Gaussian 16 GINC-IRENE3545 ZOUBRITL H_Me-H- DZ ES64L-G16RevC.01 24-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:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4HCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.4587,.7094,.6651;.8732,1.0685,.8762;1.4309,2.3045,.5191;.515,3.2272,-.0657;-.8236,2.873,-.2832;-1.3147,1.6189,.0687;-.8118,-.277,.9527;1.5274,.3268,1.3227;-1.5075,3.5863,-.7288;-2.3556,1.3717,-.1182;.9527,4.5222,-.4684;3.0577,2.5389,.7251;3.2432,3.4125,1.5917;3.7684,3.0104,-.6841;3.3804,3.9563,-1.0787;4.8569,3.1199,-.5628;3.6138,2.2531,-1.4702;3.8202,1.1854,1.2696;3.751,.34,.5651;4.8919,1.3941,1.3997;3.4564,.8206,2.2419;1.2555,5.1247,.27;.398,5.0141,-1.1395; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_Me-H-.log NProcShared=64 Mem=60GB Chk=H_Me-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 H_Me-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 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 22 23 13 14 18 15 16 17 19 20 21 1.3955 1.384 1.0865 1.4022 1.0851 1.4256 1.6564 1.4016 1.4251 1.392 1.0841 1.0861 1.0 1.0 1.2444 1.6472 1.6462 1.0959 1.1007 1.1024 1.1026 1.0996 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 3 3 3 13 13 14 12 12 12 15 15 16 12 12 12 19 19 20 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 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 22 23 23 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 119.102 120.2476 120.6441 124.6033 117.5014 117.8715 114.7992 118.9264 126.1855 120.9085 120.449 118.6284 121.6925 120.0006 118.3051 118.8666 121.1518 119.9794 115.5789 117.7902 111.5462 109.41 110.9683 112.3133 109.2981 106.1322 108.5722 113.7264 111.1509 110.6624 107.6979 106.6486 106.5966 112.9534 109.5395 114.3138 106.4002 106.8365 106.2985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 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 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 14 14 14 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 14 18 13 14 18 6 9 6 9 22 23 22 23 1 10 1 10 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 -0.3053 -178.489 178.7871 0.6035 -0.9958 179.539 179.9154 0.4503 1.6033 -175.1807 179.7808 2.9967 -1.6535 179.7286 174.8588 -3.7591 -114.3235 124.9942 3.2605 69.2941 -51.3883 -173.1219 0.4812 179.9915 179.1238 -1.3659 -65.1829 159.3778 116.1681 -19.2712 0.9071 -179.6213 -178.6112 0.8604 61.0074 -177.2506 -59.007 -59.7411 62.0009 -179.7555 -175.0959 -53.3539 64.8897 62.1717 -179.4258 -60.2745 -178.3131 -59.9106 59.2407 -60.9186 57.4839 176.6352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00315 0.00379 0.00832 0.01432 0.01773 0.02048 0.02083 0.02147 0.02218 0.02254 0.02316 0.02608 0.03620 0.04357 0.04656 0.04861 0.05100 0.05228 0.05338 0.05583 0.10213 0.14705 0.15041 0.15890 0.15973 0.16000 0.16002 0.16019 0.16032 0.16072 0.16156 0.16499 0.16976 0.18001 0.20740 0.21052 0.21281 0.21703 0.22023 0.22783 0.24605 0.24857 0.27475 0.33404 0.33429 0.33593 0.33702 0.33758 0.34410 0.35221 0.35306 0.35403 0.35482 0.41487 0.42107 0.45040 0.45896 0.46083 0.46479 0.47085 0.47682 0.49089 -6.33157916e-09 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 D47 D48 D49 D50 D51 D52 2.64439 2.62534 2.05570 2.64274 2.05810 2.68290 3.09986 2.64534 2.65917 2.63423 2.05942 2.05570 1.91968 1.91145 2.37456 3.11813 3.10407 2.07794 2.08123 2.08274 2.08419 2.07959 2.07995 2.07901 2.10176 2.10240 2.16155 2.06350 2.05804 2.01403 2.14914 2.12001 2.12227 2.07981 2.08081 2.10607 2.08342 2.09366 2.08338 2.10780 2.09201 1.91970 1.97507 1.94078 1.87393 1.92279 1.96208 1.89115 1.88688 1.92465 1.97604 1.95659 1.93996 1.86607 1.85919 1.85897 1.95987 1.94456 1.98316 1.84966 1.85718 1.86085 -0.00484 3.12186 -3.14082 -0.01412 0.00423 -3.13730 3.14021 -0.00132 -0.00251 3.14150 -3.12926 0.01476 0.01061 -3.10471 -3.13336 0.03450 -2.38106 1.84614 -0.30806 0.76310 -1.29289 2.83610 -0.01155 3.13904 3.10376 -0.02884 -0.38098 -2.56336 2.78625 0.60387 0.00372 -3.13794 3.13626 -0.00540 0.95604 3.06901 -1.13583 -1.08928 1.02368 3.10203 3.13189 -1.03833 1.04002 1.15908 -3.05225 -0.94989 -3.05872 -0.98686 1.11550 -0.99408 1.07778 -3.10305 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 0.00004 -0.00005 0.00002 -0.00004 0.00000 0.00001 -0.00000 0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00013 0.00013 0.00018 0.00011 0.00011 0.00016 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00010 -0.00006 -0.00005 -0.00009 -0.00004 -0.00006 -0.00010 -0.00006 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00006 0.00003 -0.00003 0.00000 -0.00007 0.00012 -0.00010 0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00007 0.00000 0.00006 -0.00003 -0.00003 -0.00009 -0.00009 -0.00009 -0.00010 -0.00007 -0.00003 -0.00004 -0.00001 0.00003 0.00007 0.00003 0.00007 0.00005 0.00006 0.00005 0.00006 -0.00000 0.00002 -0.00004 -0.00002 0.00007 0.00008 0.00002 0.00004 0.00005 -0.00001 0.00010 0.00011 0.00005 -0.00007 -0.00008 -0.00008 -0.00003 -0.00004 -0.00005 -0.00011 -0.00012 -0.00012 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00009 0.00003 -0.00004 0.00004 -0.00012 0.00014 -0.00014 0.00001 0.00001 -0.00003 0.00001 -0.00006 -0.00002 0.00008 0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00005 -0.00001 0.00003 -0.00004 -0.00005 -0.00008 -0.00009 0.00004 0.00004 0.00011 0.00008 0.00008 0.00015 0.00004 0.00008 0.00005 0.00009 0.00005 0.00008 0.00004 0.00007 -0.00001 0.00001 -0.00005 -0.00003 0.00004 0.00005 -0.00002 0.00001 0.00002 -0.00005 0.00005 0.00006 -0.00001 -0.00013 -0.00017 -0.00014 -0.00008 -0.00013 -0.00009 -0.00017 -0.00022 -0.00018 2.64440 2.62533 2.05570 2.64273 2.05810 2.68288 3.09984 2.64534 2.65916 2.63424 2.05942 2.05570 1.91967 1.91146 2.37455 3.11814 3.10411 2.07795 2.08123 2.08274 2.08420 2.07958 2.07995 2.07901 2.10175 2.10241 2.16154 2.06350 2.05805 2.01404 2.14914 2.12000 2.12227 2.07980 2.08082 2.10607 2.08343 2.09365 2.08338 2.10782 2.09199 1.91971 1.97509 1.94074 1.87393 1.92288 1.96211 1.89112 1.88692 1.92453 1.97617 1.95645 1.93997 1.86608 1.85916 1.85898 1.95981 1.94454 1.98323 1.84967 1.85717 1.86084 -0.00482 3.12190 -3.14081 -0.01409 0.00421 -3.13734 3.14020 -0.00135 -0.00250 3.14155 -3.12926 0.01479 0.01057 -3.10477 -3.13344 0.03441 -2.38102 1.84617 -0.30795 0.76318 -1.29281 2.83625 -0.01151 3.13912 3.10381 -0.02875 -0.38093 -2.56328 2.78629 0.60393 0.00371 -3.13793 3.13621 -0.00542 0.95608 3.06906 -1.13585 -1.08928 1.02370 3.10198 3.13194 -1.03827 1.04001 1.15895 -3.05243 -0.95003 -3.05880 -0.98699 1.11541 -0.99425 1.07756 -3.10323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000548 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.274875e-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 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 22 23 13 14 18 15 16 17 19 20 21 1.3994 1.3893 1.0878 1.3985 1.0891 1.4197 1.6404 1.3999 1.4072 1.394 1.0898 1.0878 1.0159 1.0115 1.2566 1.65 1.6426 1.0996 1.1013 1.1021 1.1029 1.1005 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 3 3 3 13 13 14 12 12 12 15 15 16 12 12 12 19 19 20 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 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 22 23 23 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 119.1184 120.4222 120.4586 123.8475 118.2301 117.9172 115.3954 123.1369 121.4676 121.5974 119.1641 119.2217 120.6689 119.3713 119.9578 119.3689 120.768 119.8631 109.9905 113.1632 111.1986 107.3683 110.1679 112.4189 108.3552 108.11 110.2744 113.2186 112.1042 111.1514 106.918 106.524 106.511 112.2923 111.4151 113.6265 105.9778 106.4084 106.6187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 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 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 14 14 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 14 18 13 14 18 6 9 6 9 22 23 22 23 1 10 1 10 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 -0.2773 178.8695 -179.9558 -0.8089 0.2423 -179.7538 179.9207 -0.0755 -0.1438 179.995 -179.2931 0.8456 0.6081 -177.887 -179.5282 1.9767 -136.4245 105.7758 -17.6503 43.7225 -74.0772 162.4967 -0.6619 179.8536 177.8324 -1.6521 -21.8286 -146.8696 159.6401 34.5991 0.2131 -179.7907 179.6946 -0.3092 54.7772 175.8413 -65.0781 -62.4114 58.6527 177.7332 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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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 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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0.02013 0.03564 0.00573 -0.03078 0.02247 -0.05104 -0.00862 -0.01181 0.03372 0.04951 -0.00865 0.04966 0.00829 -0.06400 0.17591 -0.64711 -0.28081 -0.00163 0.00131 0.00351 -0.00422 -0.00400 0.00164 0.00234 0.00085 -0.00264 -0.00093 0.00038 -0.00086 -0.00299 0.00106 0.00027 0.00112 -0.00162 -0.00307 -0.00107 -0.00201 -0.00005 0.00010 0.00313 0.00164 0.00802 0.00033 -0.00382 0.00033 0.00043 0.00076 0.00211 -0.00554 0.01224 0.01247 0.04994 0.02388 -0.04743 0.03454 -0.06203 -0.00005 0.01013 -0.01598 0.01264 0.00344 0.05211 0.18074 -0.14854 0.69718 -1.09747 0.01447 0.00027 0.00042 -0.00101 0.00153 0.00148 -0.00118 -0.00099 -0.00527 0.00414 -0.00032 -0.00088 0.00039 -0.00102 -0.00048 -0.00153 -0.00113 -0.00186 -0.00202 -0.00258 0.00011 0.00236 -0.00075 -0.00066 0.00452 0.00872 0.00187 -0.00506 0.00040 -0.00064 -0.00158 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 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 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 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|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 1.99651 0.66917 0.74748 0.71770 0.60175 0.48476 0.20195 0.22916 0.45566 0.00334 0.00635 0.00300 0.01108 0.01103 1.99655 0.67415 0.73454 0.74080 0.57256 0.53073 0.21528 0.26429 0.44590 0.00249 0.00549 0.00490 0.01021 0.01336 1.99693 0.67669 0.78920 0.71121 0.52705 0.55190 0.16854 0.10999 0.35735 0.00277 0.00555 0.00500 0.00678 0.01245 1.99650 0.68336 0.76233 0.69045 0.57018 0.42788 0.17739 0.14426 0.36465 0.00500 0.00775 0.01240 0.01868 0.01478 1.99648 0.66836 0.73128 0.72972 0.61511 0.47825 0.21353 0.22142 0.47092 0.00263 0.00501 0.00469 0.00935 0.01159 1.99649 0.67280 0.72498 0.74641 0.58891 0.49691 0.25675 0.19940 0.43778 0.00372 0.00275 0.00741 0.01248 0.00960 0.53579 0.37936 0.00246 0.00659 0.00310 0.53471 0.38499 0.00451 0.00456 0.00315 0.53425 0.38382 0.00400 0.00469 0.00348 0.53616 0.37293 0.00699 0.00221 0.00294 1.99679 0.76266 0.79423 0.76241 0.96653 0.82653 0.40664 0.36802 0.75311 0.00233 0.00657 0.00571 0.00481 0.00829 1.99647 0.49204 0.51689 0.51073 0.51247 0.21044 0.15805 0.13996 0.15096 0.01014 0.00954 0.01165 0.01505 0.00637 0.51151 0.77125 0.00090 0.00274 0.00170 1.99660 0.64796 0.67638 0.66360 0.72654 0.62815 0.34304 0.32808 0.42422 0.00294 0.00222 0.00951 0.00698 0.00316 0.52432 0.40442 0.00366 0.00426 0.00415 0.52603 0.42172 0.00597 0.00272 0.00317 0.52508 0.41871 0.00259 0.00543 0.00387 1.99662 0.64736 0.68294 0.69947 0.68683 0.63616 0.34860 0.38409 0.35904 0.00607 0.00384 0.00467 0.00846 0.00172 0.52520 0.41994 0.00272 0.00561 0.00368 0.52575 0.41906 0.00593 0.00326 0.00276 0.52560 0.41521 0.00354 0.00287 0.00551 0.49941 0.20720 0.01251 0.00398 0.00880 0.51934 0.21099 0.00766 0.00816 0.00782 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 H C H H H C H H H H H -0.138947 -0.211260 0.078580 0.124371 -0.158346 -0.156392 0.072705 0.068080 0.069755 0.078772 -0.664628 0.259240 -0.288099 -0.459371 0.059197 0.040401 0.044315 -0.465861 0.042849 0.043251 0.047271 0.268097 0.246017 -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 -0.263325 -0.252060 -0.243099 -0.225459 -0.192598 0.155077 0.164827 0.242841 0.251878 0.267983 1.061557 1.332961 1.085102 1.118613 1.348264 1.307142 1.402578 0.949264 1.094254 0.943815 3.895484197811D+02 -11.5228 -10.7994 -1.2705 15.8435 -106.0589 -89.8643 -74.9122 -29.6243 -4.8218 -0.3991 -15.7804 0.4142 15.3663 -29.6243 -4.8218 -0.3991 -420.7071 -498.6502 -51.4484 -176.5135 -249.6302 -36.9958 -110.9619 -175.2406 -6.7714 -5.0848 -2759.0022 -2713.9473 -328.1667 -1006.3682 -189.8694 -926.7008 40.3054 -138.2102 -25.6594 -1093.4288 -504.8654 -585.9214 -37.6791 -43.7733 -270.8007 0 -392.2608402 5.651E-9 1.487E-5 -11.7323674,0.3079279,11.4244395,-22.0249416,-3.5848942,-0.2967303 C01 [X(C8H13B1N1)] -2.1049528 0.1622662 -0.0919378 -0.000006701 0.000009586 0.000014186 0.000003678 -0.000002784 0.000007084 -0.000002598 0.000014008 0.000003431 0.000006373 -0.000007946 0.000013108 -0.000004269 0.000011110 0.000027367 -0.000003801 0.000006789 0.000032314 -0.000004209 0.000007516 0.000020014 -0.000002283 -0.000000185 -0.000003983 -0.000002336 0.000011367 0.000033060 -0.000006508 0.000016622 0.000037633 0.000006621 0.000000987 0.000013095 -0.000010597 -0.000005809 -0.000015146 0.000015423 -0.000008226 -0.000015405 -0.000012651 -0.000001865 -0.000015386 -0.000010788 -0.000001420 -0.000023703 -0.000007278 -0.000008762 -0.000024372 -0.000019347 -0.000005659 -0.000026613 0.000017409 -0.000013823 -0.000023574 -0.000000468 -0.000008653 -0.000027072 0.000011876 -0.000012331 -0.000032667 0.000022011 -0.000011600 -0.000018327 0.000002049 0.000001902 0.000002536 0.000008395 0.000009175 0.000022419 120.9033 AuxInfo=1/0/N:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4HCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.4571,.6424,.421;.8939,.9617,.5975;1.426,2.2384,.3907;.4946,3.2263,-.0243;-.8623,2.9287,-.1969;-1.3406,1.6379,.0227;-.8114,-.3706,.5986;1.5703,.1748,.9281;-1.546,3.7157,-.5144;-2.397,1.4203,-.1187;.9526,4.5283,-.2986;3.0133,2.5934,.603;3.074,3.6889,1.2156;3.7564,2.7738,-.8591;3.2661,3.5156,-1.506;4.8076,3.0851,-.7541;3.7652,1.8254,-1.4205;3.7935,1.4617,1.5023;3.8549,.4881,.9879;4.8321,1.7602,1.7108;3.3197,1.2692,2.4769;1.8376,4.6917,.1727;.2772,5.2447,-.0671; Gaussian 16 GINC-IRENE3545 ZOUBRITL H_Me-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:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4HCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.4571,.6424,.421;.8939,.9617,.5975;1.426,2.2384,.3907;.4946,3.2263,-.0243;-.8623,2.9287,-.1969;-1.3406,1.6379,.0227;-.8114,-.3706,.5986;1.5703,.1748,.9281;-1.546,3.7157,-.5144;-2.397,1.4203,-.1187;.9526,4.5283,-.2986;3.0133,2.5934,.603;3.074,3.6889,1.2156;3.7564,2.7738,-.8591;3.2661,3.5156,-1.506;4.8076,3.0851,-.7541;3.7652,1.8254,-1.4205;3.7935,1.4617,1.5023;3.8549,.4881,.9879;4.8321,1.7602,1.7108;3.3197,1.2692,2.4769;1.8376,4.6917,.1727;.2772,5.2447,-.0671; H_Me-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 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 22 23 13 14 18 15 16 17 19 20 21 1.3994 1.3893 1.0878 1.3985 1.0891 1.4197 1.6404 1.3999 1.4072 1.394 1.0898 1.0878 1.0159 1.0115 1.2566 1.65 1.6426 1.0996 1.1013 1.1021 1.1029 1.1005 1.1007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 3 3 3 13 13 14 12 12 12 15 15 16 12 12 12 19 19 20 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 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 22 23 23 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 119.1184 120.4222 120.4586 123.8475 118.2301 117.9172 115.3954 123.1369 121.4676 121.5974 119.1641 119.2217 120.6689 119.3713 119.9578 119.3689 120.768 119.8631 109.9905 113.1632 111.1986 107.3683 110.1679 112.4189 108.3552 108.11 110.2744 113.2186 112.1042 111.1514 106.918 106.524 106.511 112.2923 111.4151 113.6265 105.9778 106.4084 106.6187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 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 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 14 14 14 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 14 18 13 14 18 6 9 6 9 22 23 22 23 1 10 1 10 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 -0.2773 178.8695 -179.9558 -0.8089 0.2423 -179.7538 179.9207 -0.0755 -0.1438 179.995 -179.2931 0.8456 0.6081 -177.887 -179.5282 1.9767 -136.4245 105.7758 -17.6503 43.7225 -74.0772 162.4967 -0.6619 179.8536 177.8324 -1.6521 -21.8286 -146.8696 159.6401 34.5991 0.2131 -179.7907 179.6946 -0.3092 54.7772 175.8413 -65.0781 -62.4114 58.6527 177.7332 179.4439 -59.492 59.5885 66.4102 -174.8813 -54.4249 -175.2516 -56.5431 63.9132 -56.9564 61.7521 -177.7916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00176 0.00381 0.00462 0.00768 0.01504 0.01598 0.01691 0.01916 0.02245 0.02477 0.02658 0.02803 0.02934 0.03191 0.03582 0.03620 0.03912 0.04081 0.04270 0.04415 0.04815 0.09172 0.10126 0.10250 0.10433 0.10899 0.11002 0.11654 0.12157 0.12283 0.12492 0.13817 0.14121 0.15290 0.16548 0.17041 0.17667 0.18871 0.19250 0.19627 0.20949 0.21222 0.22219 0.24190 0.32173 0.32448 0.32710 0.32910 0.33382 0.33449 0.34149 0.35424 0.35825 0.35928 0.36111 0.39401 0.43138 0.45207 0.46776 0.47202 0.48238 0.49101 0.52079 Angle between quadratic step and forces= 55.53 degrees. 1 2 0.00014336 0.00000001 0.00000001 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 D47 D48 D49 D50 D51 D52 2.64439 2.62534 2.05570 2.64274 2.05810 2.68290 3.09986 2.64534 2.65917 2.63423 2.05942 2.05570 1.91968 1.91145 2.37456 3.11813 3.10407 2.07794 2.08123 2.08274 2.08419 2.07959 2.07995 2.07901 2.10176 2.10240 2.16155 2.06350 2.05804 2.01403 2.14914 2.12001 2.12227 2.07981 2.08081 2.10607 2.08342 2.09366 2.08338 2.10780 2.09201 1.91970 1.97507 1.94078 1.87393 1.92279 1.96208 1.89115 1.88688 1.92465 1.97604 1.95659 1.93996 1.86607 1.85919 1.85897 1.95987 1.94456 1.98316 1.84966 1.85718 1.86085 -0.00484 3.12186 -3.14082 -0.01412 0.00423 -3.13730 3.14021 -0.00132 -0.00251 3.14150 -3.12926 0.01476 0.01061 -3.10471 -3.13336 0.03450 -2.38106 1.84614 -0.30806 0.76310 -1.29289 2.83610 -0.01155 3.13904 3.10376 -0.02884 -0.38098 -2.56336 2.78625 0.60387 0.00372 -3.13794 3.13626 -0.00540 0.95604 3.06901 -1.13583 -1.08928 1.02368 3.10203 3.13189 -1.03833 1.04002 1.15908 -3.05225 -0.94989 -3.05872 -0.98686 1.11550 -0.99408 1.07778 -3.10305 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00006 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00006 0.00002 0.00010 0.00006 -0.00005 0.00001 -0.00015 0.00019 -0.00018 0.00001 0.00001 -0.00004 -0.00000 -0.00003 -0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00003 0.00007 0.00002 0.00006 -0.00006 -0.00009 -0.00011 -0.00013 0.00006 0.00005 0.00012 0.00011 0.00009 0.00017 0.00005 0.00009 0.00008 0.00012 0.00007 0.00015 0.00005 0.00012 -0.00001 0.00002 -0.00005 -0.00002 0.00007 0.00010 -0.00002 0.00002 0.00004 -0.00007 0.00011 0.00013 0.00002 -0.00010 -0.00012 -0.00012 -0.00003 -0.00005 -0.00005 -0.00016 -0.00018 -0.00018 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00006 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00006 0.00002 0.00010 0.00006 -0.00005 0.00001 -0.00015 0.00019 -0.00018 0.00001 0.00001 -0.00004 -0.00000 -0.00003 -0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00003 0.00007 0.00002 0.00006 -0.00006 -0.00009 -0.00011 -0.00013 0.00006 0.00005 0.00012 0.00011 0.00009 0.00017 0.00005 0.00009 0.00008 0.00012 0.00007 0.00015 0.00005 0.00012 -0.00001 0.00002 -0.00005 -0.00002 0.00007 0.00010 -0.00002 0.00002 0.00004 -0.00007 0.00011 0.00013 0.00002 -0.00010 -0.00012 -0.00012 -0.00003 -0.00005 -0.00005 -0.00016 -0.00018 -0.00018 2.64439 2.62533 2.05570 2.64274 2.05810 2.68287 3.09980 2.64534 2.65918 2.63423 2.05942 2.05570 1.91967 1.91146 2.37455 3.11814 3.10411 2.07796 2.08124 2.08275 2.08419 2.07958 2.07995 2.07901 2.10175 2.10241 2.16153 2.06351 2.05806 2.01404 2.14914 2.12001 2.12228 2.07981 2.08081 2.10606 2.08342 2.09366 2.08338 2.10782 2.09199 1.91969 1.97507 1.94072 1.87395 1.92290 1.96214 1.89111 1.88689 1.92450 1.97623 1.95641 1.93997 1.86608 1.85915 1.85897 1.95984 1.94452 1.98322 1.84968 1.85717 1.86084 -0.00483 3.12189 -3.14081 -0.01409 0.00421 -3.13735 3.14019 -0.00137 -0.00248 3.14158 -3.12924 0.01482 0.01055 -3.10480 -3.13346 0.03437 -2.38100 1.84618 -0.30793 0.76321 -1.29280 2.83627 -0.01150 3.13913 3.10384 -0.02872 -0.38091 -2.56321 2.78629 0.60399 0.00371 -3.13792 3.13622 -0.00542 0.95612 3.06911 -1.13584 -1.08927 1.02372 3.10196 3.13200 -1.03820 1.04004 1.15898 -3.05237 -0.95001 -3.05875 -0.98691 1.11545 -0.99424 1.07759 -3.10323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000619 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.094455e-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 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 22 23 13 14 18 15 16 17 19 20 21 1.3994 1.3893 1.0878 1.3985 1.0891 1.4197 1.6404 1.3999 1.4072 1.394 1.0898 1.0878 1.0159 1.0115 1.2566 1.65 1.6426 1.0996 1.1013 1.1021 1.1029 1.1005 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 3 3 3 13 13 14 12 12 12 15 15 16 12 12 12 19 19 20 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 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 22 23 23 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 119.1184 120.4222 120.4586 123.8475 118.2301 117.9172 115.3954 123.1369 121.4676 121.5974 119.1641 119.2217 120.6689 119.3713 119.9578 119.3689 120.768 119.8631 109.9905 113.1632 111.1986 107.3683 110.1679 112.4189 108.3552 108.11 110.2744 113.2186 112.1042 111.1514 106.918 106.524 106.511 112.2923 111.4151 113.6265 105.9778 106.4084 106.6187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 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 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 14 14 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 14 18 13 14 18 6 9 6 9 22 23 22 23 1 10 1 10 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 -0.2773 178.8695 -179.9558 -0.8089 0.2423 -179.7538 179.9207 -0.0755 -0.1438 179.995 -179.2931 0.8456 0.6081 -177.887 -179.5282 1.9767 -136.4245 105.7758 -17.6503 43.7225 -74.0772 162.4967 -0.6619 179.8536 177.8324 -1.6521 -21.8286 -146.8696 159.6401 34.5991 0.2131 -179.7907 179.6946 -0.3092 54.7772 175.8413 -65.0781 -62.4114 58.6527 177.7332 179.4439 -59.492 59.5885 66.4102 -174.8813 -54.4249 -175.2516 -56.5431 63.9132 -56.9564 61.7521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.399353 0.000000 2.468586 1.398476 0.000000 2.789361 2.382088 1.419730 0.000000 2.402661 2.753880 2.461266 1.399856 0.000000 1.389268 2.404223 2.854805 2.427645 1.393977 0.000000 1.087828 2.164070 3.443268 3.877081 3.394201 2.155371 0.000000 2.141520 1.089101 2.137305 3.372826 3.842757 3.381345 2.465483 0.000000 3.391977 3.843609 3.440067 2.154932 1.089799 2.155933 4.298395 4.932528 0.000000 2.158627 3.398989 3.942590 3.410609 2.153294 1.087829 2.497200 4.287961 2.479849 0.000000 4.195832 3.677872 2.437800 1.407170 2.421369 3.703601 5.283573 4.565011 2.636256 4.572969 0.000000 3.985393 2.674808 1.640378 2.671687 3.971469 4.495162 4.838843 2.835121 4.826519 5.582919 2.967005 0.000000 4.730857 3.545778 2.345296 2.899036 4.250577 5.011830 5.653063 3.833143 4.933324 6.071157 2.738167 1.256565 0.000000 4.892380 3.687772 2.698123 3.397215 4.668506 5.295997 5.733911 3.837745 5.396425 6.343917 3.354651 1.650043 2.368004 0.000000 5.082407 4.071185 2.935139 3.156001 4.370569 5.204284 6.013186 4.467852 4.917266 6.195655 2.799215 2.315678 2.733851 1.099600 0.000000 5.921579 4.653307 3.669245 4.376604 5.699375 6.363855 6.733932 4.666939 6.389319 7.421761 4.141425 2.302875 2.692551 1.101341 1.768304 0.000000 4.755851 3.614215 2.987129 3.822102 4.911990 5.309117 5.463002 3.613548 5.709861 6.311226 4.058906 2.291234 3.301387 1.102137 1.764426 1.765672 0.000000 4.461883 3.078448 2.728408 4.040677 5.168736 5.345988 5.037863 2.632276 6.136595 6.399411 4.551686 1.642603 2.358025 2.701695 3.680540 2.958915 2.945425 0.000000 4.351833 3.023985 3.052861 4.451289 5.441686 5.408017 4.760615 2.306759 6.468678 6.417170 5.138262 2.299776 3.302591 2.940384 3.966390 3.269116 2.756217 1.102907 0.000000 5.557696 4.169686 3.684112 4.896258 6.118013 6.400482 6.134022 3.710152 7.032406 7.464723 5.172055 2.286743 2.656330 2.964570 3.985130 2.798526 3.308621 1.100469 1.759438 0.000000 4.345510 3.084029 2.979519 4.250542 5.233712 5.279875 4.825258 2.580104 6.213507 6.280167 4.891628 2.314899 2.739764 3.685582 4.573031 3.993878 3.961961 1.100663 1.764564 1.765029 0.000000 4.660816 3.870820 2.497080 1.997362 3.245595 4.410078 5.729318 4.587388 3.587882 5.358942 1.015851 2.443380 1.903105 2.902562 2.498404 3.501632 3.803874 4.003248 4.733322 4.463882 4.383952 0.000000 4.685962 4.377875 3.250731 2.030519 2.584435 3.954060 5.758476 5.326035 2.421125 4.666902 1.011497 3.868443 3.447888 4.340276 3.740892 5.065684 5.068508 5.398026 6.044733 6.004149 5.615445 1.672780 0.000000 2.0067530 1.0436454 0.7611312 1 -392.260840176 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=516791585. 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= 6.29D+01 4.20D+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= 4.30D+00 3.04D-01. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 6.04D-02 4.36D-02. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 4.84D-04 3.40D-03. 69 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 2.28D-06 1.53D-04. 69 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 8.96D-09 1.05D-05. 48 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 4.22D-11 6.79D-07. 9 vectors produced by pass 7 Test12= 8.63D-15 1.39D-09 XBig12= 1.70D-13 3.94D-08. 3 vectors produced by pass 8 Test12= 8.63D-15 1.39D-09 XBig12= 6.05D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 474 with 72 vectors. Isotropic polarizability for W= 0.000000 121.30 Bohr**3. 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-0.00086 -0.00299 0.00106 0.00027 0.00112 -0.00162 -0.00307 -0.00107 -0.00201 -0.00005 0.00010 0.00313 0.00164 0.00802 0.00033 -0.00382 0.00033 0.00043 0.00076 0.00211 -0.00554 0.01224 0.01247 0.04994 0.02388 -0.04743 0.03454 -0.06203 -0.00005 0.01013 -0.01598 0.01264 0.00344 0.05211 0.18074 -0.14854 0.69718 -1.09746 0.01447 0.00027 0.00042 -0.00101 0.00153 0.00148 -0.00118 -0.00099 -0.00527 0.00414 -0.00032 -0.00088 0.00039 -0.00102 -0.00048 -0.00153 -0.00113 -0.00186 -0.00202 -0.00258 0.00011 0.00236 -0.00075 -0.00066 0.00452 0.00872 0.00187 -0.00506 0.00040 -0.00064 -0.00158 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 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 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 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|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 1.99651 0.66917 0.74748 0.71770 0.60175 0.48476 0.20195 0.22916 0.45566 0.00334 0.00635 0.00300 0.01108 0.01103 1.99655 0.67415 0.73454 0.74080 0.57256 0.53073 0.21528 0.26429 0.44590 0.00249 0.00549 0.00490 0.01021 0.01336 1.99693 0.67669 0.78920 0.71121 0.52705 0.55190 0.16854 0.10999 0.35735 0.00277 0.00555 0.00500 0.00678 0.01245 1.99650 0.68336 0.76233 0.69045 0.57018 0.42788 0.17739 0.14426 0.36465 0.00500 0.00775 0.01240 0.01868 0.01478 1.99648 0.66836 0.73128 0.72972 0.61511 0.47825 0.21353 0.22142 0.47092 0.00263 0.00501 0.00469 0.00935 0.01159 1.99649 0.67280 0.72498 0.74641 0.58891 0.49691 0.25675 0.19940 0.43778 0.00372 0.00275 0.00741 0.01248 0.00960 0.53579 0.37936 0.00246 0.00659 0.00310 0.53471 0.38499 0.00451 0.00456 0.00315 0.53425 0.38382 0.00400 0.00469 0.00348 0.53616 0.37293 0.00699 0.00221 0.00294 1.99679 0.76266 0.79423 0.76241 0.96653 0.82653 0.40664 0.36802 0.75311 0.00233 0.00657 0.00571 0.00481 0.00829 1.99647 0.49204 0.51689 0.51073 0.51247 0.21044 0.15805 0.13996 0.15096 0.01014 0.00954 0.01165 0.01505 0.00637 0.51151 0.77125 0.00090 0.00274 0.00170 1.99660 0.64796 0.67638 0.66360 0.72654 0.62815 0.34304 0.32808 0.42422 0.00294 0.00222 0.00951 0.00698 0.00316 0.52432 0.40442 0.00366 0.00426 0.00415 0.52603 0.42172 0.00597 0.00272 0.00317 0.52508 0.41871 0.00259 0.00543 0.00387 1.99662 0.64736 0.68294 0.69947 0.68683 0.63616 0.34860 0.38409 0.35904 0.00607 0.00384 0.00467 0.00846 0.00172 0.52520 0.41994 0.00272 0.00561 0.00368 0.52575 0.41906 0.00593 0.00326 0.00276 0.52560 0.41521 0.00354 0.00287 0.00551 0.49941 0.20720 0.01251 0.00398 0.00880 0.51934 0.21099 0.00766 0.00816 0.00782 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 H C H H H C H H H H H -0.138946 -0.211260 0.078580 0.124371 -0.158346 -0.156392 0.072705 0.068080 0.069755 0.078772 -0.664628 0.259240 -0.288099 -0.459371 0.059197 0.040402 0.044315 -0.465861 0.042849 0.043251 0.047271 0.268098 0.246017 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 14 18 C C C C C C N B C C -0.066241 -0.143179 0.078580 0.124371 -0.088591 -0.077620 -0.150514 -0.028859 -0.315457 -0.332490 -1.00000 152.023 7.896 137.118 10.633 -14.843 74.757 136.780 6.346 139.083 9.520 -13.533 77.031 -53.6802 -22.8312 0.0004 0.0004 0.0007 11.0914 76.2757 111.6499 179.9280 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 65.1506 111.3953 179.5220 212.6874 235.2105 258.0953 303.6258 324.5269 367.4103 394.4574 458.1151 472.5896 506.4398 560.1839 583.5772 681.1120 729.3255 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AuxInfo=1/0/N:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4HCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.4571,.6424,.421;.8939,.9617,.5975;1.426,2.2384,.3907;.4946,3.2263,-.0243;-.8623,2.9287,-.1969;-1.3406,1.6379,.0227;-.8114,-.3706,.5986;1.5703,.1748,.9281;-1.546,3.7157,-.5144;-2.397,1.4203,-.1187;.9526,4.5283,-.2986;3.0133,2.5934,.603;3.074,3.6889,1.2156;3.7564,2.7738,-.8591;3.2661,3.5156,-1.506;4.8076,3.0851,-.7541;3.7652,1.8254,-1.4205;3.7935,1.4617,1.5023;3.8549,.4881,.9879;4.8321,1.7602,1.7108;3.3197,1.2692,2.4769;1.8376,4.6917,.1727;.2772,5.2447,-.0671; Gaussian 16 GINC-IRENE3545 ZOUBRITL H_Me-H- ES64L-G16RevC.01 24-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:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4HCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.4571,.6424,.421;.8939,.9617,.5975;1.426,2.2384,.3907;.4946,3.2263,-.0243;-.8623,2.9287,-.1969;-1.3406,1.6379,.0227;-.8114,-.3706,.5986;1.5703,.1748,.9281;-1.546,3.7157,-.5144;-2.397,1.4203,-.1187;.9526,4.5283,-.2986;3.0133,2.5934,.603;3.074,3.6889,1.2156;3.7564,2.7738,-.8591;3.2661,3.5156,-1.506;4.8076,3.0851,-.7541;3.7652,1.8254,-1.4205;3.7935,1.4617,1.5023;3.8549,.4881,.9879;4.8321,1.7602,1.7108;3.3197,1.2692,2.4769;1.8376,4.6917,.1727;.2772,5.2447,-.0671; NProcShared=64 Mem=60GB OldChk=H_Me-H-_DZ.chk Chk=H_Me-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 H_Me-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "H_Me-H-.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00343 0.00455 0.00772 0.01439 0.01582 0.01677 0.01795 0.02212 0.02401 0.02651 0.02807 0.02944 0.03194 0.03410 0.03635 0.03926 0.04070 0.04307 0.04382 0.04815 0.08841 0.10051 0.10322 0.10390 0.10908 0.11003 0.11655 0.12104 0.12291 0.12491 0.13857 0.14114 0.15350 0.16534 0.17048 0.17717 0.18815 0.19258 0.19570 0.21061 0.21281 0.22365 0.24082 0.32156 0.32397 0.32678 0.32838 0.33279 0.33438 0.34416 0.35421 0.35826 0.35972 0.36115 0.39492 0.43170 0.45216 0.46946 0.47421 0.48536 0.49397 0.52332 -1.28080282e-07 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 D47 D48 D49 D50 D51 D52 2.64091 2.62336 2.05267 2.64147 2.05509 2.67775 3.09644 2.64249 2.65725 2.62983 2.05645 2.05252 1.91640 1.90832 2.37152 3.11481 3.10044 2.07631 2.07964 2.08191 2.08248 2.07791 2.07829 2.07944 2.10134 2.10238 2.15996 2.06257 2.06056 2.01551 2.14271 2.12495 2.12138 2.08316 2.07828 2.10703 2.08403 2.09207 2.08299 2.10760 2.09259 1.93736 1.98739 1.94946 1.87824 1.92219 1.96359 1.89233 1.88059 1.92455 1.98010 1.95221 1.93200 1.86907 1.86121 1.86286 1.96041 1.93843 1.97628 1.85390 1.86331 1.86420 -0.00530 3.12132 -3.14008 -0.01346 0.00546 -3.13750 3.14024 -0.00272 -0.00208 -3.13825 -3.12872 0.01830 0.00940 -3.10295 -3.13756 0.03328 -2.41647 1.80714 -0.34755 0.73089 -1.32869 2.79980 -0.00949 -3.14019 3.10294 -0.02776 -0.37020 -2.58814 2.79991 0.58197 0.00170 -3.13855 3.13234 -0.00790 0.95486 3.07147 -1.13669 -1.09600 1.02060 3.09562 3.13213 -1.03445 1.04058 1.15590 -3.05387 -0.95647 -3.05974 -0.98633 1.11107 -0.99747 1.07595 -3.10984 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00003 0.00003 0.00004 0.00003 0.00004 0.00006 0.00007 0.00004 0.00012 0.00005 0.00004 0.00005 0.00006 0.00007 0.00003 -0.00001 0.00006 -0.00004 0.00002 -0.00002 0.00004 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00031 -0.00024 -0.00014 0.00001 -0.00005 -0.00007 -0.00005 0.00016 -0.00001 -0.00025 0.00010 0.00016 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00010 -0.00007 -0.00005 0.00000 0.00006 0.00005 0.00004 0.00003 0.00003 0.00009 0.00005 0.00010 -0.00018 -0.00017 -0.00017 -0.00016 0.00022 0.00013 0.00021 0.00012 0.00017 0.00025 0.00034 0.00019 0.00026 0.00035 -0.00014 -0.00020 -0.00005 -0.00011 -0.00032 0.00030 -0.00041 0.00021 0.00001 -0.00004 0.00007 0.00001 -0.00018 -0.00027 -0.00012 -0.00014 -0.00024 -0.00008 -0.00030 -0.00040 -0.00024 -0.00033 -0.00042 -0.00031 -0.00025 -0.00034 -0.00023 -0.00022 -0.00030 -0.00020 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00011 -0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 -0.00005 0.00006 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00000 0.00008 -0.00008 0.00003 -0.00007 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00003 -0.00007 -0.00004 -0.00004 -0.00004 -0.00002 -0.00011 0.00024 -0.00008 0.00006 -0.00000 -0.00002 0.00004 0.00001 0.00013 0.00009 -0.00016 0.00000 -0.00004 -0.00002 0.00007 0.00019 0.00008 0.00021 0.00006 0.00003 0.00004 0.00002 -0.00014 -0.00026 -0.00026 -0.00038 0.00009 0.00014 0.00021 0.00026 0.00014 0.00021 -0.00004 0.00001 0.00008 -0.00017 0.00002 -0.00004 -0.00003 -0.00009 -0.00016 -0.00012 -0.00011 -0.00007 -0.00010 -0.00008 -0.00003 -0.00001 0.00038 0.00034 0.00038 0.00046 0.00042 0.00046 0.00047 0.00042 0.00047 -0.00007 0.00008 0.00000 -0.00021 -0.00006 -0.00014 -0.00016 -0.00002 -0.00009 0.00004 0.00002 0.00003 0.00001 0.00003 0.00005 0.00006 0.00002 0.00002 0.00005 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00005 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00007 -0.00005 0.00002 -0.00007 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00026 -0.00021 -0.00021 -0.00002 -0.00009 -0.00011 -0.00007 0.00005 0.00023 -0.00033 0.00016 0.00016 -0.00002 0.00003 -0.00001 0.00009 0.00013 -0.00006 -0.00007 -0.00009 -0.00002 0.00013 0.00024 0.00013 0.00024 0.00009 0.00012 0.00009 0.00012 -0.00032 -0.00043 -0.00043 -0.00054 0.00031 0.00027 0.00042 0.00038 0.00031 0.00046 0.00030 0.00020 0.00034 0.00018 -0.00012 -0.00024 -0.00008 -0.00020 -0.00048 0.00019 -0.00052 0.00014 -0.00009 -0.00012 0.00003 0.00000 0.00020 0.00006 0.00027 0.00032 0.00018 0.00039 0.00016 0.00003 0.00023 -0.00040 -0.00033 -0.00031 -0.00046 -0.00039 -0.00037 -0.00038 -0.00032 -0.00029 2.64095 2.62338 2.05270 2.64148 2.05511 2.67780 3.09650 2.64251 2.65726 2.62989 2.05648 2.05256 1.91644 1.90835 2.37153 3.11481 3.10044 2.07633 2.07965 2.08189 2.08250 2.07793 2.07834 2.07945 2.10134 2.10238 2.15997 2.06257 2.06056 2.01550 2.14277 2.12490 2.12140 2.08309 2.07833 2.10700 2.08404 2.09209 2.08300 2.10761 2.09258 1.93710 1.98719 1.94926 1.87822 1.92210 1.96348 1.89226 1.88064 1.92478 1.97977 1.95238 1.93216 1.86905 1.86124 1.86285 1.96050 1.93856 1.97622 1.85383 1.86322 1.86418 -0.00517 3.12156 -3.13996 -0.01322 0.00555 -3.13738 3.14033 -0.00260 -0.00240 -3.13868 -3.12915 0.01775 0.00971 -3.10269 -3.13714 0.03365 -2.41615 1.80760 -0.34725 0.73108 -1.32835 2.79999 -0.00961 -3.14043 3.10286 -0.02796 -0.37068 -2.58795 2.79938 0.58212 0.00161 -3.13867 3.13238 -0.00790 0.95506 3.07153 -1.13643 -1.09568 1.02078 3.09601 3.13230 -1.03442 1.04081 1.15550 -3.05420 -0.95678 -3.06021 -0.98672 1.11070 -0.99786 1.07563 -3.11013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.001525 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.994855e-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 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 22 23 13 14 18 15 16 17 19 20 21 1.3975 1.3882 1.0862 1.3978 1.0875 1.417 1.6386 1.3983 1.4062 1.3916 1.0882 1.0861 1.0141 1.0098 1.255 1.6483 1.6407 1.0987 1.1005 1.1017 1.102 1.0996 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 3 3 3 13 13 14 12 12 12 15 15 16 12 12 12 19 19 20 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 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 22 23 23 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 119.1434 120.3979 120.4575 123.7567 118.1764 118.0615 115.4805 122.768 121.7508 121.5462 119.3563 119.0767 120.7238 119.4064 119.8669 119.3465 120.7568 119.8966 111.0024 113.8693 111.696 107.6153 110.1333 112.5052 108.4224 107.7498 110.2687 113.4511 111.8536 110.6954 107.0898 106.6395 106.7341 112.323 111.0639 113.2323 106.2204 106.7598 106.8107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 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 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 14 14 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 14 18 13 14 18 6 9 6 9 22 23 22 23 1 10 1 10 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 -0.3038 178.8386 -179.9135 -0.7711 0.3129 -179.7653 179.9224 -0.1558 -0.1192 -179.8084 -179.2625 1.0483 0.5384 -177.7861 -179.7689 1.9066 -138.4533 103.5417 -19.9129 41.8766 -76.1284 160.417 -0.5438 -179.9195 177.7852 -1.5905 -21.2109 -148.2892 160.4229 33.3446 0.0971 -179.8254 179.47 -0.4525 54.7097 175.9822 -65.1277 -62.7964 58.4761 177.3662 179.4581 -59.2695 59.6207 66.2283 -174.9737 -54.8016 -175.3104 -56.5123 63.6597 -57.1509 61.6472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 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 1.399353 0.000000 2.468586 1.398476 0.000000 2.789361 2.382088 1.419730 0.000000 2.402661 2.753880 2.461266 1.399856 0.000000 1.389268 2.404223 2.854805 2.427645 1.393977 0.000000 1.087828 2.164070 3.443268 3.877081 3.394201 2.155371 0.000000 2.141520 1.089101 2.137305 3.372826 3.842757 3.381345 2.465483 0.000000 3.391977 3.843609 3.440067 2.154932 1.089799 2.155933 4.298395 4.932528 0.000000 2.158627 3.398989 3.942590 3.410609 2.153294 1.087829 2.497200 4.287961 2.479849 0.000000 4.195832 3.677872 2.437800 1.407170 2.421369 3.703601 5.283573 4.565011 2.636256 4.572969 0.000000 3.985393 2.674808 1.640378 2.671687 3.971469 4.495162 4.838843 2.835121 4.826519 5.582919 2.967005 0.000000 4.730857 3.545778 2.345296 2.899036 4.250577 5.011830 5.653063 3.833143 4.933324 6.071157 2.738167 1.256565 0.000000 4.892380 3.687772 2.698123 3.397215 4.668506 5.295997 5.733911 3.837745 5.396425 6.343917 3.354651 1.650043 2.368004 0.000000 5.082407 4.071185 2.935139 3.156001 4.370569 5.204284 6.013186 4.467852 4.917266 6.195655 2.799215 2.315678 2.733851 1.099600 0.000000 5.921579 4.653307 3.669245 4.376604 5.699375 6.363855 6.733932 4.666939 6.389319 7.421761 4.141425 2.302875 2.692551 1.101341 1.768304 0.000000 4.755851 3.614215 2.987129 3.822102 4.911990 5.309117 5.463002 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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 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0.01675 0.27365 0.42521 0.02413 -0.00735 0.01291 0.01442 0.01572 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 H C H H H C H H H H H -0.383367 0.417700 1.148317 -1.353687 -0.405014 -0.385024 0.174669 0.139560 0.158060 0.166118 -0.300192 -0.179507 -0.183909 -0.570049 0.114657 0.091687 0.109177 -0.579172 0.097597 0.112712 0.105343 0.263010 0.241315 -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 -0.277742 -0.267314 -0.257043 -0.239897 -0.207737 0.079942 0.088462 0.091229 0.103867 0.107762 1.073857 1.352058 1.072936 1.113336 1.341043 0.109036 0.113536 0.114921 0.125692 0.128840 3.904967183688D+02 -11.6627 -10.7934 -1.2522 15.9400 -109.1939 -92.4259 -78.7438 -29.8050 -4.4049 -0.2820 -15.7393 1.0286 14.7107 -29.8050 -4.4049 -0.2820 -438.7075 -518.2667 -53.5229 -182.1274 -255.0005 -36.8881 -117.7655 -183.8123 -7.0313 -2.8966 -2888.3179 -2848.8310 -362.8889 -1035.8115 -188.1312 -965.5371 35.5017 -142.7364 -29.4242 -1129.1668 -543.5812 -621.5919 -32.0232 -39.8138 -285.1186 0 -392.3599423 3.362E-9 1.945E-5 -11.7018048,0.7647489,10.9370559,-22.1592724,-3.2749115,-0.2096369 C01 [X(C8H13B1N1)] -2.159787 0.1668456 -0.0827841 -0.000005434 -0.000010253 0.000000718 0.000007972 0.000001346 -0.000009379 0.000020946 -0.000012000 0.000006725 0.000005263 0.000039412 0.000014978 -0.000014251 0.000012405 0.000021179 -0.000001229 -0.000013192 0.000009768 0.000002331 -0.000017317 -0.000013769 0.000018262 -0.000017233 -0.000039064 -0.000013665 0.000013605 0.000040995 -0.000012313 -0.000002957 0.000017265 -0.000001287 -0.000021629 0.000001657 0.000005493 0.000015672 0.000004485 0.000005505 -0.000006130 0.000006950 -0.000007544 0.000002148 -0.000005982 -0.000024352 0.000044685 0.000002431 -0.000004175 0.000018577 -0.000020955 -0.000007752 0.000032526 -0.000027701 0.000003744 -0.000000053 -0.000042885 0.000011063 -0.000017825 -0.000026957 0.000018039 -0.000019447 -0.000026616 0.000011212 -0.000031202 -0.000012228 -0.000011713 -0.000007963 0.000042230 -0.000006111 -0.000003177 0.000056155 120.9033 AuxInfo=1/0/N:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4HCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.4451,.6404,.3966;.9034,.9621,.5725;1.4267,2.2447,.3853;.4908,3.2337,-.007;-.8636,2.9318,-.1792;-1.3346,1.6376,.0204;-.7934,-.3757,.5585;1.583,.173,.8859;-1.5519,3.7182,-.4826;-2.3889,1.4175,-.1198;.9373,4.5422,-.2635;3.014,2.594,.5939;3.0851,3.6963,1.1895;3.7591,2.7433,-.8687;3.2766,3.4736,-1.5328;4.8113,3.0478,-.7632;3.7596,1.7811,-1.4054;3.7871,1.4774,1.5143;3.842,.4936,1.0208;4.8254,1.7796,1.7133;3.31,1.3155,2.492;1.828,4.7175,.1887;.2589,5.2564,-.0412; Gaussian 16 GINC-IRENE3545 ZOUBRITL H_Me-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:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:23nC3C3C3C3C3C3HHHHNB4HCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.4451,.6404,.3966;.9034,.9621,.5725;1.4267,2.2447,.3853;.4908,3.2337,-.007;-.8636,2.9318,-.1792;-1.3346,1.6376,.0204;-.7934,-.3757,.5585;1.583,.173,.8859;-1.5519,3.7182,-.4826;-2.3889,1.4175,-.1198;.9373,4.5422,-.2635;3.014,2.594,.5939;3.0851,3.6963,1.1895;3.7591,2.7433,-.8687;3.2766,3.4736,-1.5328;4.8113,3.0478,-.7632;3.7596,1.7811,-1.4054;3.7871,1.4774,1.5143;3.842,.4936,1.0208;4.8254,1.7796,1.7133;3.31,1.3155,2.492;1.828,4.7175,.1887;.2589,5.2564,-.0412; H_Me-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 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 22 23 13 14 18 15 16 17 19 20 21 1.3975 1.3882 1.0862 1.3978 1.0875 1.417 1.6386 1.3983 1.4062 1.3916 1.0882 1.0861 1.0141 1.0098 1.255 1.6483 1.6407 1.0987 1.1005 1.1017 1.102 1.0996 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 3 3 3 13 13 14 12 12 12 15 15 16 12 12 12 19 19 20 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 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 22 23 23 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 119.1434 120.3979 120.4575 123.7567 118.1764 118.0615 115.4805 122.768 121.7508 121.5462 119.3563 119.0767 120.7238 119.4064 119.8669 119.3465 120.7568 119.8966 111.0024 113.8693 111.696 107.6153 110.1333 112.5052 108.4224 107.7498 110.2687 113.4511 111.8536 110.6954 107.0898 106.6395 106.7341 112.323 111.0639 113.2323 106.2204 106.7598 106.8107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 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 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 14 14 14 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 14 18 13 14 18 6 9 6 9 22 23 22 23 1 10 1 10 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 -0.3038 178.8386 -179.9135 -0.7711 0.3129 -179.7653 179.9224 -0.1558 -0.1192 -179.8084 -179.2625 1.0483 0.5384 -177.7861 -179.7689 1.9066 -138.4533 103.5417 -19.9129 41.8766 -76.1284 160.417 -0.5438 -179.9195 177.7852 -1.5905 -21.2109 -148.2892 160.4229 33.3446 0.0971 -179.8254 179.47 -0.4525 54.7097 175.9822 -65.1277 -62.7964 58.4761 177.3662 179.4581 -59.2695 59.6207 66.2283 -174.9737 -54.8016 -175.3104 -56.5123 63.6597 -57.1509 61.6472 -178.1808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00234 0.00300 0.00444 0.00777 0.01483 0.01622 0.01695 0.01998 0.02232 0.02391 0.02610 0.02792 0.02904 0.03071 0.03301 0.03460 0.03828 0.04045 0.04155 0.04325 0.04627 0.09123 0.09709 0.09796 0.10004 0.10830 0.10929 0.11534 0.11572 0.12105 0.12334 0.13619 0.13747 0.14936 0.16258 0.16664 0.17535 0.18761 0.19212 0.19349 0.20766 0.21164 0.22319 0.23781 0.31732 0.31810 0.32090 0.32334 0.32900 0.33060 0.33707 0.34980 0.35315 0.35564 0.35679 0.38383 0.42344 0.45285 0.46018 0.47007 0.47357 0.48964 0.51326 Angle between quadratic step and forces= 65.74 degrees. 1 2 0.00050160 0.00000015 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D47 D48 D49 D50 D51 D52 2.64091 2.62336 2.05267 2.64147 2.05509 2.67775 3.09644 2.64249 2.65725 2.62983 2.05645 2.05252 1.91640 1.90832 2.37152 3.11481 3.10044 2.07631 2.07964 2.08191 2.08248 2.07791 2.07829 2.07944 2.10134 2.10238 2.15996 2.06257 2.06056 2.01551 2.14271 2.12495 2.12138 2.08316 2.07828 2.10703 2.08403 2.09207 2.08299 2.10760 2.09259 1.93736 1.98739 1.94946 1.87824 1.92219 1.96359 1.89233 1.88059 1.92455 1.98010 1.95221 1.93200 1.86907 1.86121 1.86286 1.96041 1.93843 1.97628 1.85390 1.86331 1.86420 -0.00530 3.12132 -3.14008 -0.01346 0.00546 -3.13750 3.14024 -0.00272 -0.00208 -3.13825 -3.12872 0.01830 0.00940 -3.10295 -3.13756 0.03328 -2.41647 1.80714 -0.34755 0.73089 -1.32869 2.79980 -0.00949 -3.14019 3.10294 -0.02776 -0.37020 -2.58814 2.79991 0.58197 0.00170 -3.13855 3.13234 -0.00790 0.95486 3.07147 -1.13669 -1.09600 1.02060 3.09562 3.13213 -1.03445 1.04058 1.15590 -3.05387 -0.95647 -3.05974 -0.98633 1.11107 -0.99747 1.07595 -3.10984 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00003 0.00001 0.00003 0.00005 0.00006 0.00003 -0.00002 0.00005 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 0.00006 0.00002 -0.00001 0.00001 0.00003 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00003 -0.00008 0.00005 -0.00003 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00026 -0.00018 -0.00021 0.00000 -0.00007 -0.00015 -0.00007 -0.00011 0.00038 -0.00028 0.00018 0.00018 -0.00006 0.00001 -0.00003 0.00024 0.00016 -0.00019 -0.00008 -0.00011 -0.00004 0.00015 0.00026 0.00017 0.00028 0.00012 0.00014 0.00010 0.00013 -0.00039 -0.00051 -0.00051 -0.00063 0.00039 0.00038 0.00051 0.00050 -0.00031 -0.00020 -0.00053 -0.00044 -0.00032 -0.00065 -0.00015 -0.00026 -0.00014 -0.00026 -0.00047 0.00018 -0.00047 0.00018 -0.00012 -0.00014 -0.00001 -0.00003 0.00044 0.00030 0.00049 0.00052 0.00037 0.00057 0.00047 0.00032 0.00052 -0.00027 -0.00011 -0.00017 -0.00042 -0.00026 -0.00032 -0.00036 -0.00019 -0.00026 0.00005 0.00002 0.00003 0.00001 0.00003 0.00005 0.00006 0.00003 -0.00002 0.00005 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 0.00006 0.00002 -0.00001 0.00001 0.00003 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00003 -0.00008 0.00005 -0.00003 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00026 -0.00018 -0.00021 0.00000 -0.00007 -0.00015 -0.00007 -0.00011 0.00038 -0.00028 0.00018 0.00018 -0.00006 0.00001 -0.00003 0.00024 0.00016 -0.00019 -0.00008 -0.00011 -0.00004 0.00015 0.00026 0.00017 0.00028 0.00012 0.00014 0.00010 0.00013 -0.00039 -0.00051 -0.00051 -0.00063 0.00039 0.00038 0.00051 0.00050 -0.00031 -0.00020 -0.00053 -0.00044 -0.00032 -0.00065 -0.00015 -0.00026 -0.00014 -0.00026 -0.00047 0.00018 -0.00047 0.00018 -0.00012 -0.00014 -0.00001 -0.00003 0.00044 0.00030 0.00049 0.00052 0.00037 0.00057 0.00047 0.00032 0.00052 -0.00027 -0.00011 -0.00017 -0.00042 -0.00026 -0.00032 -0.00036 -0.00019 -0.00026 2.64095 2.62338 2.05270 2.64148 2.05512 2.67780 3.09650 2.64251 2.65722 2.62988 2.05648 2.05256 1.91644 1.90835 2.37152 3.11483 3.10044 2.07637 2.07965 2.08190 2.08249 2.07794 2.07835 2.07945 2.10134 2.10237 2.15997 2.06256 2.06056 2.01550 2.14276 2.12491 2.12141 2.08308 2.07833 2.10700 2.08403 2.09210 2.08300 2.10761 2.09258 1.93710 1.98721 1.94925 1.87824 1.92212 1.96344 1.89226 1.88048 1.92493 1.97982 1.95239 1.93218 1.86901 1.86122 1.86283 1.96065 1.93859 1.97609 1.85381 1.86320 1.86416 -0.00515 3.12158 -3.13992 -0.01318 0.00558 -3.13735 3.14034 -0.00259 -0.00247 -3.13876 -3.12923 0.01767 0.00978 -3.10257 -3.13705 0.03378 -2.41678 1.80695 -0.34807 0.73045 -1.32901 2.79915 -0.00964 -3.14044 3.10279 -0.02801 -0.37067 -2.58795 2.79943 0.58215 0.00158 -3.13869 3.13233 -0.00793 0.95531 3.07176 -1.13620 -1.09549 1.02097 3.09619 3.13261 -1.03413 1.04110 1.15563 -3.05397 -0.95664 -3.06017 -0.98658 1.11075 -0.99783 1.07576 -3.11010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.002385 0.000502 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.898340e-08 0.000000 1.397509 0.000000 2.465325 1.397806 0.000000 2.786428 2.380331 1.417006 0.000000 2.399475 2.750859 2.456951 1.398343 0.000000 1.388224 2.402041 2.850737 2.424968 1.391649 0.000000 1.086225 2.160821 3.438806 3.872547 3.389515 2.153087 0.000000 2.137980 1.087506 2.136988 3.370090 3.838122 3.377310 2.460777 0.000000 3.386922 3.839020 3.434687 2.152657 1.088228 2.151572 4.291786 4.926333 0.000000 2.156170 3.395038 3.936842 3.406507 2.150167 1.086149 2.494286 4.282083 2.474961 0.000000 4.191767 3.676498 2.436966 1.406154 2.417393 3.698490 5.277917 4.563672 2.631238 4.565981 0.000000 3.977578 2.667967 1.638563 2.671409 3.968327 4.489300 4.828733 2.827414 4.823922 5.575399 2.973664 0.000000 4.736061 3.551975 2.346140 2.894139 4.248594 5.013890 5.658842 3.842177 4.929377 6.072287 2.727552 1.254952 0.000000 4.868143 3.661208 2.694625 3.415336 4.677663 5.287632 5.700023 3.797410 5.413569 6.333787 3.400688 1.648284 2.366248 0.000000 5.059752 4.046192 2.934478 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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= 7.48D+01 3.64D+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= 7.04D+00 3.61D-01. 69 vectors produced by pass 2 Test12= 1.40D-14 1.39D-09 XBig12= 1.45D-01 6.06D-02. 69 vectors produced by pass 3 Test12= 1.40D-14 1.39D-09 XBig12= 1.58D-03 5.93D-03. 69 vectors produced by pass 4 Test12= 1.40D-14 1.39D-09 XBig12= 1.27D-05 4.52D-04. 69 vectors produced by pass 5 Test12= 1.40D-14 1.39D-09 XBig12= 9.48D-08 2.56D-05. 69 vectors produced by pass 6 Test12= 1.40D-14 1.39D-09 XBig12= 5.63D-10 2.04D-06. 26 vectors produced by pass 7 Test12= 1.40D-14 1.39D-09 XBig12= 3.38D-12 1.68D-07. 3 vectors produced by pass 8 Test12= 1.40D-14 1.39D-09 XBig12= 2.11D-14 1.51D-08. 1 vectors produced by pass 9 Test12= 1.40D-14 1.39D-09 XBig12= 1.07D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 72 vectors. Isotropic polarizability for W= 0.000000 152.34 Bohr**3. 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|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 1.10436 0.88477 0.23542 0.22415 0.18178 0.74820 0.52759 0.50724 0.45463 0.44490 0.17781 0.23807 0.38793 0.14223 -0.05433 0.10277 0.01725 0.00491 0.01106 0.00475 0.01928 0.01858 1.10445 0.88472 0.22997 0.23241 0.17201 0.75531 0.51928 0.52276 0.43353 0.45315 0.19327 0.23987 0.37451 -0.32952 -0.10253 -0.17837 0.01668 0.00368 0.00903 0.00794 0.01697 0.02316 1.10457 0.88472 0.24343 0.22114 0.15711 0.76021 0.56015 0.50739 0.40241 0.48726 0.24583 0.15506 0.33034 -0.71558 0.09842 -0.66379 0.01675 0.00419 0.00919 0.00869 0.01315 0.02105 1.10454 0.88482 0.23953 0.21115 0.17090 0.76380 0.53919 0.49904 0.43862 0.39122 0.18170 0.11417 0.31697 0.40846 0.82293 0.08986 0.07903 0.00737 0.01286 0.02028 0.03214 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0.00335 1.10438 0.88491 0.20792 0.20373 0.22334 0.73423 0.49023 0.48104 0.52560 0.50695 0.34915 0.34269 0.39586 0.06352 0.01729 0.01748 -0.01358 0.00468 0.00360 0.01316 0.00976 0.00412 0.27131 0.48472 0.11134 -0.00585 0.00707 0.00824 0.00852 0.27109 0.49348 0.11762 0.00277 0.01138 0.00556 0.00642 0.27056 0.49131 0.11312 -0.00751 0.00536 0.01032 0.00766 1.10437 0.88492 0.20973 0.21452 0.21155 0.73351 0.49389 0.50658 0.49878 0.51719 0.37156 0.37573 0.35660 0.04808 0.04073 -0.01725 -0.00666 0.00899 0.00551 0.00609 0.01200 0.00277 0.27087 0.49181 0.12045 -0.00425 0.00550 0.01095 0.00708 0.27107 0.49158 0.10837 -0.00724 0.01128 0.00653 0.00570 0.27126 0.48775 0.11403 -0.00168 0.00691 0.00595 0.01044 0.26624 0.39947 0.04765 -0.02210 0.02117 0.00781 0.01675 0.27365 0.42521 0.02413 -0.00735 0.01291 0.01442 0.01572 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 H C H H H C H H H H H -0.383367 0.417700 1.148317 -1.353687 -0.405014 -0.385024 0.174669 0.139560 0.158060 0.166118 -0.300192 -0.179507 -0.183909 -0.570049 0.114657 0.091687 0.109177 -0.579172 0.097597 0.112712 0.105343 0.263010 0.241315 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 14 18 C C C C C C N B C C -0.208698 0.557260 1.148317 -1.353687 -0.246954 -0.218906 0.204133 -0.363416 -0.254529 -0.263519 -1.00000 177.210 7.477 164.490 6.771 -12.687 115.326 152.312 4.991 156.815 6.014 -9.738 109.395 -40.6447 -8.9632 0.0006 0.0008 0.0009 29.1697 74.5817 113.7366 186.1446 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 61.9301 113.6119 186.0908 214.5520 234.6320 252.7173 291.6537 316.7254 370.1372 386.3003 455.1722 467.4469 500.0283 564.8343 581.6057 679.8091 720.3603 737.1276 745.9233 764.8498 787.7403 802.0841 850.2383 864.7342 904.9171 937.2893 960.9766 978.6249 1009.6224 1061.9088 1078.0574 1098.9320 1134.6356 1167.3744 1175.4749 1199.1141 1276.5034 1286.4058 1295.8184 1308.0822 1358.3548 1469.9848 1476.2146 1477.7326 1482.2014 1498.1516 1516.5298 1626.6291 1645.1934 1657.1263 2146.2035 2966.4302 2970.8701 3021.8976 3024.8799 3038.1143 3057.5612 3140.1940 3147.9798 3165.5976 3184.9338 3534.7293 3654.0900 2.9546 3.2155 3.1410 2.9523 1.2430 1.6478 1.1951 3.1024 2.6012 1.0592 3.0407 2.8907 2.8206 3.6706 4.3799 3.9925 1.5898 1.2679 1.2160 2.2907 1.9529 1.6071 2.4440 1.7880 1.5807 1.5444 1.7253 1.3359 2.0772 2.4873 1.9626 1.5278 1.6349 1.2894 1.0947 1.9999 1.9318 1.5329 1.2653 2.3096 2.3473 1.0555 1.4868 1.0955 1.4013 1.0591 2.4967 2.7655 2.4019 2.2442 1.0771 1.0375 1.0381 1.0977 1.0972 1.0992 1.0953 1.0863 1.0869 1.0910 1.0981 1.0516 1.0938 0.0067 0.0245 0.0641 0.0801 0.0403 0.0620 0.0599 0.1834 0.2100 0.0931 0.3712 0.3721 0.4155 0.6900 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