 7.377311 6.550456 1.339039 2.237653 0.000000 4.768658 4.430058 4.421238 6.074992 6.542664 5.701229 3.310377 7.180684 7.772680 7.881399 6.926902 1.884190 2.300939 0.968064 0.000000 4.030382 4.642879 2.697662 4.809803 4.366618 3.101006 1.587571 6.260256 6.729171 6.709901 6.648895 2.746103 3.695722 3.176594 4.071100 0.000000 4.717697 5.347207 3.408284 5.418306 4.882024 3.642387 2.438452 6.851987 7.161170 7.402590 7.269048 3.456696 4.564495 3.467838 4.398818 1.207580 0.000000 4.745460 5.365377 3.452369 5.440300 4.908732 3.682292 2.481600 6.860078 7.428465 7.122462 7.298062 3.467824 4.126811 4.071382 4.838995 1.338052 2.241666 0.000000 5.605043 6.268452 4.264756 6.225926 5.561832 4.321803 3.311111 7.651839 8.150203 7.909615 8.147269 4.284349 5.013536 4.695576 5.470637 1.883236 2.309635 0.968255 0.000000 1.1962136 0.5275588 0.4082388 1 -684.124501411 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3002887817. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.20D-14 1.67D-09 XBig12= 4.74D+01 2.14D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.20D-14 1.67D-09 XBig12= 1.01D+01 4.18D-01. 57 vectors produced by pass 2 Test12= 2.20D-14 1.67D-09 XBig12= 2.57D-01 9.79D-02. 57 vectors produced by pass 3 Test12= 2.20D-14 1.67D-09 XBig12= 3.44D-03 6.18D-03. 57 vectors produced by pass 4 Test12= 2.20D-14 1.67D-09 XBig12= 4.92D-05 9.49D-04. 57 vectors produced by pass 5 Test12= 2.20D-14 1.67D-09 XBig12= 4.45D-07 7.05D-05. 57 vectors produced by pass 6 Test12= 2.20D-14 1.67D-09 XBig12= 3.24D-09 6.89D-06. 35 vectors produced by pass 7 Test12= 2.20D-14 1.67D-09 XBig12= 2.05D-11 3.97D-07. 3 vectors produced by pass 8 Test12= 2.20D-14 1.67D-09 XBig12= 1.30D-13 3.38D-08. 3 vectors produced by pass 9 Test12= 2.20D-14 1.67D-09 XBig12= 8.96D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 440 with 60 vectors. Isotropic polarizability for W= 0.000000 119.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.403176 -0.386825 -0.382243 -0.376869 -0.357495 -0.024344 0.035950 0.037289 0.047353 0.050338 1.654691 2.068325 2.124622 1.994032 2.045228 1.370833 0.353975 1.396033 0.608347 1.344920 6.819047504178D+02 PT24318.400S 2021-03-10T15:29:18.000 -14.51403 -14.48176 -10.42551 -10.41878 -10.36306 -10.34900 -10.31826 -6.89690 -1.23521 -1.23320 -1.22658 -1.14123 -1.13568 -1.05067 -0.93323 -0.85856 -0.79273 -0.75366 -0.74801 -0.71182 -0.66415 -0.63027 -0.61065 -0.60257 -0.59360 -0.58997 -0.56816 -0.55777 -0.54676 -0.53491 -0.52607 -0.52080 -0.48969 -0.48024 -0.44224 -0.42997 -0.42288 -0.40318 -0.38683 -0.38224 -0.37687 -0.35749 -0.02434 0.03595 0.03729 0.04735 0.05034 0.05535 0.06484 0.07352 0.07482 0.07748 0.08809 0.09747 0.10185 0.10971 0.11517 0.12461 0.13306 0.13716 0.14609 0.14842 0.15247 0.15542 0.16390 0.16727 0.17360 0.17577 0.18271 0.19011 0.19463 0.19946 0.21024 0.21762 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-0.00065 0.00189 -0.00266 -0.00804 0.00466 0.00221 -0.00126 0.00159 -0.00147 0.00087 0.00003 -0.00101 0.00453 0.00259 -0.00934 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10446 0.88454 0.18737 0.22711 0.22245 0.76758 0.45740 0.51626 0.49555 0.44733 0.25146 0.20863 0.17487 0.04975 0.02490 0.14286 0.04211 0.01647 0.01479 0.02358 0.01494 0.00842 0.26769 0.47305 0.01489 -0.05922 0.00498 0.00693 0.01368 1.10439 0.88470 0.20515 0.22448 0.20951 0.75404 0.50581 0.52323 0.49845 0.47039 0.34509 0.26485 0.15528 -0.06043 0.07004 0.20363 0.10335 0.02150 0.01593 0.01794 0.00807 0.00994 1.09540 0.89596 0.27624 0.25973 0.25278 0.87118 0.62853 0.60122 0.58632 0.60971 0.45934 0.35727 0.29079 -0.24341 -0.05040 -0.06639 -0.06314 0.01168 0.00936 0.01503 0.00784 0.00730 1.09597 0.89539 0.24061 0.21467 0.27557 0.93830 0.55374 0.51283 0.62266 0.81058 0.34830 0.18324 0.28879 -0.17285 0.00666 0.01599 0.07283 0.01033 0.00967 0.01973 0.01034 0.00929 1.09583 0.89545 0.21451 0.26871 0.26259 0.91916 0.50547 0.60325 0.59841 0.79523 0.32712 0.33496 0.29766 0.00184 -0.04965 -0.04267 -0.03184 0.01242 0.00607 0.00979 0.01004 0.01085 1.13262 0.85395 0.09129 0.18595 0.19140 0.68781 0.20674 0.39343 0.40574 0.17673 0.04480 0.00443 -0.01691 -0.02162 -0.02433 -0.00324 -0.07666 0.02532 0.01392 0.02327 0.01680 0.01468 1.10433 0.88495 0.21584 0.19018 0.23361 0.74046 0.52153 0.47157 0.55072 0.48071 0.28320 0.17893 0.33407 0.11150 0.00191 0.00410 0.00610 0.01111 0.00441 0.01215 0.01439 0.01595 0.27017 0.47244 0.02119 -0.00497 0.00522 0.00629 0.01043 0.27028 0.47297 0.01721 -0.00692 0.01288 0.00372 0.00532 0.27051 0.48169 0.04007 -0.00116 0.00449 0.00708 0.01079 1.10489 0.88457 0.20784 0.14446 0.24806 0.79216 0.47152 0.37365 0.54681 0.43549 0.06472 0.25742 0.20380 0.10143 0.06485 0.05388 0.03134 0.05315 0.04124 0.01626 0.03855 0.04095 1.08457 0.90868 0.34099 0.28345 0.33811 1.00907 0.70739 0.60676 0.70283 0.86892 0.46222 0.49935 0.45109 -0.00887 0.01768 -0.00345 -0.00206 0.00306 0.00584 0.00247 0.00241 0.00263 1.08452 0.90877 0.30947 0.35719 0.30437 1.00359 0.66814 0.74544 0.66092 0.79218 0.38696 0.61381 0.42316 -0.14314 -0.00896 0.01519 -0.01547 0.00531 0.00167 0.00070 0.00365 0.00216 0.26238 0.35490 0.02360 -0.01522 0.01521 0.01840 0.02990 1.10488 0.88455 0.21803 0.21319 0.17083 0.79287 0.46835 0.51254 0.41141 0.42485 0.10168 0.18285 0.22325 0.17717 0.05158 0.08308 0.04247 0.02468 0.02930 0.02888 0.04018 0.06957 1.08457 0.90868 0.30362 0.36470 0.29370 1.01011 0.64156 0.74920 0.62509 0.87015 0.35584 0.59145 0.46338 -0.04358 -0.00688 0.00695 -0.00349 0.00275 0.00556 0.00087 0.00457 0.00288 1.08452 0.90876 0.34354 0.27769 0.35006 1.00275 0.72455 0.61601 0.73469 0.79373 0.51012 0.34226 0.57905 -0.15248 0.00267 -0.02047 0.00799 0.00144 0.00218 0.00246 0.00181 0.00557 0.26209 0.35428 0.02999 -0.01349 0.01798 0.02524 0.02026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C O O H C O O H -0.282845 0.278003 -0.535330 0.187665 0.037336 -0.045196 0.673898 -0.371720 0.219236 0.224524 0.186535 -0.177037 -0.283150 -0.119629 0.310835 -0.256183 -0.231698 -0.118892 0.303646 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 16 17 18 C C N N N B C C O O C O O -0.004841 -0.535330 0.187665 0.037336 -0.045196 0.673898 0.258575 -0.177037 -0.283150 0.191206 -0.256183 -0.231698 0.184754 0.00000 114.330 -29.708 125.286 11.619 -2.668 118.991 114.193 -18.496 112.185 1.665 2.183 116.713 -11.1372 -7.7897 -6.1494 -0.0009 -0.0005 0.0002 18.8197 39.4656 45.9866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8180 39.3715 45.6564 54.6003 74.1975 92.6963 109.7361 167.2092 234.1385 256.7945 277.2985 312.5845 410.8461 499.3722 535.4153 620.0097 637.4369 652.6566 676.9479 712.0667 720.3695 744.0592 758.1240 890.4666 923.9982 993.4564 1026.8976 1083.3999 1093.1398 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