Gaussian 16 GINC-IRENE3275 ZOUBRITL Me_H-H- DZ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 120.9033 -1 1 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s12;/rC:-.4304,.6703,.6079;.9201,.9893,.7399;1.4589,2.2372,.4021;.5263,3.2078,-.0381;-.8298,2.898,-.1705;-1.3135,1.6292,.1359;-.7833,-.3251,.8615;1.601,.2184,1.0904;-1.5247,3.6538,-.5223;-2.3691,1.405,.0153;.9898,4.5142,-.3919;3.0742,2.5146,.5011;.2576,5.2117,-1.4241;-.7127,5.6245,-1.0859;.863,6.0517,-1.7787;.0697,4.5475,-2.2704;1.242,5.3781,.7468;1.835,6.2427,.4297;.3004,5.749,1.1956;1.8073,4.8386,1.5045;3.1988,3.5355,1.1508;3.5923,1.6777,1.1519;3.6367,2.7784,-.5022; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_H-H-.log NProcShared=64 Mem=60GB Chk=Me_H-H-_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 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 Me_H-H- DZ 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3938 1.3864 1.0862 1.4006 1.0867 1.4162 1.6419 1.3974 1.4306 1.3921 1.0852 1.0859 1.445 1.4514 1.2165 1.18 1.18 1.1073 1.0945 1.0922 1.0953 1.107 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.4155 120.1598 120.4204 123.6277 118.3793 117.9556 115.6097 120.9603 123.424 121.1061 119.3006 119.5649 121.225 119.8478 118.9266 118.9482 120.9496 120.0986 116.9555 113.9422 111.1693 105.9413 110.2045 117.096 104.8141 102.5708 114.7201 113.9407 108.7603 110.3114 107.3101 108.2241 108.1056 109.6855 111.6991 109.9589 108.2597 108.154 108.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -0.9361 -178.6616 178.3122 0.5866 -1.2167 179.4756 179.5371 0.2293 2.7519 -176.3863 -179.5135 1.3482 -2.5142 179.4349 176.6004 -1.4505 -128.832 -15.9731 117.5649 52.099 164.958 -61.504 0.5408 -179.1864 178.5867 -1.1405 148.7778 -79.2257 -29.3036 102.693 1.4013 -179.2849 -178.869 0.4448 75.5812 -164.7741 -46.37 -57.6671 61.9776 -179.6183 164.9706 -74.9951 46.1556 -60.2954 59.7388 -179.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.00801 0.00963 0.01176 0.01651 0.02067 0.02099 0.02148 0.02184 0.02227 0.02235 0.02267 0.03214 0.04658 0.05955 0.07131 0.07332 0.07358 0.07674 0.07843 0.15367 0.15473 0.15834 0.15976 0.15999 0.16001 0.16018 0.16032 0.16062 0.16096 0.16167 0.16340 0.16593 0.20254 0.20998 0.21838 0.22024 0.22754 0.23195 0.24105 0.24964 0.26295 0.29198 0.32901 0.32959 0.34193 0.34296 0.34575 0.34996 0.35246 0.35269 0.35347 0.35434 0.37903 0.38437 0.39788 0.41478 0.44187 0.45152 0.46459 0.47321 0.48399 0.61646 -4.10508179e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63792 2.62244 2.05591 2.65065 2.05756 2.68891 3.08277 2.65157 2.69410 2.63402 2.05206 2.05543 2.72483 2.74111 2.34565 2.33405 2.32595 2.09532 2.07135 2.06695 2.07246 2.09311 2.05919 2.07719 2.10163 2.10426 2.16968 2.06936 2.04374 2.01149 2.07317 2.19823 2.11050 2.08658 2.08578 2.11843 2.09684 2.06790 2.07898 2.11209 2.09210 2.05159 2.01219 1.94785 1.92835 1.89715 1.95016 1.87678 1.89127 1.91879 1.99274 1.89879 1.92733 1.86893 1.88594 1.88666 1.91384 1.95437 1.91631 1.88310 1.89110 1.90381 -0.00110 -3.11120 3.12433 0.01423 -0.01057 3.13518 -3.13596 0.00978 0.01012 -3.10717 3.12064 0.00335 -0.00775 -3.12149 3.10753 -0.00621 -1.65345 0.40203 2.52262 1.51530 -2.71240 -0.59182 -0.00336 3.13190 3.11039 -0.03753 2.83228 -1.09665 -0.28186 2.07239 0.01282 -3.13287 -3.12254 0.01495 1.27475 -2.92226 -0.85435 -1.10677 0.97940 3.04731 2.86477 -1.32867 0.78887 -1.01862 1.07112 -3.09452 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -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 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00004 -0.00001 -0.00009 -0.00000 0.00002 -0.00000 -0.00005 -0.00001 -0.00011 -0.00006 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00001 -0.00000 -0.00001 -0.00007 0.00007 -0.00005 -0.00005 0.00005 0.00004 -0.00007 -0.00005 0.00008 -0.00002 0.00005 -0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00003 0.00015 -0.00002 -0.00011 -0.00001 0.00008 0.00008 0.00011 0.00010 0.00003 -0.00006 0.00001 -0.00009 -0.00009 -0.00016 -0.00009 -0.00015 -0.00001 0.00009 0.00006 0.00016 0.00013 0.00004 0.00020 0.00006 -0.00003 0.00013 0.00012 0.00013 0.00002 0.00003 -0.00000 -0.00007 0.00009 0.00002 -0.00013 -0.00004 -0.00015 -0.00005 0.00008 0.00010 0.00017 0.00010 0.00012 0.00019 -0.00017 -0.00021 -0.00014 -0.00025 -0.00029 -0.00022 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00006 -0.00001 0.00003 0.00015 -0.00001 -0.00002 0.00000 0.00006 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00004 -0.00005 0.00009 -0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00008 0.00001 -0.00006 -0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00003 0.00001 -0.00003 -0.00000 0.00003 -0.00011 0.00005 -0.00001 0.00004 -0.00004 -0.00008 -0.00000 -0.00005 -0.00002 0.00006 -0.00006 0.00002 0.00001 -0.00008 0.00005 -0.00004 0.00009 0.00012 0.00018 0.00021 0.00010 0.00006 0.00006 0.00001 -0.00003 -0.00003 -0.00016 -0.00006 -0.00018 -0.00008 -0.00001 -0.00001 0.00001 0.00002 0.00012 0.00005 0.00002 -0.00006 0.00012 0.00008 0.00006 0.00009 0.00005 0.00002 -0.00011 -0.00003 -0.00003 -0.00004 0.00004 0.00004 -0.00002 -0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00005 0.00002 0.00006 -0.00002 -0.00001 -0.00000 0.00000 -0.00004 -0.00013 -0.00004 -0.00003 0.00003 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00008 0.00005 -0.00005 0.00007 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00008 -0.00011 -0.00007 0.00003 0.00006 -0.00009 -0.00002 0.00009 0.00000 0.00003 0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00012 0.00003 0.00004 -0.00001 0.00010 0.00005 0.00001 -0.00001 -0.00005 -0.00007 -0.00009 -0.00023 -0.00004 -0.00019 0.00009 0.00021 0.00024 0.00037 0.00023 0.00010 0.00026 0.00007 -0.00006 0.00010 -0.00004 0.00008 -0.00016 -0.00004 -0.00001 -0.00008 0.00011 0.00004 -0.00001 0.00001 -0.00013 -0.00011 0.00020 0.00019 0.00023 0.00019 0.00017 0.00021 -0.00027 -0.00024 -0.00016 -0.00029 -0.00025 -0.00018 2.63790 2.62244 2.05591 2.65068 2.05756 2.68893 3.08272 2.65159 2.69416 2.63400 2.05206 2.05543 2.72483 2.74106 2.34552 2.33401 2.32592 2.09535 2.07134 2.06694 2.07248 2.09311 2.05918 2.07719 2.10163 2.10425 2.16966 2.06937 2.04375 2.01153 2.07309 2.19828 2.11045 2.08664 2.08576 2.11845 2.09682 2.06790 2.07900 2.11207 2.09211 2.05160 2.01227 1.94774 1.92828 1.89718 1.95022 1.87669 1.89125 1.91888 1.99274 1.89882 1.92737 1.86890 1.88590 1.88666 1.91385 1.95437 1.91635 1.88312 1.89098 1.90384 -0.00106 -3.11120 3.12443 0.01428 -0.01056 3.13517 -3.13601 0.00971 0.01003 -3.10740 3.12060 0.00317 -0.00766 -3.12128 3.10778 -0.00584 -1.65322 0.40213 2.52289 1.51537 -2.71247 -0.59172 -0.00341 3.13198 3.11023 -0.03757 2.83227 -1.09673 -0.28175 2.07243 0.01282 -3.13286 -3.12267 0.01484 1.27495 -2.92207 -0.85412 -1.10658 0.97958 3.04753 2.86450 -1.32891 0.78871 -1.01891 1.07087 -3.09470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001068 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.021661e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3959 1.3877 1.0879 1.4027 1.0888 1.4229 1.6313 1.4031 1.4257 1.3939 1.0859 1.0877 1.4419 1.4505 1.2413 1.2351 1.2308 1.1088 1.0961 1.0938 1.0967 1.1076 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.0141 120.4143 120.565 124.3136 118.5657 117.0975 115.25 118.784 125.9494 120.9225 119.552 119.5065 121.3771 120.14 118.482 119.1171 121.0139 119.8686 117.5472 115.29 111.6036 110.4862 108.6986 111.7359 107.5313 108.3619 109.9388 114.1757 108.7926 110.428 107.0818 108.0565 108.0977 109.6548 111.9772 109.7962 107.8938 108.3523 109.0803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.0628 -178.2584 179.0106 0.8151 -0.6054 179.6324 -179.6774 0.5603 0.5798 -178.0277 178.7996 0.1921 -0.4438 -178.8481 178.0486 -0.3557 -94.7357 23.0349 144.5356 86.8201 -155.4093 -33.9086 -0.1927 179.4448 178.2123 -2.1502 162.2776 -62.8335 -16.1495 118.7394 0.7347 -179.5003 -178.9086 0.8564 73.038 -167.4331 -48.9506 -63.4132 56.1157 174.5982 164.1394 -76.1271 45.1992 -58.3627 61.3708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 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0.00274 0.00175 0.00029 -0.00064 -0.00016 0.00003 0.00020 -0.01981 -0.14333 -0.21064 0.06973 0.04473 0.02329 -0.01205 -0.00437 -0.02004 0.01179 -0.03340 -0.22357 -0.30661 0.10174 0.07487 0.11171 0.03075 -0.07151 -0.01502 0.26646 -0.00191 0.00073 0.00517 -0.00028 -0.00036 0.00046 -0.00139 0.00105 -0.00239 -0.00082 -0.00176 -0.00410 -0.00358 0.00175 0.00096 0.00025 -0.00067 0.00128 -0.00099 -0.00135 -0.00308 0.00034 -0.00184 -0.00276 -0.00112 -0.00008 -0.00034 0.00012 0.00060 0.00118 0.02505 -0.03839 0.22753 0.09555 0.02835 0.03625 -0.01337 0.00819 0.01770 -0.01420 -0.00529 -0.05743 0.32449 0.13592 0.07595 0.10563 -0.07468 -0.08088 -0.00897 0.12842 -0.00182 -0.00275 -0.00338 0.00014 -0.00117 0.00146 -0.00018 0.00149 -0.00026 -0.00360 -0.00180 0.00244 -0.00122 -0.00369 -0.00097 0.00012 0.00091 -0.00053 -0.00126 0.00178 -0.00215 -0.00137 0.00592 0.00039 -0.00060 0.00078 0.00021 -0.00053 -0.00060 0.00058 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ 1.99652 0.67203 0.74922 0.71117 0.60373 0.48450 0.20555 0.24637 0.42318 0.00390 0.00674 0.00352 0.01061 0.01044 1.99655 0.67563 0.73373 0.72979 0.58414 0.52819 0.21072 0.27813 0.42710 0.00265 0.00571 0.00521 0.00972 0.01298 1.99682 0.68045 0.78411 0.69367 0.53568 0.56522 0.13956 0.14741 0.31839 0.00330 0.00635 0.00502 0.00670 0.01208 1.99654 0.67952 0.74797 0.66971 0.60627 0.43329 0.15723 0.14258 0.37009 0.00491 0.00857 0.00848 0.01909 0.01574 1.99651 0.67035 0.72786 0.72800 0.61484 0.48664 0.21660 0.22747 0.44984 0.00261 0.00570 0.00521 0.00908 0.01108 1.99650 0.67191 0.72117 0.73509 0.60802 0.49756 0.26241 0.22284 0.41643 0.00469 0.00342 0.00669 0.01152 0.00931 0.53584 0.37462 0.00244 0.00655 0.00309 0.53489 0.37929 0.00456 0.00417 0.00329 0.53491 0.37771 0.00418 0.00465 0.00377 0.53590 0.37141 0.00688 0.00234 0.00292 1.99713 0.75356 0.93039 0.76291 0.82223 0.82232 0.54688 0.33539 0.42672 0.00694 0.00629 0.01136 0.00651 0.00894 1.99614 0.49483 0.51289 0.53799 0.52158 0.29327 0.22287 0.20568 0.24305 0.00895 0.00432 0.00831 0.01063 0.00744 1.99636 0.65805 0.69306 0.70351 0.68922 0.54006 0.28635 0.30566 0.27667 0.00833 0.00956 0.01136 0.00638 0.01221 0.52879 0.38580 0.00539 0.00270 0.00263 0.53131 0.34894 0.00324 0.00491 0.00259 0.52980 0.33726 0.00242 0.00363 0.00480 1.99641 0.65877 0.71366 0.69391 0.67747 0.54502 0.31212 0.29266 0.25996 0.00570 0.01285 0.01292 0.00363 0.01135 0.53252 0.36118 0.00367 0.00469 0.00242 0.52994 0.39274 0.00451 0.00267 0.00346 0.51620 0.31908 0.00472 0.00430 0.00353 0.50640 0.69727 0.00096 0.00155 0.00304 0.50825 0.70688 0.00151 0.00292 0.00102 0.50728 0.68351 0.00120 0.00194 0.00245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H H H -0.127478 -0.200257 0.105239 0.140020 -0.151793 -0.167567 0.077462 0.073797 0.074784 0.080550 -0.437582 -0.067945 -0.196758 0.074693 0.109011 0.122080 -0.196431 0.095513 0.066675 0.152170 -0.209216 -0.220579 -0.196387 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.270580 -0.263743 -0.248718 -0.222546 -0.193824 0.153633 0.155361 0.228217 0.250462 0.273621 1.111770 1.185330 0.800993 1.096057 1.392873 1.289425 1.394308 0.945448 0.966149 0.995972 3.895287452125D+02 -11.4587 -11.5756 -2.7268 16.5146 -104.7979 -94.9732 -71.0377 -29.5708 -6.6035 -7.6465 -14.5283 -4.7036 19.2319 -29.5708 -6.6035 -7.6465 -279.6844 -669.5154 -35.1348 -127.5813 -298.5352 -35.5018 -59.4513 -210.0335 -30.0577 -15.4671 -1517.4874 -4922.7933 -325.3922 -845.8432 -199.8710 -709.4642 -24.2532 -130.4435 26.9774 -1239.4890 -273.1578 -869.2720 -46.7039 -76.0456 -202.8775 0 -392.2193015 6.082E-9 2.256E-5 -10.8014572,-3.4969974,14.2984546,-21.9851532,-4.9095747,-5.6849611 C01 [X(C8H13B1N1)] -3.3648184 1.241599 -0.9117907 0.000001314 0.000012812 0.000020068 -0.000005482 -0.000021401 0.000002096 0.000006723 -0.000000623 -0.000019961 -0.000002557 -0.000009937 0.000010167 -0.000018398 0.000005002 0.000037397 -0.000008847 0.000020777 0.000035423 -0.000010848 0.000010926 0.000029233 0.000001367 -0.000004296 -0.000019734 -0.000009856 0.000016704 0.000040317 -0.000016063 0.000019514 0.000059574 0.000009396 0.000019646 -0.000006556 0.000009444 -0.000013450 -0.000029796 -0.000005570 0.000001102 0.000015774 -0.000011436 0.000016174 0.000032414 -0.000018506 0.000000841 0.000001318 -0.000040831 0.000008753 0.000019942 0.000003970 -0.000010958 -0.000023173 0.000029874 -0.000009506 -0.000021225 0.000035803 0.000001691 0.000001104 0.000036847 -0.000001353 -0.000030770 0.000028139 -0.000034532 -0.000062874 -0.000002904 -0.000013789 -0.000047184 -0.000011578 -0.000014098 -0.000043554 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s12;/rC:-.4225,.667,.62;.9069,1.0443,.8176;1.4309,2.3006,.4792;.499,3.2143,-.0878;-.8401,2.8467,-.2888;-1.3037,1.5777,.0542;-.7578,-.3316,.8918;1.5986,.3146,1.2353;-1.5426,3.5571,-.7142;-2.345,1.316,-.1198;.9392,4.5098,-.4884;3.019,2.5815,.7251;.0964,5.2498,-1.3946;-.8275,5.6505,-.9305;.6602,6.1067,-1.7811;-.1944,4.6237,-2.243;1.4426,5.3512,.5805;2.0069,6.1899,.1551;.6244,5.7702,1.1984;2.1123,4.7757,1.2189;3.1981,3.1302,1.8239;3.6135,1.4991,.7484;3.4952,3.3032,-.1509; Gaussian 16 GINC-IRENE3275 ZOUBRITL Me_H-H- DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s12;/rC:-.4225,.667,.62;.9069,1.0443,.8176;1.4309,2.3006,.4792;.499,3.2143,-.0878;-.8401,2.8467,-.2888;-1.3037,1.5777,.0542;-.7578,-.3316,.8918;1.5986,.3146,1.2353;-1.5426,3.5571,-.7142;-2.345,1.316,-.1198;.9392,4.5098,-.4884;3.019,2.5815,.7251;.0964,5.2498,-1.3946;-.8275,5.6505,-.9305;.6602,6.1067,-1.7811;-.1944,4.6237,-2.243;1.4426,5.3512,.5805;2.0069,6.1899,.1551;.6244,5.7702,1.1984;2.1124,4.7757,1.2189;3.1981,3.1302,1.8239;3.6135,1.4991,.7484;3.4952,3.3032,-.1509; Me_H-H- DZ Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3959 1.3877 1.0879 1.4027 1.0888 1.4229 1.6313 1.4031 1.4257 1.3939 1.0859 1.0877 1.4419 1.4505 1.2413 1.2351 1.2308 1.1088 1.0961 1.0938 1.0967 1.1076 1.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.0141 120.4143 120.565 124.3136 118.5657 117.0975 115.25 118.784 125.9494 120.9225 119.552 119.5065 121.3771 120.14 118.482 119.1171 121.0139 119.8686 117.5472 115.29 111.6036 110.4862 108.6986 111.7359 107.5313 108.3619 109.9388 114.1757 108.7926 110.428 107.0818 108.0565 108.0977 109.6548 111.9772 109.7962 107.8938 108.3523 109.0803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -0.0628 -178.2584 179.0106 0.8151 -0.6054 179.6324 -179.6774 0.5603 0.5798 -178.0277 178.7996 0.1921 -0.4438 -178.8481 178.0486 -0.3557 -94.7357 23.0349 144.5356 86.8201 -155.4093 -33.9086 -0.1927 179.4448 178.2123 -2.1502 162.2776 -62.8335 -16.1495 118.7394 0.7347 -179.5003 -178.9086 0.8564 73.038 -167.4331 -48.9506 -63.4132 56.1157 174.5982 164.1394 -76.1271 45.1992 -58.3627 61.3708 -177.3029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00395 0.00604 0.00748 0.01136 0.01414 0.01697 0.01751 0.02047 0.02187 0.02331 0.02605 0.02793 0.03256 0.04322 0.05421 0.05775 0.06350 0.06427 0.06519 0.07004 0.10502 0.11100 0.11901 0.12127 0.12470 0.12793 0.12989 0.13565 0.14253 0.16530 0.16883 0.17122 0.17566 0.18214 0.18571 0.18744 0.19202 0.19782 0.20088 0.20743 0.21121 0.23218 0.24545 0.26807 0.30289 0.30638 0.33547 0.33812 0.34515 0.34993 0.35580 0.35856 0.36084 0.36193 0.36585 0.38765 0.39798 0.40657 0.46200 0.47860 0.50398 0.52805 0.60204 Angle between quadratic step and forces= 66.09 degrees. 1 2 0.00030479 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63792 2.62244 2.05591 2.65065 2.05756 2.68891 3.08277 2.65157 2.69410 2.63402 2.05206 2.05543 2.72483 2.74111 2.34565 2.33405 2.32595 2.09532 2.07135 2.06695 2.07246 2.09311 2.05919 2.07719 2.10163 2.10426 2.16968 2.06936 2.04374 2.01149 2.07317 2.19823 2.11050 2.08658 2.08578 2.11843 2.09684 2.06790 2.07898 2.11209 2.09210 2.05159 2.01219 1.94785 1.92835 1.89715 1.95016 1.87678 1.89127 1.91879 1.99274 1.89879 1.92733 1.86893 1.88594 1.88666 1.91384 1.95437 1.91631 1.88310 1.89110 1.90381 -0.00110 -3.11120 3.12433 0.01423 -0.01057 3.13518 -3.13596 0.00978 0.01012 -3.10717 3.12064 0.00335 -0.00775 -3.12149 3.10753 -0.00621 -1.65345 0.40203 2.52262 1.51530 -2.71240 -0.59182 -0.00336 3.13190 3.11039 -0.03753 2.83228 -1.09665 -0.28186 2.07239 0.01282 -3.13287 -3.12254 0.01495 1.27475 -2.92226 -0.85435 -1.10677 0.97940 3.04731 2.86477 -1.32867 0.78887 -1.01862 1.07112 -3.09452 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -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 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00005 0.00001 0.00009 -0.00003 -0.00000 -0.00000 0.00001 -0.00003 -0.00013 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00006 0.00005 -0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00010 -0.00010 0.00002 0.00007 -0.00010 0.00003 0.00008 -0.00000 0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00005 0.00002 -0.00013 0.00002 -0.00000 -0.00004 0.00006 0.00003 0.00006 0.00004 -0.00001 -0.00003 -0.00011 -0.00028 -0.00007 -0.00025 0.00017 0.00022 0.00035 0.00040 0.00038 0.00020 0.00036 0.00018 0.00001 0.00017 -0.00012 -0.00000 -0.00017 -0.00005 -0.00004 -0.00017 0.00002 -0.00012 -0.00000 0.00002 -0.00011 -0.00009 0.00021 0.00019 0.00022 0.00028 0.00026 0.00029 -0.00035 -0.00030 -0.00023 -0.00045 -0.00040 -0.00034 -0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00005 0.00001 0.00009 -0.00003 -0.00000 -0.00000 0.00001 -0.00003 -0.00013 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00006 0.00005 -0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00010 -0.00010 0.00002 0.00007 -0.00010 0.00003 0.00008 -0.00000 0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00005 0.00002 -0.00013 0.00002 -0.00000 -0.00004 0.00006 0.00003 0.00006 0.00004 -0.00001 -0.00003 -0.00011 -0.00028 -0.00007 -0.00025 0.00017 0.00022 0.00035 0.00040 0.00038 0.00020 0.00036 0.00018 0.00001 0.00017 -0.00012 -0.00000 -0.00017 -0.00005 -0.00004 -0.00017 0.00002 -0.00012 -0.00000 0.00002 -0.00011 -0.00009 0.00021 0.00019 0.00022 0.00028 0.00026 0.00029 -0.00035 -0.00030 -0.00023 -0.00045 -0.00040 -0.00034 2.63789 2.62245 2.05591 2.65069 2.05755 2.68890 3.08272 2.65158 2.69419 2.63399 2.05206 2.05543 2.72484 2.74107 2.34552 2.33402 2.32593 2.09535 2.07135 2.06694 2.07248 2.09311 2.05918 2.07720 2.10164 2.10423 2.16966 2.06940 2.04373 2.01151 2.07311 2.19828 2.11048 2.08663 2.08574 2.11843 2.09681 2.06792 2.07899 2.11207 2.09212 2.05155 2.01224 1.94775 1.92824 1.89717 1.95023 1.87667 1.89130 1.91888 1.99274 1.89881 1.92737 1.86891 1.88591 1.88666 1.91386 1.95438 1.91635 1.88312 1.89097 1.90383 -0.00110 -3.11123 3.12439 0.01425 -0.01050 3.13522 -3.13597 0.00975 0.01001 -3.10745 3.12057 0.00311 -0.00758 -3.12127 3.10788 -0.00581 -1.65307 0.40224 2.52299 1.51548 -2.71239 -0.59165 -0.00348 3.13190 3.11022 -0.03758 2.83224 -1.09683 -0.28185 2.07227 0.01282 -3.13285 -3.12266 0.01485 1.27496 -2.92207 -0.85413 -1.10649 0.97966 3.04761 2.86443 -1.32897 0.78864 -1.01907 1.07072 -3.09486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001160 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.364424e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3959 1.3877 1.0879 1.4027 1.0888 1.4229 1.6313 1.4031 1.4257 1.3939 1.0859 1.0877 1.4419 1.4505 1.2413 1.2351 1.2308 1.1088 1.0961 1.0938 1.0967 1.1076 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.0141 120.4143 120.565 124.3136 118.5657 117.0975 115.25 118.784 125.9494 120.9225 119.552 119.5065 121.3771 120.14 118.482 119.1171 121.0139 119.8686 117.5472 115.29 111.6036 110.4862 108.6986 111.7359 107.5313 108.3619 109.9388 114.1757 108.7926 110.428 107.0818 108.0565 108.0977 109.6548 111.9772 109.7962 107.8938 108.3523 109.0803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.0628 -178.2584 179.0106 0.8151 -0.6054 179.6324 -179.6774 0.5603 0.5798 -178.0277 178.7996 0.1921 -0.4438 -178.8481 178.0486 -0.3557 -94.7357 23.0349 144.5356 86.8201 -155.4093 -33.9086 -0.1927 179.4448 178.2123 -2.1502 162.2776 -62.8335 -16.1495 118.7394 0.7347 -179.5003 -178.9086 0.8564 73.038 -167.4331 -48.9506 -63.4132 56.1157 174.5982 164.1394 -76.1271 45.1992 -58.3627 61.3708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.395929 0.000000 2.474600 1.402665 0.000000 2.799785 2.386398 1.422910 0.000000 2.398150 2.743076 2.458754 1.403150 0.000000 1.387738 2.398665 2.860259 2.438919 1.393862 0.000000 1.087940 2.160994 3.448125 3.887524 3.391474 2.155207 0.000000 2.141886 1.088816 2.131743 3.371672 3.831674 3.378383 2.467435 0.000000 3.374497 3.828886 3.441611 2.162902 1.085905 2.136740 4.279869 4.917498 0.000000 2.159707 3.395128 3.947837 3.419458 2.153133 1.087689 2.501421 4.288458 2.453460 0.000000 4.224871 3.703510 2.461347 1.425659 2.443732 3.731234 5.312627 4.583194 2.667984 4.595843 0.000000 3.939515 2.613867 1.631331 2.722384 3.998840 4.488052 4.772621 2.723343 4.881737 5.575553 3.084829 0.000000 5.032856 4.820441 3.740256 2.452153 2.806227 4.188519 6.091770 5.790472 2.452463 4.802076 1.441919 4.489360 0.000000 5.234775 5.223083 4.278913 2.899096 2.876331 4.217112 6.253888 6.248895 2.222691 4.663403 2.148973 5.191840 1.108796 0.000000 6.043753 5.695710 4.493169 3.355430 3.886570 5.266563 7.113830 6.597539 3.534255 5.894149 2.073376 4.926613 1.096110 1.773380 0.000000 4.889178 4.836509 3.930447 2.666847 2.719155 3.973169 5.890670 5.820833 2.300601 4.480385 2.091992 4.827578 1.093781 1.782582 1.772756 0.000000 5.042036 4.346587 3.052292 2.429693 3.498479 4.696667 6.101933 5.081447 3.715734 5.578451 1.450531 3.190209 2.392345 2.743389 2.599961 3.343769 0.000000 6.051472 5.303381 3.944993 3.344675 4.413601 5.678261 7.121554 5.987721 4.504065 6.539816 2.092110 3.790735 2.633497 3.082818 2.359962 3.612373 1.096700 0.000000 5.241510 4.749635 3.633953 2.864050 3.592209 4.754390 6.263940 5.542053 3.640354 5.513175 2.129180 4.015718 2.696896 2.579742 2.998679 3.718633 1.107627 1.782147 0.000000 4.864752 3.941799 2.671634 2.597774 3.835574 4.822162 5.867695 4.490671 4.310551 5.799099 2.088553 2.425007 3.334541 3.745428 3.588902 4.162789 1.089674 1.772760 1.789781 0.000000 4.541502 3.257797 2.370515 3.308574 4.566281 5.080124 5.338716 3.291269 5.394294 6.147723 3.514627 1.241264 4.946911 5.490376 5.319429 5.502635 3.092063 3.683136 3.739585 2.062182 0.000000 4.122878 2.745444 2.340661 3.652562 4.767223 4.966534 4.741369 2.387484 5.741092 6.024161 4.212544 1.235126 5.570479 6.306768 6.029080 5.762930 4.424922 4.993636 5.232545 3.634720 1.997475 0.000000 4.784538 3.569278 2.379787 2.998170 4.361463 5.103756 5.690965 3.801369 5.075571 6.169043 2.846535 1.230842 4.109510 4.980318 4.307467 4.442235 2.990426 3.262151 4.018504 2.440733 2.004563 2.019249 0.000000 2.0192286 1.1798240 0.8022891 1 -392.219301500 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=516791550. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.63D-15 1.39D-09 XBig12= 6.18D+01 4.09D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 5.22D+00 4.15D-01. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 9.73D-02 5.66D-02. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 9.68D-04 3.52D-03. 69 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 5.71D-06 1.88D-04. 69 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 2.56D-08 1.91D-05. 47 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 1.11D-10 9.83D-07. 10 vectors produced by pass 7 Test12= 8.63D-15 1.39D-09 XBig12= 4.49D-13 5.98D-08. 3 vectors produced by pass 8 Test12= 8.63D-15 1.39D-09 XBig12= 1.80D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 474 with 72 vectors. Isotropic polarizability for W= 0.000000 124.09 Bohr**3. 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-0.00410 -0.00358 0.00175 0.00096 0.00025 -0.00067 0.00128 -0.00099 -0.00135 -0.00308 0.00034 -0.00184 -0.00276 -0.00112 -0.00008 -0.00034 0.00012 0.00060 0.00118 0.02505 -0.03839 0.22753 0.09555 0.02835 0.03625 -0.01337 0.00819 0.01770 -0.01420 -0.00529 -0.05743 0.32449 0.13592 0.07595 0.10563 -0.07469 -0.08088 -0.00897 0.12842 -0.00182 -0.00275 -0.00338 0.00014 -0.00117 0.00146 -0.00018 0.00149 -0.00026 -0.00360 -0.00180 0.00244 -0.00122 -0.00369 -0.00097 0.00012 0.00091 -0.00053 -0.00126 0.00178 -0.00215 -0.00137 0.00592 0.00039 -0.00060 0.00078 0.00021 -0.00053 -0.00060 0.00058 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ 1.99652 0.67203 0.74922 0.71117 0.60373 0.48450 0.20555 0.24637 0.42318 0.00390 0.00674 0.00352 0.01061 0.01044 1.99655 0.67563 0.73373 0.72979 0.58414 0.52819 0.21072 0.27813 0.42710 0.00265 0.00571 0.00521 0.00972 0.01298 1.99682 0.68045 0.78411 0.69367 0.53568 0.56522 0.13956 0.14741 0.31839 0.00330 0.00635 0.00502 0.00670 0.01208 1.99654 0.67952 0.74797 0.66971 0.60627 0.43329 0.15723 0.14258 0.37009 0.00491 0.00857 0.00848 0.01909 0.01574 1.99651 0.67035 0.72786 0.72800 0.61484 0.48664 0.21660 0.22747 0.44984 0.00261 0.00570 0.00521 0.00908 0.01108 1.99650 0.67191 0.72117 0.73509 0.60802 0.49756 0.26241 0.22284 0.41643 0.00469 0.00342 0.00669 0.01152 0.00931 0.53584 0.37462 0.00244 0.00655 0.00309 0.53489 0.37929 0.00456 0.00417 0.00329 0.53491 0.37771 0.00418 0.00465 0.00377 0.53590 0.37141 0.00688 0.00234 0.00292 1.99713 0.75356 0.93039 0.76291 0.82223 0.82232 0.54688 0.33539 0.42672 0.00694 0.00629 0.01136 0.00651 0.00894 1.99614 0.49483 0.51289 0.53799 0.52158 0.29327 0.22287 0.20568 0.24305 0.00895 0.00432 0.00831 0.01063 0.00744 1.99636 0.65805 0.69306 0.70351 0.68922 0.54006 0.28635 0.30566 0.27667 0.00833 0.00956 0.01136 0.00638 0.01221 0.52879 0.38580 0.00539 0.00270 0.00263 0.53131 0.34894 0.00324 0.00491 0.00259 0.52980 0.33726 0.00242 0.00363 0.00480 1.99641 0.65877 0.71366 0.69391 0.67747 0.54502 0.31212 0.29266 0.25996 0.00570 0.01285 0.01292 0.00363 0.01135 0.53252 0.36118 0.00367 0.00469 0.00242 0.52994 0.39274 0.00451 0.00267 0.00346 0.51620 0.31908 0.00472 0.00430 0.00353 0.50640 0.69727 0.00096 0.00155 0.00304 0.50825 0.70688 0.00151 0.00292 0.00102 0.50728 0.68351 0.00120 0.00194 0.00245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H H H -0.127478 -0.200257 0.105240 0.140020 -0.151793 -0.167567 0.077462 0.073797 0.074784 0.080550 -0.437581 -0.067945 -0.196758 0.074693 0.109011 0.122080 -0.196431 0.095513 0.066675 0.152170 -0.209216 -0.220579 -0.196387 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 C C C C C C N B C C -0.050016 -0.126460 0.105240 0.140020 -0.077009 -0.087017 -0.437581 -0.694128 0.109025 0.117927 -1.00000 139.489 10.796 150.218 16.674 -21.285 82.557 133.587 8.182 137.640 13.593 -18.961 85.566 -28.9952 -13.5441 0.0006 0.0006 0.0010 33.0014 100.5586 122.5969 217.2887 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.6707 120.0334 215.2475 252.2574 271.8101 328.0782 345.0580 356.0610 386.8050 401.1885 457.5741 483.5048 520.0381 572.2793 589.9026 706.6585 725.2128 784.9321 796.0428 864.0590 899.2278 924.8229 955.0382 984.9827 997.0397 1092.6983 1095.6385 1102.9989 1139.5917 1162.1998 1184.9156 1190.6328 1195.5943 1208.2815 1224.3972 1267.2782 1273.6575 1326.4991 1343.0444 1378.5964 1453.8471 1479.3130 1490.1858 1500.1970 1508.1810 1530.5693 1535.7032 1543.6977 1644.0403 1666.4382 2302.5786 2361.6140 2398.3626 2925.2148 2936.4078 3073.3033 3074.4073 3141.1206 3169.9800 3181.3097 3183.6247 3199.3415 3219.5322 2.8514 2.8929 2.8233 1.6238 1.7907 1.7174 2.0509 1.3119 2.5559 1.4346 2.7006 3.0157 3.3095 3.8738 4.2690 4.4406 1.9000 1.7250 3.8571 1.2867 1.4906 1.4834 1.4334 1.2608 3.1826 1.5541 2.5665 2.3440 1.2576 1.4462 1.5682 1.3110 1.5171 1.3399 1.1098 1.5707 1.7143 1.9282 3.6019 2.7310 1.1677 1.3989 1.6604 1.0600 1.2394 1.0549 1.6595 1.2324 5.5789 5.4340 1.0759 1.0762 1.0934 1.0611 1.0590 1.0804 1.0730 1.1003 1.0836 1.0984 1.0890 1.0949 1.0934 0.0167 0.0246 0.0771 0.0609 0.0779 0.1089 0.1439 0.0980 0.2253 0.1360 0.3331 0.4154 0.5273 0.7475 0.8753 1.3065 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16 GINC-IRENE3275 ZOUBRITL Me_H-H- ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s12;/rC:-.4225,.667,.62;.9069,1.0443,.8176;1.4309,2.3006,.4792;.499,3.2143,-.0878;-.8401,2.8467,-.2888;-1.3037,1.5777,.0542;-.7578,-.3316,.8918;1.5986,.3146,1.2353;-1.5426,3.5571,-.7142;-2.345,1.316,-.1198;.9392,4.5098,-.4884;3.019,2.5815,.7251;.0964,5.2498,-1.3946;-.8275,5.6505,-.9305;.6602,6.1067,-1.7811;-.1944,4.6237,-2.243;1.4426,5.3512,.5805;2.0069,6.1899,.1551;.6244,5.7702,1.1984;2.1124,4.7757,1.2189;3.1981,3.1302,1.8239;3.6135,1.4991,.7484;3.4952,3.3032,-.1509; NProcShared=64 Mem=60GB OldChk=Me_H-H-_DZ.chk Chk=Me_H-H-.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=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 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=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=4,18=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 Me_H-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_H-H-.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00590 0.00759 0.01108 0.01416 0.01698 0.01754 0.02064 0.02175 0.02330 0.02593 0.02797 0.03300 0.04276 0.05437 0.05795 0.06346 0.06425 0.06519 0.06893 0.10481 0.11101 0.11933 0.12149 0.12485 0.12806 0.12987 0.13598 0.14232 0.16512 0.16890 0.17074 0.17579 0.18166 0.18586 0.18740 0.19212 0.19780 0.20098 0.20749 0.21138 0.23283 0.24570 0.26804 0.30292 0.30634 0.33547 0.33848 0.34513 0.35008 0.35637 0.35854 0.36108 0.36214 0.36651 0.38778 0.39816 0.40675 0.46247 0.47869 0.50487 0.53150 0.61787 -1.65996886e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63499 2.61930 2.05291 2.64790 2.05476 2.68600 3.08167 2.64974 2.68844 2.63098 2.04873 2.05247 2.72543 2.74088 2.34144 2.33112 2.32448 2.09308 2.06791 2.06423 2.06926 2.09164 2.05556 2.07731 2.10110 2.10464 2.16792 2.06872 2.04606 2.01485 2.06857 2.19936 2.10696 2.09014 2.08572 2.11992 2.09680 2.06646 2.07925 2.11176 2.09217 2.05356 2.01261 1.94794 1.92848 1.89617 1.95418 1.87837 1.88742 1.91779 1.98619 1.89629 1.92934 1.87243 1.88994 1.88651 1.91391 1.94653 1.92276 1.88762 1.89053 1.90129 -0.00017 -3.10767 3.12440 0.01689 -0.01199 3.13282 -3.13652 0.00829 0.01390 -3.09922 3.12181 0.00869 -0.01580 -3.12806 3.09487 -0.01740 -1.64422 0.41269 2.53394 1.52916 -2.69712 -0.57587 0.00460 3.14046 3.11694 -0.03039 2.83395 -1.09199 -0.27868 2.07857 0.00987 -3.13491 -3.12608 0.01232 1.26951 -2.92902 -0.86164 -1.11500 0.96965 3.03703 2.85786 -1.33488 0.77868 -1.02189 1.06855 -3.10107 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00001 -0.00003 -0.00008 -0.00005 -0.00005 -0.00005 0.00001 -0.00001 -0.00006 -0.00005 -0.00002 -0.00004 -0.00006 -0.00004 -0.00005 -0.00002 -0.00007 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00005 -0.00009 0.00005 -0.00005 0.00007 -0.00001 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00004 0.00007 0.00000 -0.00002 -0.00003 -0.00010 -0.00004 0.00004 0.00005 0.00006 -0.00001 0.00000 -0.00011 0.00010 0.00007 -0.00002 -0.00005 -0.00001 0.00005 0.00000 0.00006 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00005 -0.00004 -0.00001 -0.00006 -0.00004 -0.00009 -0.00007 0.00026 0.00025 0.00023 0.00029 0.00028 0.00026 0.00008 0.00009 0.00006 0.00008 -0.00004 -0.00001 -0.00002 0.00000 -0.00006 -0.00002 -0.00008 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00008 -0.00009 -0.00004 -0.00002 -0.00009 -0.00000 0.00002 -0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00005 0.00002 0.00004 0.00009 0.00005 0.00006 0.00006 -0.00001 0.00002 0.00005 0.00003 0.00003 0.00004 0.00006 0.00005 0.00006 0.00003 0.00007 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00006 0.00008 -0.00002 0.00006 -0.00007 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00006 -0.00004 0.00009 0.00002 0.00012 0.00005 -0.00005 -0.00006 -0.00007 0.00001 -0.00000 0.00013 -0.00008 -0.00008 0.00001 0.00003 0.00007 -0.00003 0.00003 -0.00007 -0.00011 -0.00004 -0.00007 0.00000 0.00001 0.00004 0.00010 0.00014 -0.00004 -0.00006 -0.00008 -0.00010 0.00011 0.00005 0.00003 0.00015 0.00009 0.00007 -0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00008 0.00001 0.00011 0.00004 0.00001 0.00004 0.00006 0.00005 0.00008 0.00010 -0.00001 -0.00003 0.00004 -0.00007 -0.00009 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00004 0.00007 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00006 0.00003 0.00003 -0.00001 -0.00009 -0.00005 -0.00005 -0.00002 0.00003 0.00009 0.00006 0.00013 -0.00009 -0.00009 -0.00017 -0.00016 0.00037 0.00030 0.00026 0.00044 0.00037 0.00033 0.00007 0.00006 0.00007 0.00006 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 2.63499 2.61931 2.05291 2.64791 2.05477 2.68600 3.08168 2.64975 2.68845 2.63098 2.04874 2.05247 2.72543 2.74088 2.34142 2.33110 2.32449 2.09309 2.06792 2.06424 2.06927 2.09164 2.05556 2.07731 2.10110 2.10464 2.16793 2.06873 2.04605 2.01484 2.06856 2.19939 2.10697 2.09013 2.08572 2.11991 2.09680 2.06646 2.07925 2.11176 2.09217 2.05355 2.01261 1.94793 1.92850 1.89611 1.95419 1.87833 1.88750 1.91778 1.98621 1.89630 1.92933 1.87242 1.88992 1.88652 1.91391 1.94655 1.92279 1.88761 1.89052 1.90127 -0.00011 -3.10765 3.12442 0.01688 -0.01208 3.13277 -3.13657 0.00827 0.01393 -3.09913 3.12188 0.00882 -0.01589 -3.12816 3.09470 -0.01756 -1.64385 0.41299 2.53420 1.52960 -2.69674 -0.57554 0.00468 3.14052 3.11701 -0.03033 2.83393 -1.09203 -0.27870 2.07853 0.00989 -3.13492 -3.12605 0.01232 1.26949 -2.92903 -0.86164 -1.11500 0.96965 3.03705 2.85781 -1.33494 0.77863 -1.02196 1.06848 -3.10114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.000890 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.171150e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3944 1.3861 1.0864 1.4012 1.0873 1.4214 1.6307 1.4022 1.4227 1.3923 1.0841 1.0861 1.4422 1.4504 1.239 1.2336 1.2301 1.1076 1.0943 1.0923 1.095 1.1068 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.0213 120.3843 120.5871 124.2128 118.5291 117.2309 115.4425 118.5205 126.0142 120.7201 119.756 119.5028 121.4623 120.1376 118.3993 119.132 120.9952 119.8725 117.6604 115.3138 111.6086 110.4939 108.6424 111.9665 107.6228 108.1414 109.8813 113.8003 108.6494 110.5432 107.2821 108.2854 108.089 109.6591 111.528 110.1663 108.1529 108.3193 108.936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.0097 -178.0566 179.0147 0.9677 -0.6873 179.4974 -179.7096 0.4751 0.7965 -177.5723 178.8667 0.4979 -0.9051 -179.2248 177.3229 -0.9968 -94.2069 23.6455 145.184 87.6143 -154.5334 -32.9948 0.2636 179.9348 178.5876 -1.7412 162.3731 -62.5662 -15.9672 119.0935 0.5653 -179.6172 -179.1114 0.7061 72.7377 -167.8206 -49.3681 -63.885 55.5568 174.0092 163.7432 -76.4833 44.6149 -58.5499 61.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 23 23 23 1.00e+00 60 F 0.000000 1.395929 0.000000 2.474600 1.402665 0.000000 2.799785 2.386398 1.422910 0.000000 2.398150 2.743076 2.458754 1.403150 0.000000 1.387738 2.398665 2.860259 2.438919 1.393862 0.000000 1.087940 2.160994 3.448125 3.887524 3.391474 2.155207 0.000000 2.141886 1.088816 2.131743 3.371672 3.831674 3.378383 2.467435 0.000000 3.374497 3.828886 3.441611 2.162902 1.085905 2.136740 4.279869 4.917498 0.000000 2.159707 3.395128 3.947837 3.419458 2.153133 1.087689 2.501421 4.288458 2.453460 0.000000 4.224871 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0.00559 0.00773 1.13182 0.85524 0.15998 0.17134 0.16603 0.58976 0.36117 0.37046 0.37005 0.32146 0.13795 0.28680 0.24939 0.07399 0.01466 -0.02213 0.05010 0.01340 0.00839 0.01192 0.01622 0.01367 1.10437 0.88493 0.21063 0.21508 0.20994 0.73871 0.50540 0.51196 0.50213 0.48315 0.28902 0.31818 0.26934 0.03811 -0.00826 0.01895 -0.02133 0.01273 0.01347 0.01589 0.00962 0.01725 0.27187 0.48680 0.09982 0.00723 0.01022 0.00525 0.00528 0.27386 0.48445 0.07375 -0.00323 0.00644 0.00953 0.00520 0.27375 0.47836 0.07030 -0.00039 0.00510 0.00719 0.00907 1.10437 0.88492 0.21901 0.21153 0.20501 0.73977 0.51935 0.50576 0.49546 0.48390 0.30775 0.29673 0.25480 0.09806 0.00198 -0.01427 0.01117 0.00876 0.01841 0.01797 0.00556 0.01603 0.27403 0.49093 0.07761 -0.01816 0.00720 0.00911 0.00489 0.27191 0.49181 0.10539 -0.00729 0.00866 0.00536 0.00652 0.27069 0.45054 0.06359 0.11904 0.00931 0.00844 0.00735 0.25669 0.54277 0.32267 -0.00348 0.00242 0.00357 0.00609 0.25939 0.54258 0.34726 -0.03308 0.00325 0.00592 0.00276 0.25941 0.53200 0.32945 0.02277 0.00284 0.00429 0.00496 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H H H -0.437816 -0.239289 0.318922 -0.972541 0.502790 -0.389127 0.166441 0.193351 0.143939 0.180477 0.267166 -0.351691 -0.339268 0.113525 0.149998 0.156614 -0.392034 0.154401 0.117640 0.071030 -0.130726 -0.128085 -0.155719 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.285447 -0.278469 -0.264156 -0.236169 -0.206804 0.076501 0.085835 0.094663 0.100446 0.106790 1.143192 1.178224 0.807880 1.087322 1.401544 0.121773 0.111191 0.106804 0.131271 0.118117 3.904540184469D+02 -11.5997 -11.4315 -2.8267 16.5295 -108.1688 -96.1852 -74.0581 -29.6079 -6.4881 -8.3206 -15.3648 -3.3812 18.7459 -29.6079 -6.4881 -8.3206 -294.4437 -682.6742 -39.1926 -129.2255 -307.0705 -37.2337 -62.9644 -217.6847 -33.2827 -15.2061 -1618.0325 -5039.9754 -355.5238 -882.3537 -207.5920 -720.3876 -40.1549 -139.4866 19.1310 -1281.4369 -295.6428 -900.0936 -50.5392 -78.0722 -213.2255 0 -392.3136857 6.217E-9 1.636E-5 -11.4233383,-2.5138111,13.9371494,-22.012749,-4.8237517,-6.1861938 C01 [X(C8H13B1N1)] -3.4202245 1.299821 -0.9502919 -0.000011135 0.000006530 0.000018893 -0.000005577 -0.000002746 -0.000007236 0.000006155 -0.000001345 -0.000002811 -0.000003478 0.000001317 0.000002642 -0.000010401 0.000011126 0.000019712 -0.000012369 0.000011522 0.000025073 -0.000014074 0.000006591 0.000021694 -0.000000709 -0.000005749 -0.000007071 -0.000011625 0.000018180 0.000028473 -0.000018981 0.000019153 0.000040360 0.000004252 -0.000002673 -0.000003887 0.000004814 -0.000011860 -0.000026349 -0.000005452 0.000002949 0.000014025 -0.000001537 0.000012047 0.000020006 -0.000005966 0.000004539 0.000000131 -0.000023920 0.000003272 0.000011616 0.000017161 -0.000006628 -0.000008898 0.000021236 -0.000004703 -0.000017665 0.000031320 0.000003294 0.000003546 0.000021613 -0.000005933 -0.000017853 0.000025878 -0.000023973 -0.000030786 -0.000004961 -0.000017509 -0.000042041 -0.000002244 -0.000017400 -0.000041574 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s12;/rC:-.4215,.6722,.6263;.9061,1.0494,.8248;1.4288,2.3031,.4805;.5003,3.2164,-.0886;-.8359,2.8445,-.2944;-1.2997,1.5787,.0534;-.757,-.3235,.9025;1.5956,.3213,1.2452;-1.5364,3.549,-.7283;-2.3386,1.3158,-.1233;.9367,4.5105,-.4873;3.0187,2.5762,.7197;.0945,5.2512,-1.394;-.8302,5.6424,-.9264;.6571,6.1109,-1.7708;-.1889,4.6309,-2.2473;1.4407,5.3516,.5814;2.0078,6.1865,.1568;.6174,5.7692,1.1922;2.1044,4.7805,1.2268;3.2056,3.1154,1.8195;3.6077,1.4924,.7301;3.4964,3.3036,-.1496; Gaussian 16 GINC-IRENE3275 ZOUBRITL Me_H-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s12;/rC:-.4215,.6722,.6263;.9061,1.0494,.8248;1.4288,2.3031,.4805;.5003,3.2164,-.0886;-.8359,2.8445,-.2944;-1.2997,1.5787,.0534;-.757,-.3235,.9025;1.5956,.3213,1.2452;-1.5364,3.549,-.7283;-2.3386,1.3158,-.1233;.9367,4.5105,-.4873;3.0187,2.5762,.7197;.0945,5.2512,-1.394;-.8302,5.6424,-.9264;.6571,6.1109,-1.7708;-.1889,4.6309,-2.2473;1.4407,5.3516,.5814;2.0078,6.1865,.1568;.6174,5.7692,1.1922;2.1044,4.7805,1.2268;3.2056,3.1154,1.8195;3.6077,1.4924,.7301;3.4964,3.3036,-.1496; Me_H-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3944 1.3861 1.0864 1.4012 1.0873 1.4214 1.6307 1.4022 1.4227 1.3923 1.0841 1.0861 1.4422 1.4504 1.239 1.2336 1.2301 1.1076 1.0943 1.0923 1.095 1.1068 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.0213 120.3843 120.5871 124.2128 118.5291 117.2309 115.4425 118.5205 126.0142 120.7201 119.756 119.5028 121.4623 120.1376 118.3993 119.132 120.9952 119.8725 117.6604 115.3138 111.6086 110.4939 108.6424 111.9665 107.6228 108.1414 109.8813 113.8003 108.6494 110.5432 107.2821 108.2854 108.089 109.6591 111.528 110.1663 108.1529 108.3193 108.936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -0.0097 -178.0566 179.0147 0.9677 -0.6873 179.4974 -179.7096 0.4751 0.7965 -177.5723 178.8667 0.4979 -0.9051 -179.2248 177.3229 -0.9968 -94.2069 23.6455 145.184 87.6143 -154.5334 -32.9948 0.2636 179.9348 178.5876 -1.7412 162.3731 -62.5662 -15.9672 119.0935 0.5653 -179.6172 -179.1114 0.7061 72.7377 -167.8206 -49.3681 -63.885 55.5568 174.0092 163.7432 -76.4833 44.6149 -58.5499 61.2237 -177.6782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00370 0.00548 0.00735 0.01043 0.01410 0.01663 0.01712 0.02025 0.02094 0.02326 0.02490 0.02795 0.03216 0.03973 0.05230 0.05414 0.06153 0.06238 0.06353 0.06619 0.09956 0.10901 0.11518 0.11855 0.12252 0.12527 0.12708 0.13262 0.13618 0.16123 0.16577 0.16876 0.17306 0.17798 0.18114 0.18224 0.19154 0.19186 0.19869 0.20095 0.20873 0.22921 0.23938 0.26060 0.29945 0.30213 0.33235 0.33562 0.33984 0.34360 0.35159 0.35350 0.35614 0.35720 0.36076 0.37925 0.39122 0.39718 0.45106 0.46766 0.49253 0.51831 0.59817 Angle between quadratic step and forces= 66.32 degrees. 1 2 0.00018823 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63499 2.61930 2.05291 2.64790 2.05476 2.68600 3.08167 2.64974 2.68844 2.63098 2.04873 2.05247 2.72543 2.74088 2.34144 2.33112 2.32448 2.09308 2.06791 2.06423 2.06926 2.09164 2.05556 2.07731 2.10110 2.10464 2.16792 2.06872 2.04606 2.01485 2.06857 2.19936 2.10696 2.09014 2.08572 2.11992 2.09680 2.06646 2.07925 2.11176 2.09217 2.05356 2.01261 1.94794 1.92848 1.89617 1.95418 1.87837 1.88742 1.91779 1.98619 1.89629 1.92934 1.87243 1.88994 1.88651 1.91391 1.94653 1.92276 1.88762 1.89053 1.90129 -0.00017 -3.10767 3.12440 0.01689 -0.01199 3.13282 -3.13652 0.00829 0.01390 -3.09922 3.12181 0.00869 -0.01580 -3.12806 3.09487 -0.01740 -1.64422 0.41269 2.53394 1.52916 -2.69712 -0.57587 0.00460 3.14046 3.11694 -0.03039 2.83395 -1.09199 -0.27868 2.07857 0.00987 -3.13491 -3.12608 0.01232 1.26951 -2.92902 -0.86164 -1.11500 0.96965 3.03703 2.85786 -1.33488 0.77868 -1.02189 1.06855 -3.10107 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00000 -0.00004 0.00008 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00002 0.00003 -0.00002 -0.00011 -0.00007 -0.00007 -0.00003 0.00004 0.00011 0.00009 0.00017 -0.00012 -0.00012 -0.00020 -0.00020 0.00041 0.00033 0.00029 0.00049 0.00041 0.00037 0.00009 0.00007 0.00009 0.00008 -0.00003 -0.00006 -0.00003 -0.00006 0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00007 -0.00006 -0.00009 -0.00009 -0.00009 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00000 -0.00004 0.00008 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00002 0.00003 -0.00002 -0.00011 -0.00007 -0.00007 -0.00003 0.00004 0.00011 0.00009 0.00017 -0.00012 -0.00012 -0.00020 -0.00020 0.00041 0.00033 0.00029 0.00049 0.00041 0.00037 0.00009 0.00007 0.00009 0.00008 -0.00003 -0.00006 -0.00003 -0.00006 0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00007 -0.00006 -0.00009 -0.00009 -0.00009 2.63499 2.61931 2.05292 2.64791 2.05477 2.68600 3.08168 2.64975 2.68846 2.63099 2.04874 2.05248 2.72543 2.74088 2.34142 2.33110 2.32449 2.09309 2.06792 2.06424 2.06927 2.09164 2.05556 2.07731 2.10111 2.10464 2.16793 2.06874 2.04604 2.01484 2.06856 2.19938 2.10697 2.09012 2.08572 2.11991 2.09680 2.06646 2.07925 2.11176 2.09217 2.05355 2.01261 1.94792 1.92850 1.89611 1.95419 1.87833 1.88750 1.91779 1.98621 1.89630 1.92933 1.87241 1.88992 1.88651 1.91391 1.94655 1.92280 1.88761 1.89051 1.90127 -0.00009 -3.10765 3.12443 0.01687 -0.01210 3.13275 -3.13659 0.00827 0.01394 -3.09911 3.12191 0.00886 -0.01591 -3.12818 3.09467 -0.01760 -1.64381 0.41302 2.53423 1.52965 -2.69671 -0.57550 0.00469 3.14053 3.11703 -0.03031 2.83391 -1.09204 -0.27871 2.07851 0.00989 -3.13492 -3.12604 0.01233 1.26950 -2.92902 -0.86163 -1.11499 0.96967 3.03706 2.85780 -1.33495 0.77862 -1.02197 1.06846 -3.10115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001021 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.381455e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3944 1.3861 1.0864 1.4012 1.0873 1.4214 1.6307 1.4022 1.4227 1.3923 1.0841 1.0861 1.4422 1.4504 1.239 1.2336 1.2301 1.1076 1.0943 1.0923 1.095 1.1068 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.0213 120.3843 120.5871 124.2128 118.5291 117.2309 115.4425 118.5205 126.0142 120.7201 119.756 119.5028 121.4623 120.1376 118.3993 119.132 120.9952 119.8725 117.6604 115.3138 111.6086 110.4939 108.6424 111.9665 107.6228 108.1414 109.8813 113.8003 108.6494 110.5432 107.2821 108.2854 108.089 109.6591 111.528 110.1663 108.1529 108.3193 108.936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.0097 -178.0566 179.0147 0.9677 -0.6873 179.4974 -179.7096 0.4751 0.7965 -177.5723 178.8667 0.4979 -0.9051 -179.2248 177.3229 -0.9968 -94.2069 23.6455 145.184 87.6143 -154.5334 -32.9948 0.2636 179.9348 178.5876 -1.7412 162.3731 -62.5662 -15.9672 119.0935 0.5653 -179.6172 -179.1114 0.7061 72.7377 -167.8206 -49.3681 -63.885 55.5568 174.0092 163.7432 -76.4833 44.6149 -58.5499 61.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.394376 0.000000 2.470789 1.401208 0.000000 2.798942 2.386402 1.421370 0.000000 2.395514 2.740357 2.454108 1.402181 0.000000 1.386074 2.395983 2.855161 2.437689 1.392254 0.000000 1.086351 2.157959 3.443050 3.885106 3.387477 2.152619 0.000000 2.138881 1.087331 2.130723 3.370537 3.827420 3.374028 2.463283 0.000000 3.369645 3.824419 3.436024 2.160545 1.084141 2.132959 4.273608 4.911473 0.000000 2.156701 3.390858 3.941159 3.416570 2.150429 1.086119 2.498192 4.282472 2.448908 0.000000 4.221073 3.701538 2.459970 1.422662 2.440257 3.726832 5.307290 4.580923 2.664333 4.589797 0.000000 3.933011 2.608601 1.630749 2.721289 3.994747 4.481850 4.764111 2.717661 4.877670 5.567696 3.087526 0.000000 5.031463 4.820450 3.739741 2.451334 2.804829 4.186448 6.089037 5.789872 2.449579 4.798182 1.442235 4.491543 0.000000 5.223191 5.213194 4.270129 2.890961 2.868457 4.206516 6.240416 6.238188 2.218167 4.651933 2.143859 5.188957 1.107609 0.000000 6.040622 5.693636 4.490372 3.351454 3.883038 5.262846 7.109664 6.595175 3.530033 5.889099 2.070477 4.926835 1.094292 1.773250 0.000000 4.897268 4.843925 3.934033 2.671252 2.724609 3.980338 5.898304 5.827041 2.300775 4.485843 2.092589 4.828348 1.092345 1.783039 1.770025 0.000000 5.036555 4.342095 3.050223 2.427389 3.497942 4.692916 6.094213 5.076279 3.718531 5.573815 1.450411 3.195660 2.392577 2.741340 2.592975 3.343112 0.000000 6.044015 5.296192 3.939681 3.339806 4.411311 5.672976 7.111983 5.979563 4.505688 6.534069 2.090776 3.791189 2.634492 3.086068 2.355005 3.609041 1.095004 0.000000 5.232525 4.742847 3.630256 2.858441 3.588339 4.746866 6.252492 5.535269 3.640901 5.504681 2.122973 4.023007 2.688860 2.569060 2.982887 3.711563 1.106847 1.783074 0.000000 4.859990 3.939381 2.674165 2.598063 3.835095 4.818375 5.860345 4.488204 4.312130 5.793754 2.091582 2.439735 3.336137 3.740476 3.584745 4.165444 1.087757 1.769464 1.785984 0.000000 4.533035 3.247296 2.368413 3.312016 4.568965 5.077180 5.326173 3.275442 5.400503 6.144141 3.523528 1.239036 4.956483 5.496668 5.325222 5.509763 3.106193 3.692004 3.759629 2.082449 0.000000 4.113157 2.739300 2.338192 3.646759 4.756438 4.954594 4.730487 2.384381 5.728786 6.009832 4.210152 1.233576 5.566271 6.297805 6.024255 5.755827 4.428535 4.992316 5.238939 3.649470 1.995592 0.000000 4.782935 3.569360 2.381824 2.998035 4.358992 5.100899 5.688048 3.801652 5.071939 6.164372 2.850059 1.230062 4.112755 4.979304 4.309430 4.443358 2.992515 3.259024 4.021006 2.452317 1.999338 2.016630 0.000000 2.0216546 1.1812387 0.8034546 1 -392.313685708 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=2442761522. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.40D-14 1.39D-09 XBig12= 7.35D+01 3.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.40D-14 1.39D-09 XBig12= 7.63D+00 3.69D-01. 69 vectors produced by pass 2 Test12= 1.40D-14 1.39D-09 XBig12= 2.00D-01 5.89D-02. 69 vectors produced by pass 3 Test12= 1.40D-14 1.39D-09 XBig12= 2.69D-03 6.02D-03. 69 vectors produced by pass 4 Test12= 1.40D-14 1.39D-09 XBig12= 2.31D-05 4.01D-04. 69 vectors produced by pass 5 Test12= 1.40D-14 1.39D-09 XBig12= 1.46D-07 3.62D-05. 69 vectors produced by pass 6 Test12= 1.40D-14 1.39D-09 XBig12= 9.26D-10 2.45D-06. 24 vectors produced by pass 7 Test12= 1.40D-14 1.39D-09 XBig12= 5.39D-12 1.84D-07. 3 vectors produced by pass 8 Test12= 1.40D-14 1.39D-09 XBig12= 2.98D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 510 with 72 vectors. Isotropic polarizability for W= 0.000000 154.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.285447 -0.278469 -0.264156 -0.236169 -0.206804 0.076501 0.085835 0.094663 0.100446 0.106790 1.143192 1.178224 0.807880 1.087322 1.401544 0.121773 0.111191 0.106804 0.131271 0.118117 3.904540183364D+02 PT29721S 2021-03-23T23:21:18.000 -10.21584 -10.21373 -10.20453 -10.18795 -6.67155 -0.97754 -0.87530 -0.77324 -0.77181 -0.74825 -0.68143 -0.62223 -0.59884 -0.55071 -0.49736 -0.49622 -0.49230 -0.47681 -0.45293 -0.43836 -0.42182 -0.40809 -0.40093 -0.38931 -0.38337 -0.35467 -0.29994 -0.28545 -0.27847 -0.26416 -0.23617 -0.20680 0.07650 0.08584 0.09466 0.10045 0.10679 0.11140 0.11991 0.12455 0.13002 0.13250 0.13404 0.13743 0.14728 0.15893 0.15974 0.16560 0.17781 0.17999 0.18657 0.19655 0.20017 0.20608 0.21231 0.21293 0.21877 0.22181 0.22575 0.23271 0.23440 0.23571 0.24751 0.24942 0.25110 0.25834 0.26041 0.26733 0.27164 0.27514 0.28669 0.28743 0.29126 0.30090 0.30276 0.30870 0.31360 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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 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 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|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 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|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88474 0.23588 0.22117 0.18372 0.75072 0.52916 0.50377 0.45503 0.44525 0.18048 0.24829 0.36024 0.18750 0.00564 0.05982 0.02278 0.00616 0.01172 0.00562 0.01829 0.01744 1.10445 0.88471 0.22984 0.22768 0.17686 0.75672 0.51943 0.51655 0.44135 0.45451 0.18344 0.25553 0.36412 -0.03902 0.10933 -0.05889 0.05238 0.00418 0.00961 0.00836 0.01593 0.02221 1.10462 0.88473 0.24022 0.21482 0.16117 0.76453 0.55759 0.49921 0.40914 0.50342 0.22595 0.16802 0.28934 0.00541 0.12160 -0.31662 -0.20944 0.00535 0.01074 0.00866 0.01274 0.01988 1.10454 0.88481 0.23297 0.20391 0.18339 0.75915 0.53043 0.48846 0.45739 0.40705 0.17005 0.10508 0.34428 0.37458 0.77757 -0.05830 -0.08818 0.00764 0.01448 0.01366 0.03260 0.02699 1.10436 0.88474 0.22703 0.22743 0.18780 0.74915 0.51170 0.51500 0.46259 0.43461 0.19651 0.23625 0.39198 -0.60134 -0.01003 -0.07058 -0.00597 0.00408 0.00947 0.00859 0.01503 0.01880 1.10438 0.88476 0.22476 0.23067 0.18504 0.75114 0.50870 0.52136 0.45735 0.43770 0.25777 0.19549 0.35138 0.19332 0.09699 -0.06592 -0.00582 0.00755 0.00562 0.01157 0.01973 0.01559 0.27354 0.50174 0.06032 -0.02659 0.00531 0.01252 0.00673 0.27451 0.49083 0.06574 -0.04859 0.00900 0.00825 0.00691 0.27479 0.49275 0.07868 -0.01594 0.00831 0.00943 0.00805 0.27361 0.50125 0.05700 -0.03702 0.01310 0.00515 0.00642 1.09533 0.89606 0.29970 0.23446 0.25832 0.84186 0.66584 0.55732 0.59652 0.68590 0.50523 0.30270 0.39974 -0.37715 -0.09432 -0.12656 -0.04297 0.00613 0.00538 0.01002 0.00559 0.00773 1.13182 0.85524 0.15998 0.17134 0.16603 0.58976 0.36117 0.37046 0.37005 0.32146 0.13795 0.28680 0.24939 0.07399 0.01466 -0.02213 0.05010 0.01340 0.00839 0.01192 0.01622 0.01367 1.10437 0.88493 0.21063 0.21508 0.20994 0.73871 0.50540 0.51196 0.50213 0.48315 0.28902 0.31818 0.26934 0.03811 -0.00826 0.01895 -0.02133 0.01273 0.01347 0.01589 0.00962 0.01725 0.27187 0.48680 0.09982 0.00723 0.01022 0.00525 0.00528 0.27386 0.48445 0.07375 -0.00323 0.00644 0.00953 0.00520 0.27375 0.47836 0.07030 -0.00039 0.00510 0.00719 0.00907 1.10437 0.88492 0.21901 0.21153 0.20501 0.73977 0.51935 0.50576 0.49546 0.48390 0.30775 0.29673 0.25480 0.09806 0.00198 -0.01427 0.01117 0.00876 0.01841 0.01797 0.00556 0.01603 0.27403 0.49093 0.07761 -0.01816 0.00720 0.00911 0.00489 0.27191 0.49181 0.10539 -0.00729 0.00866 0.00536 0.00652 0.27069 0.45054 0.06359 0.11904 0.00931 0.00844 0.00735 0.25669 0.54277 0.32267 -0.00348 0.00242 0.00357 0.00609 0.25939 0.54258 0.34726 -0.03308 0.00325 0.00592 0.00276 0.25941 0.53200 0.32945 0.02277 0.00284 0.00429 0.00496 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H H H -0.437816 -0.239289 0.318922 -0.972541 0.502790 -0.389126 0.166441 0.193351 0.143939 0.180477 0.267166 -0.351690 -0.339268 0.113525 0.149998 0.156614 -0.392034 0.154401 0.117640 0.071030 -0.130726 -0.128085 -0.155719 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 C C C C C C N B C C -0.271374 -0.045938 0.318922 -0.972541 0.646729 -0.208649 0.267166 -0.766220 0.080869 -0.048963 -1.00000 169.280 9.047 177.388 14.083 -16.830 118.063 151.783 6.534 155.106 9.919 -14.014 114.596 -36.0460 -21.7495 -0.0006 0.0004 0.0006 27.6076 93.2442 120.4496 206.4058 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.5935 117.4092 204.7258 247.5576 275.0310 327.5183 341.2292 350.7244 384.0704 397.1079 454.7020 481.5138 517.1452 569.3377 586.1002 702.9835 719.6747 776.4102 793.1771 850.4994 882.5515 916.4212 952.1022 982.1929 987.3315 1081.1869 1082.8062 1095.2721 1128.1554 1144.6933 1167.6352 1178.9364 1181.7902 1193.4835 1213.7688 1236.5861 1256.1785 1309.0900 1328.2636 1365.3307 1438.4864 1464.8505 1474.9233 1486.9399 1490.2003 1515.8203 1518.7273 1527.7333 1624.3123 1644.8290 2262.5040 2320.7363 2342.2363 2908.9274 2918.1737 3058.6965 3060.7908 3120.2135 3148.8343 3163.3995 3164.8508 3180.1400 3200.8869 2.8787 2.9318 2.6898 1.5099 1.9801 1.6301 2.2474 1.3560 2.4878 1.3388 2.6932 2.9697 3.3585 3.6654 4.1538 4.4672 1.7015 1.8111 3.9579 1.3017 1.4593 1.6232 1.4366 1.2737 3.0953 1.9244 1.8456 2.4176 1.2659 1.3564 1.6162 1.4877 1.5531 1.2723 1.1253 1.0861 3.2151 2.2736 2.9535 2.7323 1.1653 1.4996 1.5100 1.0806 1.1973 1.0515 1.8218 1.1642 5.6018 5.4313 1.0832 1.0720 1.0870 1.0618 1.0602 1.0788 1.0708 1.1008 1.0845 1.0887 1.0968 1.0948 1.0931 0.0139 0.0238 0.0664 0.0545 0.0882 0.1030 0.1542 0.0983 0.2162 0.1244 0.3281 0.4057 0.5292 0.7000 0.8407 1.3007 0.5192 0.6433 1.4671 0.5548 0.6697 0.8032 0.7673 0.7240 1.7778 1.3254 1.2749 1.7088 0.9493 1.0472 1.2983 1.2183 1.2780 1.0678 0.9768 0.9785 2.9891 2.2956 3.0701 3.0010 1.4207 1.8959 1.9354 1.4077 1.5665 1.4235 2.4757 1.6009 8.7079 8.6575 3.2670 3.4018 3.5135 5.2935 5.3196 5.9466 5.9106 6.3142 6.3353 6.4192 6.4725 6.5237 6.5988 2.2527 7.0674 4.6677 3.2262 11.1990 8.8350 3.0613 4.8425 1.3741 2.1258 2.7725 2.7703 0.6356 7.5502 5.3031 6.9821 58.1929 39.5484 9.8531 2.2336 7.6727 19.0843 2.0295 0.0433 42.3782 34.9171 22.4167 24.0057 3.9121 63.1301 18.6150 55.7861 19.6684 0.5595 33.7932 18.1350 30.1605 32.9154 17.5544 75.8354 1.7211 15.7940 13.6269 22.1048 31.7517 9.3950 36.3446 56.3523 8.2229 50.4247 449.5574 476.4751 396.8924 166.7047 222.1292 56.3068 95.8657 36.8375 8.4706 30.6686 3.1652 78.1204 36.0214 0.00 -0.01 0.00 -0.03 0.04 0.10 -0.03 0.04 0.07 -0.02 0.01 -0.00 0.01 -0.05 -0.11 0.03 -0.06 -0.12 0.01 -0.01 0.01 -0.04 0.08 0.17 0.01 -0.10 -0.18 0.06 -0.10 -0.21 -0.04 0.00 -0.02 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