Gaussian 09 31-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,CHelpG) 168.94609999999994 0 1 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.4404,1.0164,.2723;1.4941,.7596,.2508;2.4484,1.765,.1854;1.8767,-.5807,.2887;2.134,2.8033,.1535;3.2249,-.9031,.2605;1.1323,-1.3665,.3393;4.1465,.1339,.1962;3.5382,-1.9417,.2846;6.0188,-.688,-1.1839;5.6752,.0087,-1.9456;7.1058,-.7627,-1.2022;5.57,-1.6679,-1.3425;6.0812,-1.0025,1.2677;5.6611,-2.0038,1.1897;7.1685,-1.0526,1.2191;5.7664,-.5373,2.1999;5.5929,-.1692,.1416;6.0312,2.28,.5376;6.0026,.7874,.2541;3.8239,1.4878,.1542;4.9553,2.6449,.0077;5.2328,3.0591,-1.5381;4.5728,4.0892,.6085;5.0485,4.3877,-1.6603;5.5127,2.4454,-2.3934;4.6594,5.0048,-.3754;4.3021,4.3625,1.6262;5.1636,4.9665,-2.5749;4.4816,6.0736,-.2729; g09 Output=Benzo_Me_Borole-H2_NBO.log NProcShared=8 Mem=42GB Chk=Benzo_Me_Borole-H2_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 99/5=1,9=1/99 Benzo_Me_Borole-H2 ESP (5D, 7F) 1 1 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 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 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 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 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 0 0 0 0 0 0 0 168.94609999999994 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0.00549 0.00843 0.00827 0.27107 0.47438 0.02057 -0.00362 0.01364 0.00486 0.00320 0.27154 0.47093 0.01969 -0.00200 0.00614 0.01190 0.00356 1.10437 0.88484 0.22582 0.21362 0.19826 0.74000 0.53362 0.51203 0.48345 0.52199 0.32368 0.27415 0.22289 0.07239 0.02675 -0.01796 -0.03020 0.01383 0.00749 0.01468 0.01327 0.00730 0.27179 0.47116 0.02835 0.00814 0.00605 0.01214 0.00374 0.27101 0.47437 0.01830 0.00129 0.01364 0.00442 0.00362 0.27012 0.46954 0.00175 -0.00860 0.00527 0.00559 0.01085 1.09540 0.89600 0.26158 0.27547 0.24918 0.85948 0.61303 0.63073 0.59212 0.66386 0.38798 0.41923 0.37205 -0.44359 0.00118 -0.04182 -0.05070 0.00928 0.00836 0.00656 0.00733 0.00667 0.25544 0.56146 0.26709 -0.07916 0.00578 0.00325 0.00365 0.24923 0.37964 0.05823 -0.01216 0.00922 0.03268 0.00611 1.10458 0.88463 0.24080 0.23453 0.14690 0.76430 0.54720 0.53476 0.38483 0.45599 0.23316 0.17728 0.31730 -0.14413 -0.11775 -0.14581 -0.06372 0.00379 0.00900 0.01021 0.02264 0.01386 1.13182 0.85492 0.15664 0.17395 0.16703 0.59607 0.36242 0.39849 0.39590 0.12093 0.17310 0.11133 0.14317 0.16246 -0.00062 0.09309 0.05721 0.02727 0.01963 0.02201 0.02025 0.02654 1.10456 0.88453 0.16335 0.23558 0.22636 0.75482 0.40106 0.51588 0.51852 0.52179 0.37262 0.23088 0.32695 -0.07991 0.10987 0.07303 0.00719 0.00828 0.00365 0.01551 0.00661 0.00972 1.10454 0.88453 0.16157 0.24073 0.22442 0.75259 0.39830 0.54685 0.49561 0.56164 0.37016 0.30070 0.26044 -0.05243 0.03304 -0.01722 0.10554 0.01332 0.00611 0.01329 0.00433 0.00711 1.10450 0.88463 0.17377 0.23983 0.21663 0.75704 0.43569 0.52606 0.50283 0.47232 0.37347 0.19352 0.22573 -0.04858 0.02100 0.03404 0.03917 0.01233 0.00573 0.02501 0.00725 0.00944 0.27216 0.49950 0.09781 -0.01923 0.00682 0.00793 0.01078 1.10450 0.88462 0.17351 0.23017 0.22678 0.75597 0.43554 0.50739 0.52276 0.47191 0.37768 0.23325 0.18176 -0.04998 0.02930 0.08591 -0.04630 0.01897 0.00982 0.01499 0.01039 0.00546 0.27164 0.49709 0.07442 -0.02512 0.00653 0.00641 0.01233 0.27254 0.50077 0.06687 -0.03822 0.00615 0.00696 0.01130 0.27264 0.49976 0.06539 -0.04156 0.00628 0.01345 0.00459 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 24 25 26 27 28 29 30 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.220563 -0.499209 -0.238856 -0.399904 0.239317 -0.145913 0.232090 -0.181602 0.185788 -0.380158 0.198149 0.215908 0.218239 -0.346273 0.198628 0.213338 0.245475 0.180651 -0.017524 0.277055 0.385653 -0.213611 -0.410853 -0.415166 -0.211408 0.124231 -0.184384 0.156681 0.173632 0.179461 0.00000 alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.348358 -0.339247 -0.331813 -0.311804 -0.258417 0.030850 0.044066 0.046411 0.049617 0.052373 1.370298 1.166111 1.089723 1.213208 1.122007 0.173745 1.195684 0.172048 0.361638 0.295978 5.439041641317D+02 2.2247 -10.4691 0.9439 10.7444 -58.4467 -110.0034 -86.6518 -55.8533 4.1986 1.6702 26.5873 -24.9694 -1.6179 -55.8533 4.1986 1.6702 -884.5662 -475.1801 28.7900 -503.1551 -434.1443 32.5017 -359.0461 -133.2500 16.1383 5.9322 -9146.5640 -3745.3933 -508.2494 -3470.3666 346.1250 -2230.2147 214.4562 209.7030 220.6299 -3135.1053 -1792.1741 -676.1693 97.7983 92.0764 -605.6865 GINC-INSTRUMENT5 MEDEA 2021-05-31T00:00:00.000 0 Benzo_Me_Borole-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-546.4028628 RMSD=7.093e-09 Dipole=0.875281,-4.1188706,0.3713408 Quadrupole=19.7669824,-18.5641446,-1.2028377,-41.525542,3.1215283,1.2417223 PG=C01[X(C12H16B1N1)] 0 0.440354 1.016442 0.272322 0 1.494119 0.759607 0.250788 0 2.448354 1.765004 0.185398 0 1.876736 -0.580675 0.288736 0 2.133979 2.803333 0.153459 0 3.224866 -0.903116 0.260504 0 1.132318 -1.366505 0.339321 0 4.146509 0.133934 0.196185 0 3.538223 -1.941657 0.284559 0 6.018822 -0.688004 -1.183882 0 5.675158 0.008703 -1.945603 0 7.105804 -0.762663 -1.202184 0 5.570021 -1.66789 -1.342552 0 6.081244 -1.002459 1.267746 0 5.661071 -2.003805 1.189649 0 7.168483 -1.052591 1.219099 0 5.766397 -0.537319 2.199852 0 5.592863 -0.169227 0.141582 0 6.031199 2.280019 0.537584 0 6.002597 0.787388 0.254151 0 3.823949 1.487759 0.154205 0 4.955341 2.644879 0.007705 0 5.232792 3.059145 -1.538078 0 4.572835 4.089196 0.608515 0 5.048503 4.387709 -1.660328 0 5.512724 2.445398 -2.393404 0 4.659412 5.004802 -0.375374 0 4.302128 4.36247 1.626245 0 5.163589 4.966473 -2.574876 0 4.481593 6.07362 -0.272894 Gaussian 09 31-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO) 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 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.4404,1.0164,.2723;1.4941,.7596,.2508;2.4484,1.765,.1854;1.8767,-.5807,.2887;2.134,2.8033,.1535;3.2249,-.9031,.2605;1.1323,-1.3665,.3393;4.1465,.1339,.1962;3.5382,-1.9417,.2846;6.0188,-.688,-1.1839;5.6752,.0087,-1.9456;7.1058,-.7627,-1.2022;5.57,-1.6679,-1.3426;6.0812,-1.0025,1.2677;5.6611,-2.0038,1.1896;7.1685,-1.0526,1.2191;5.7664,-.5373,2.1999;5.5929,-.1692,.1416;6.0312,2.28,.5376;6.0026,.7874,.2542;3.8239,1.4878,.1542;4.9553,2.6449,.0077;5.2328,3.0591,-1.5381;4.5728,4.0892,.6085;5.0485,4.3877,-1.6603;5.5127,2.4454,-2.3934;4.6594,5.0048,-.3754;4.3021,4.3625,1.6262;5.1636,4.9665,-2.5749;4.4816,6.0736,-.2729; NProcShared=8 Mem=42GB OldChk=Benzo_Me_Borole-H2_ESP.chk Chk=Benzo_Me_Borole-H2_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,53=13/2 6/28=1,40=1,87=20/1,7 99/5=1,9=1/99 Benzo_Me_Borole-H2 NBO Structure from the checkpoint file: "Benzo_Me_Borole-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. H,0,0.440354,1.016442,0.272322 C,0,1.494119,0.759607,0.250788 C,0,2.448354,1.765004,0.185398 C,0,1.876736,-0.580675,0.288736 H,0,2.133979,2.803333,0.153459 C,0,3.224866,-0.903116,0.260504 H,0,1.132318,-1.366505,0.339321 C,0,4.146509,0.133934,0.196185 H,0,3.538223,-1.941657,0.284559 C,0,6.018822,-0.688004,-1.183882 H,0,5.675158,0.008703,-1.945603 H,0,7.105804,-0.762663,-1.202184 H,0,5.570021,-1.66789,-1.342552 C,0,6.081244,-1.002459,1.267746 H,0,5.661071,-2.003805,1.189649 H,0,7.168483,-1.052591,1.219099 H,0,5.766397,-0.537319,2.199852 N,0,5.592863,-0.169227,0.141582 H,0,6.031199,2.280019,0.537584 H,0,6.002597,0.787388,0.254151 C,0,3.823949,1.487759,0.154205 B,0,4.955341,2.644879,0.007705 C,0,5.232792,3.059145,-1.538078 C,0,4.572835,4.089196,0.608515 C,0,5.048503,4.387709,-1.660328 H,0,5.512724,2.445398,-2.393404 C,0,4.659412,5.004802,-0.375374 H,0,4.302128,4.36247,1.626245 H,0,5.163589,4.966473,-2.574876 H,0,4.481593,6.07362,-0.272894 Recover connectivity data from disk. (5D, 7F) 1 1 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 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 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 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.084827 0.000000 2.144753 1.387683 0.000000 2.148079 1.394343 2.416534 0.000000 2.464848 2.143761 1.085347 3.396466 0.000000 3.382063 2.400047 2.779834 1.386441 3.865134 0.000000 2.482285 2.158493 3.400293 1.083626 4.292484 2.144691 0.000000 3.810538 2.725733 2.354620 2.381407 3.343321 1.388897 3.370037 0.000000 4.283374 3.387673 3.864839 2.147750 4.950153 1.085052 2.474303 2.164694 0.000000 6.012069 4.962539 4.543173 4.397386 5.391653 3.152573 5.163180 2.466926 3.143459 0.000000 5.773898 4.782162 4.247119 4.446082 4.975537 3.420856 5.267777 2.634332 3.652946 1.087991 0.000000 7.054616 5.993283 5.477803 5.440507 6.266828 4.149803 6.198661 3.393634 4.040800 1.089697 1.787296 0.000000 6.010569 5.004443 4.885100 4.181326 5.834061 2.941840 4.755285 2.764176 2.617373 1.089392 1.784850 1.788231 0.000000 6.073423 5.018047 4.693423 4.337540 5.595229 3.030396 5.048403 2.486530 2.883696 2.472500 3.393076 2.684731 2.741861 0.000000 6.100760 5.087376 5.053117 4.142238 6.051665 2.830180 4.651754 2.801927 2.308578 2.737329 3.725613 3.057540 2.556007 1.088732 0.000000 7.102465 6.034906 5.593478 5.393595 6.430394 4.061202 6.108014 3.403898 3.852608 2.688673 3.656734 2.439385 3.081514 1.089481 1.782685 0.000000 5.873353 4.871676 4.513106 4.334017 5.342484 3.217803 5.061997 2.662574 3.256574 3.396481 4.182256 3.663146 3.723625 1.088258 1.783868 1.786960 0.000000 5.288786 4.204089 3.692033 3.741730 4.560716 2.481964 4.622666 1.478793 2.717259 1.485741 2.096371 2.108759 2.109305 1.483589 2.113947 2.103320 2.098114 0.000000 5.737991 4.793642 3.636764 5.050253 3.950915 4.252602 6.110277 2.876507 4.909328 3.431145 3.384060 3.665990 4.396997 3.363079 4.348946 3.586665 3.281867 2.519477 0.000000 5.566987 4.508565 3.686883 4.346898 4.363528 3.251712 5.325986 1.968610 3.677193 2.060336 2.356371 2.395962 2.960570 2.058425 2.963538 2.382423 2.365669 1.046741 1.519572 0.000000 3.418305 2.442876 1.403602 2.843968 2.141666 2.467080 3.927591 1.392354 3.443766 3.367772 3.166035 4.204136 3.904762 3.540698 4.078993 4.332815 3.472566 2.423803 2.376259 2.290637 0.000000 4.806968 3.948848 2.662844 4.467772 2.829565 3.955593 5.551277 2.644727 4.808449 3.695806 3.359014 4.207097 4.560812 4.019756 4.848227 4.476244 3.948380 2.888520 1.253541 2.146568 1.624942 0.000000 5.515219 4.739788 3.521117 5.277182 3.539686 4.792304 6.318615 3.569949 5.585838 3.845052 3.109174 4.269334 4.743081 5.008907 5.766921 5.315571 5.214538 3.656952 2.356452 2.994255 2.705164 1.624205 0.000000 5.160644 4.548915 3.177155 5.401750 2.794376 5.182790 6.455563 3.999483 6.127525 5.303320 4.938528 5.764989 6.159958 5.351153 6.216642 5.792079 5.036029 4.403709 2.324861 3.615485 2.744941 1.610384 2.470710 0.000000 6.027903 5.426706 4.128688 6.208365 3.780810 5.916762 7.241967 4.728090 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 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 24 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 25 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 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 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 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 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|23 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|24 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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27238 0.49470 0.02700 -0.03896 0.01389 0.00478 0.00564 1.10443 0.88468 0.23366 0.23865 0.16486 0.75660 0.52509 0.53366 0.42478 0.45302 0.24270 0.15001 0.36511 0.30183 0.06859 -0.02530 0.01796 0.00374 0.00408 0.01095 0.02253 0.01760 1.10444 0.88468 0.23651 0.23407 0.16483 0.75738 0.52927 0.52883 0.42348 0.46109 0.17945 0.25602 0.36262 -0.17349 0.05712 0.13707 0.03633 0.00371 0.00886 0.00448 0.02137 0.02075 1.10439 0.88474 0.23304 0.23554 0.17108 0.75319 0.52386 0.52902 0.43842 0.44959 0.20652 0.21608 0.37043 0.14315 0.03018 0.03419 0.01803 0.00375 0.00783 0.00713 0.01704 0.02272 0.27217 0.48296 0.02559 -0.04454 0.00472 0.01439 0.00539 1.10436 0.88468 0.23929 0.22957 0.17407 0.75171 0.53293 0.51572 0.44323 0.43728 0.17654 0.21408 0.37906 -0.01687 -0.05271 0.03958 0.03574 0.00394 0.01203 0.00475 0.01701 0.01991 0.27234 0.49308 0.02426 -0.04652 0.00913 0.00953 0.00608 1.10447 0.88462 0.18095 0.25100 0.19831 0.75176 0.44667 0.54746 0.49431 0.42960 0.07107 0.20100 0.40818 0.15009 0.23259 -0.23080 -0.02635 0.00596 0.00776 0.01273 0.03300 0.02723 0.27190 0.49154 0.04910 -0.02367 0.00519 0.01395 0.00620 1.10438 0.88480 0.22755 0.22576 0.18346 0.74215 0.53650 0.53453 0.45680 0.51641 0.32307 0.31848 0.17691 0.09836 0.03488 -0.01555 -0.02501 0.01614 0.00821 0.01403 0.01189 0.00639 0.27008 0.46586 0.02016 0.02355 0.00549 0.00843 0.00827 0.27107 0.47438 0.02057 -0.00362 0.01364 0.00486 0.00320 0.27154 0.47093 0.01969 -0.00200 0.00614 0.01190 0.00356 1.10437 0.88484 0.22582 0.21362 0.19826 0.74000 0.53362 0.51203 0.48345 0.52199 0.32368 0.27415 0.22289 0.07239 0.02675 -0.01796 -0.03020 0.01383 0.00749 0.01468 0.01327 0.00730 0.27179 0.47116 0.02835 0.00814 0.00605 0.01214 0.00374 0.27101 0.47437 0.01830 0.00129 0.01364 0.00442 0.00362 0.27012 0.46954 0.00175 -0.00860 0.00527 0.00559 0.01085 1.09540 0.89600 0.26158 0.27547 0.24918 0.85948 0.61303 0.63073 0.59212 0.66386 0.38798 0.41923 0.37205 -0.44359 0.00118 -0.04182 -0.05070 0.00928 0.00836 0.00656 0.00733 0.00667 0.25544 0.56146 0.26709 -0.07916 0.00578 0.00325 0.00365 0.24923 0.37964 0.05823 -0.01216 0.00922 0.03268 0.00611 1.10458 0.88463 0.24080 0.23453 0.14690 0.76430 0.54720 0.53476 0.38483 0.45599 0.23316 0.17728 0.31730 -0.14413 -0.11775 -0.14581 -0.06372 0.00379 0.00900 0.01021 0.02264 0.01386 1.13182 0.85492 0.15664 0.17395 0.16703 0.59607 0.36242 0.39849 0.39590 0.12093 0.17310 0.11133 0.14317 0.16246 -0.00062 0.09309 0.05721 0.02727 0.01963 0.02201 0.02025 0.02654 1.10456 0.88453 0.16335 0.23558 0.22636 0.75482 0.40106 0.51588 0.51852 0.52179 0.37262 0.23088 0.32695 -0.07991 0.10987 0.07303 0.00719 0.00828 0.00365 0.01551 0.00661 0.00972 1.10454 0.88453 0.16157 0.24073 0.22442 0.75259 0.39830 0.54685 0.49561 0.56164 0.37016 0.30070 0.26044 -0.05243 0.03304 -0.01722 0.10554 0.01332 0.00611 0.01329 0.00433 0.00711 1.10450 0.88463 0.17377 0.23983 0.21663 0.75704 0.43569 0.52606 0.50283 0.47232 0.37347 0.19352 0.22573 -0.04858 0.02100 0.03404 0.03917 0.01233 0.00573 0.02501 0.00725 0.00944 0.27216 0.49950 0.09781 -0.01923 0.00682 0.00793 0.01078 1.10450 0.88462 0.17351 0.23017 0.22678 0.75597 0.43554 0.50739 0.52276 0.47191 0.37768 0.23325 0.18176 -0.04998 0.02930 0.08591 -0.04630 0.01897 0.00982 0.01499 0.01039 0.00546 0.27164 0.49709 0.07442 -0.02512 0.00653 0.00641 0.01233 0.27254 0.50077 0.06687 -0.03822 0.00615 0.00696 0.01130 0.27264 0.49976 0.06539 -0.04156 0.00628 0.01345 0.00459 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 24 25 26 27 28 29 30 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.220563 -0.499209 -0.238856 -0.399903 0.239317 -0.145913 0.232090 -0.181602 0.185788 -0.380158 0.198149 0.215908 0.218239 -0.346273 0.198628 0.213338 0.245475 0.180651 -0.017524 0.277055 0.385653 -0.213611 -0.410853 -0.415166 -0.211408 0.124231 -0.184384 0.156681 0.173632 0.179461 0.00000 alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.348358 -0.339247 -0.331813 -0.311804 -0.258417 0.030850 0.044066 0.046411 0.049617 0.052373 1.370298 1.166111 1.089723 1.213208 1.122007 0.173745 1.195684 0.172048 0.361638 0.295978 5.439041640160D+02 2.2247 -10.4691 0.9439 10.7444 -58.4467 -110.0034 -86.6518 -55.8533 4.1986 1.6702 26.5873 -24.9694 -1.6179 -55.8533 4.1986 1.6702 -884.5663 -475.1801 28.7900 -503.1551 -434.1443 32.5017 -359.0461 -133.2500 16.1383 5.9322 -9146.5643 -3745.3933 -508.2494 -3470.3667 346.1250 -2230.2147 214.4562 209.7030 220.6299 -3135.1053 -1792.1741 -676.1693 97.7983 92.0764 -605.6865 GINC-INSTRUMENT5 MEDEA 2021-05-31T00:00:00.000 0 Benzo_Me_Borole-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-546.4028628 RMSD=1.314e-09 Dipole=0.8752809,-4.1188706,0.3713409 Quadrupole=19.7669802,-18.5641433,-1.2028369,-41.525543,3.1215295,1.2417226 PG=C01 [X(C12H16B1N1)] 0 0.440354 1.016442 0.272322 0 1.494119 0.759607 0.250788 0 2.448354 1.765004 0.185398 0 1.876736 -0.580675 0.288736 0 2.133979 2.803333 0.153459 0 3.224866 -0.903116 0.260504 0 1.132318 -1.366505 0.339321 0 4.146509 0.133934 0.196185 0 3.538223 -1.941657 0.284559 0 6.018822 -0.688004 -1.183882 0 5.675158 0.008703 -1.945603 0 7.105804 -0.762663 -1.202184 0 5.570021 -1.66789 -1.342552 0 6.081244 -1.002459 1.267746 0 5.661071 -2.003805 1.189649 0 7.168483 -1.052591 1.219099 0 5.766397 -0.537319 2.199852 0 5.592863 -0.169227 0.141582 0 6.031199 2.280019 0.537584 0 6.002597 0.787388 0.254151 0 3.823949 1.487759 0.154205 0 4.955341 2.644879 0.007705 0 5.232792 3.059145 -1.538078 0 4.572835 4.089196 0.608515 0 5.048503 4.387709 -1.660328 0 5.512724 2.445398 -2.393404 0 4.659412 5.004802 -0.375374 0 4.302128 4.36247 1.626245 0 5.163589 4.966473 -2.574876 0 4.481593 6.07362 -0.272894 Gaussian 16 GINC-IRENE3273 ZOUBRITL Me_Borole-H2 DZ ES64L-G16RevC.01 18-Apr-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) 168.94609999999994 0 1 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3441,.7821,.1255;1.4089,.5756,.1014;2.3116,1.62,-.0385;1.8589,-.7386,.2174;1.9314,2.6334,-.1105;3.2218,-.9881,.1987;1.157,-1.5567,.3281;4.0886,.0877,.0496;3.5926,-2.0031,.3006;6.0252,-1.022,-1.0384;5.6335,-.636,-1.977;7.115,-1.0042,-1.0506;5.6733,-2.0405,-.8777;6.0461,-.5694,1.3922;5.6251,-1.5402,1.6509;7.1341,-.6278,1.3595;5.732,.1793,2.1181;5.5459,-.1515,.0597;5.9439,2.2461,-.0537;5.9008,.8336,-.0947;3.7027,1.4198,-.08;4.7603,2.652,-.2946;4.9735,3.3622,-1.716;4.8446,3.8967,.7125;5.1085,4.6782,-1.4847;5.0038,2.9309,-2.7114;5.0316,4.9975,-.0338;4.7646,3.9226,1.7944;5.2597,5.4462,-2.2391;5.1228,6.014,.3407; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Borole-H2.log NProcShared=64 Mem=60GB Chk=Me_Borole-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Borole-H2 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 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 22 22 23 24 25 26 27 28 27 29 30 1.0849 1.3875 1.3939 1.0848 1.406 1.3856 1.0837 1.3896 1.0855 1.4768 1.3929 1.0879 1.09 1.0895 1.481 1.0893 1.09 1.0891 1.4834 1.0584 1.2742 1.638 1.6032 1.6033 1.343 1.0852 1.3431 1.0852 1.4876 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 8 10 10 14 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 20 14 20 20 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.8337 119.6351 120.5305 118.8044 122.6438 118.5496 119.0903 120.7413 120.1669 118.3986 120.2074 121.3939 119.3039 125.2734 115.4019 110.1532 110.034 108.3435 109.8693 108.8013 109.6084 110.1922 110.05 109.5195 110.1651 108.9514 107.9192 114.17 112.6193 100.3198 113.0335 109.2895 106.2749 114.0565 122.3809 123.5503 109.5936 100.6748 94.5746 122.3588 122.3898 101.8897 107.1405 129.8578 122.9989 107.1351 129.8614 123.0006 111.9081 125.9225 122.1692 111.9149 125.9161 122.1688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 6 21 21 21 6 6 18 18 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 20 10 14 20 3 22 3 22 8 14 20 8 14 20 8 14 20 8 10 20 8 10 20 8 10 20 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 30 0.6904 -179.8468 -179.029 0.4338 -179.3573 0.2008 0.3627 179.9208 -0.8165 177.9487 178.6476 -2.5872 -0.6907 179.2061 179.7486 -0.3546 178.5318 0.2677 -1.3638 -179.6278 61.9605 -68.7013 178.6886 -119.6084 109.7298 -2.8803 0.4724 -178.2764 -177.8518 3.3994 50.7782 -178.7638 -60.6359 170.5348 -59.0072 59.1207 -69.3048 61.1532 179.2811 65.271 -65.963 174.1646 -174.1361 54.6299 -65.2425 -54.5255 174.2404 54.3681 168.3383 -74.384 59.3082 -13.0146 104.2631 -122.0448 -98.0595 82.5485 140.3786 -39.0134 -1.0158 179.5922 102.9438 -77.6598 -140.3665 39.0298 1.0121 -179.5915 0.6932 -179.4677 -179.8634 -0.0242 -0.684 179.4654 179.8685 0.0179 -0.0062 179.8509 -179.8523 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00406 0.00543 0.00651 0.00809 0.00876 0.01276 0.01482 0.01791 0.01874 0.02025 0.02074 0.02183 0.02202 0.02226 0.02243 0.02274 0.02364 0.02933 0.03483 0.03523 0.04406 0.05228 0.05667 0.05944 0.06109 0.06161 0.06231 0.07129 0.10915 0.12911 0.14458 0.15517 0.15806 0.15891 0.15958 0.15998 0.16001 0.16012 0.16020 0.16062 0.16122 0.16460 0.16613 0.17070 0.18351 0.18803 0.19657 0.20903 0.21761 0.22074 0.22438 0.22980 0.23327 0.24510 0.26489 0.31066 0.33138 0.34430 0.34776 0.34823 0.34829 0.34920 0.35002 0.35030 0.35123 0.35172 0.35203 0.35332 0.35396 0.35411 0.35480 0.35554 0.35799 0.36399 0.39412 0.42661 0.44449 0.46119 0.46923 0.48052 0.51628 0.52524 0.69088 -6.08812125e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.05240 2.62628 2.63893 2.05303 2.65507 2.62411 2.05012 2.62890 2.05322 2.79591 2.63565 2.05805 2.06111 2.06074 2.80859 2.05969 2.06068 2.05824 2.80474 1.98637 2.37439 3.07504 3.07176 3.04690 2.54585 2.06125 2.54671 2.05796 2.79479 2.05961 2.05957 2.09151 2.08671 2.10497 2.09161 2.13249 2.05908 2.08315 2.10560 2.09444 2.06069 2.09980 2.12268 2.09316 2.18456 2.00532 1.92519 1.92147 1.88491 1.92490 1.90362 1.90308 1.91646 1.92040 1.91347 1.92459 1.89824 1.89034 1.96512 1.99362 1.75833 1.96916 1.87895 1.88066 2.00050 2.14819 2.13342 1.92544 1.91700 1.89501 1.96216 2.01432 1.74116 1.88873 2.27518 2.11919 1.89530 2.25770 2.13015 1.94985 2.20080 2.13253 1.94973 2.20195 2.13147 -0.00037 -3.14141 3.14122 0.00019 -3.14115 0.00028 0.00044 -3.14132 -0.00206 3.09063 3.14008 -0.05042 0.00091 -3.13598 -3.14052 0.00578 -3.12596 -0.00312 0.01086 3.13370 1.29830 -0.97742 -2.98798 -1.82640 2.18107 0.17051 0.00361 -3.08954 3.12729 0.03414 0.91900 -3.07612 -1.00336 3.01150 -0.98361 1.08915 -1.16872 1.11935 -3.09108 1.19089 -1.08283 3.12859 -2.99663 1.01283 -1.05893 -0.90477 3.10469 1.03293 2.66653 -1.47037 0.51096 -0.52763 1.61866 -2.68320 -1.98681 1.16869 2.14536 -0.98232 0.00172 -3.12597 2.00098 -1.13149 -2.11068 1.04004 -0.00442 -3.13689 0.00132 3.14156 3.13049 -0.01245 0.00558 -3.12696 3.13885 0.00631 -0.00460 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-0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00000 0.00002 0.00002 0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00010 -0.00007 -0.00009 -0.00014 -0.00012 -0.00014 0.00003 0.00006 0.00001 0.00004 -0.00000 0.00003 0.00000 0.00002 0.00001 0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 2.05240 2.62629 2.63893 2.05303 2.65507 2.62411 2.05013 2.62890 2.05322 2.79591 2.63566 2.05805 2.06111 2.06074 2.80860 2.05969 2.06068 2.05824 2.80473 1.98638 2.37441 3.07505 3.07178 3.04691 2.54585 2.06125 2.54671 2.05797 2.79479 2.05961 2.05957 2.09151 2.08671 2.10497 2.09161 2.13249 2.05908 2.08315 2.10560 2.09444 2.06070 2.09980 2.12268 2.09317 2.18456 2.00532 1.92519 1.92147 1.88492 1.92490 1.90361 1.90307 1.91647 1.92039 1.91347 1.92459 1.89823 1.89035 1.96513 1.99362 1.75832 1.96916 1.87896 1.88065 2.00050 2.14819 2.13342 1.92545 1.91702 1.89498 1.96215 2.01434 1.74114 1.88874 2.27518 2.11918 1.89531 2.25769 2.13014 1.94985 2.20081 2.13253 1.94972 2.20195 2.13147 -0.00038 -3.14142 3.14122 0.00017 -3.14114 0.00029 0.00045 -3.14130 -0.00205 3.09060 3.14008 -0.05046 0.00090 -3.13597 -3.14053 0.00578 -3.12598 -0.00311 0.01083 3.13370 1.29832 -0.97740 -2.98795 -1.82640 2.18107 0.17052 0.00360 -3.08951 3.12730 0.03420 0.91898 -3.07613 -1.00337 3.01149 -0.98362 1.08914 -1.16874 1.11933 -3.09110 1.19090 -1.08283 3.12859 -2.99662 1.01284 -1.05893 -0.90476 3.10470 1.03293 2.66643 -1.47044 0.51086 -0.52777 1.61854 -2.68334 -1.98678 1.16875 2.14537 -0.98228 0.00172 -3.12594 2.00098 -1.13147 -2.11067 1.04007 -0.00442 -3.13687 0.00133 3.14156 3.13047 -0.01248 0.00559 -3.12693 3.13885 0.00633 -0.00462 3.12832 3.13827 -0.01197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000293 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.814626e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 22 22 23 24 25 26 27 28 27 29 30 1.0861 1.3898 1.3965 1.0864 1.405 1.3886 1.0849 1.3912 1.0865 1.4795 1.3947 1.0891 1.0907 1.0905 1.4862 1.0899 1.0905 1.0892 1.4842 1.0511 1.2565 1.6272 1.6255 1.6124 1.3472 1.0908 1.3477 1.089 1.4789 1.0899 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 8 10 10 14 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 20 14 20 20 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.8344 119.5595 120.6061 119.8405 122.1827 117.9768 119.3555 120.6419 120.0025 118.0691 120.3098 121.6206 119.9294 125.1661 114.8966 110.3052 110.092 107.9975 110.2886 109.0695 109.0383 109.8052 110.0306 109.6336 110.2712 108.761 108.3083 112.5928 114.2262 100.7448 112.8248 107.6559 107.7538 114.6202 123.0821 122.236 110.3193 109.836 108.576 112.4236 115.4119 99.7609 108.216 130.3585 121.4208 108.5928 129.3565 122.0487 111.7184 126.0967 122.1849 111.7111 126.1624 122.1244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 6 21 21 21 6 6 18 18 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 20 10 14 20 3 22 3 22 8 14 20 8 14 20 8 14 20 8 10 20 8 10 20 8 10 20 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 -0.0213 -179.9894 179.9789 0.0107 -179.9745 0.016 0.0253 -179.9841 -0.118 177.0801 179.9132 -2.8887 0.0522 -179.6782 -179.9384 0.3312 -179.1046 -0.1787 0.6221 179.548 74.3869 -56.0019 -171.1987 -104.645 124.9661 9.7694 0.2068 -177.0177 179.1805 1.956 52.6546 -176.2484 -57.488 172.5463 -56.3567 62.4037 -66.963 64.134 -177.1056 68.2328 -62.0416 179.255 -171.6944 58.0311 -60.6722 -51.8397 177.8859 59.1825 152.7808 -84.246 29.2756 -30.2308 92.7424 -153.736 -113.8357 66.9612 122.9203 -56.2829 0.0985 -179.1047 114.6478 -64.8295 -120.933 59.5897 -0.2531 -179.7304 0.0755 179.9982 179.364 -0.7134 0.3198 -179.1614 179.843 0.3618 -0.2638 179.2416 179.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 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 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 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 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3441,.7821,.1255;1.4089,.5756,.1014;2.3116,1.62,-.0385;1.8589,-.7386,.2174;1.9314,2.6334,-.1105;3.2218,-.9881,.1987;1.157,-1.5567,.3281;4.0886,.0877,.0496;3.5926,-2.0031,.3006;6.0252,-1.022,-1.0384;5.6335,-.636,-1.977;7.115,-1.0041,-1.0506;5.6733,-2.0405,-.8777;6.0462,-.5694,1.3922;5.6251,-1.5402,1.651;7.1341,-.6278,1.3595;5.732,.1793,2.1181;5.5459,-.1515,.0597;5.9439,2.2461,-.0537;5.9008,.8336,-.0947;3.7027,1.4198,-.08;4.7603,2.652,-.2946;4.9735,3.3622,-1.716;4.8446,3.8967,.7125;5.1085,4.6782,-1.4847;5.0038,2.9309,-2.7114;5.0316,4.9975,-.0338;4.7646,3.9226,1.7944;5.2597,5.4462,-2.2391;5.1228,6.0139,.3407; 0.000000 1.084941 0.000000 2.144813 1.387548 0.000000 2.148443 1.393942 2.415257 0.000000 2.450004 2.133656 1.084777 3.388687 0.000000 3.379383 2.396068 2.772540 1.385622 3.856964 0.000000 2.484386 2.159112 3.399921 1.083685 4.283636 2.145570 0.000000 3.809170 2.724284 2.348107 2.383795 3.340685 1.389609 3.372883 0.000000 4.282692 3.385009 3.857910 2.147486 4.942335 1.085478 2.476343 2.163509 0.000000 6.073285 5.016147 4.665916 4.360630 5.566204 3.064427 5.084564 2.483019 2.945016 0.000000 5.865986 4.861600 4.458990 4.367285 5.280080 3.267114 5.118621 2.649069 3.349889 1.087875 0.000000 7.100628 6.031736 5.566220 5.413320 6.401995 4.088740 6.140315 3.400174 3.902647 1.089954 1.785643 0.000000 6.113446 5.097812 5.040291 4.176544 6.036239 2.876822 4.699469 2.810729 2.391455 1.089495 1.783968 1.783874 0.000000 5.995414 4.947863 4.559331 4.352194 5.426591 3.094640 5.100099 2.462985 3.044182 2.472427 3.395058 2.701590 2.730458 0.000000 5.967369 4.965286 4.880632 4.108741 5.845127 2.861792 4.659860 2.752302 2.483721 2.767876 3.738965 3.131361 2.578123 1.089315 0.000000 7.043785 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2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|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 N 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53293 0.32499 0.00719 0.00218 0.00257 1.99656 0.67979 0.74838 0.75736 0.55008 0.49095 0.24594 0.17294 0.42657 0.00272 0.00247 0.00634 0.01306 0.01055 1.99656 0.67925 0.75372 0.75032 0.54980 0.53158 0.20425 0.26643 0.42798 0.00272 0.00512 0.00270 0.01251 0.01251 1.99650 0.67653 0.74393 0.75166 0.56953 0.50547 0.22079 0.22459 0.43673 0.00278 0.00457 0.00416 0.01024 0.01310 0.52995 0.33124 0.00214 0.00755 0.00247 1.99652 0.67614 0.75899 0.73690 0.57650 0.46683 0.20083 0.22184 0.44211 0.00283 0.00706 0.00284 0.01021 0.01178 0.53242 0.32331 0.00460 0.00478 0.00277 1.99662 0.67616 0.60514 0.79125 0.64998 0.44384 0.10241 0.16491 0.45403 0.00408 0.00480 0.00747 0.01932 0.01594 0.53033 0.33193 0.00228 0.00719 0.00284 1.99646 0.66013 0.73936 0.73571 0.61573 0.59011 0.33980 0.34145 0.18177 0.01135 0.00555 0.00991 0.00870 0.00461 0.52124 0.27044 0.00257 0.00427 0.00427 0.52575 0.28910 0.00723 0.00219 0.00152 0.52456 0.29108 0.00299 0.00621 0.00174 1.99640 0.65878 0.73512 0.70052 0.65790 0.58853 0.33743 0.29226 0.23746 0.00980 0.00514 0.01035 0.00976 0.00509 0.52505 0.29113 0.00287 0.00646 0.00172 0.52546 0.28704 0.00725 0.00201 0.00168 0.52270 0.27046 0.00250 0.00268 0.00575 1.99719 0.76677 0.84127 0.87270 0.80583 0.83210 0.45056 0.46087 0.40384 0.01142 0.01060 0.00803 0.00895 0.00823 0.51498 0.65447 0.00298 0.00159 0.00172 0.46711 0.17544 0.00505 0.01936 0.00337 1.99692 0.68203 0.77597 0.75521 0.49469 0.53425 0.15482 0.12564 0.35083 0.00263 0.00521 0.00605 0.01356 0.00690 1.99642 0.51193 0.50767 0.55608 0.53716 0.21337 0.15686 0.15488 0.20476 0.01423 0.00933 0.01044 0.00887 0.01431 1.99693 0.67329 0.53956 0.73670 0.73179 0.56061 0.41761 0.24671 0.27643 0.00529 0.00214 0.00917 0.00456 0.00605 1.99709 0.67007 0.53544 0.76295 0.71449 0.59506 0.41217 0.31579 0.23351 0.00793 0.00392 0.00882 0.00250 0.00402 1.99655 0.67752 0.57607 0.75136 0.70333 0.50162 0.44287 0.20742 0.25295 0.00782 0.00341 0.01513 0.00458 0.00574 0.53284 0.40145 0.00319 0.00403 0.00560 1.99654 0.67724 0.57328 0.72978 0.72694 0.50168 0.45040 0.23531 0.21294 0.01126 0.00601 0.00919 0.00664 0.00348 0.53189 0.39007 0.00309 0.00298 0.00662 0.53442 0.37787 0.00274 0.00347 0.00586 0.53428 0.37657 0.00285 0.00718 0.00203 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 24 25 26 27 28 29 30 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.130136 -0.103698 -0.195452 -0.160589 0.126651 -0.111390 0.132118 0.064042 0.125431 -0.240639 0.197193 0.174207 0.173413 -0.244550 0.172782 0.176564 0.195902 -0.478358 -0.175744 0.329671 0.095291 0.103706 -0.206827 -0.263759 -0.146355 0.052888 -0.140706 0.065350 0.075636 0.077084 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.335885 -0.330137 -0.321541 -0.301327 -0.245436 0.061193 0.069459 0.090762 0.133066 0.164011 1.357329 1.163128 1.083428 1.212031 1.136178 1.366575 1.337504 1.223473 1.038237 1.177728 5.425861394064D+02 2.1059 -10.2208 0.8959 10.4739 -57.3230 -107.5358 -84.2200 -54.4074 4.0039 1.5938 25.7033 -24.5096 -1.1937 -54.4074 4.0039 1.5938 -863.1172 -460.5152 27.5186 -491.4061 -419.2703 30.5750 -350.3787 -128.0973 16.5470 5.9468 -8909.8639 -3634.8634 -486.5108 -3323.4165 322.6752 -2153.8033 218.6714 201.7617 213.8403 -3041.6087 -1748.9895 -651.4289 95.4831 95.9087 -580.5123 0 -546.2820486 3.732E-9 3.494E-6 19.1097522,-18.2222643,-0.8874879,-40.4505321,2.9767997,1.1849796 C01 [X(C12H16B1N1)] 0.8285188 -4.0211676 0.3524763 -0.000001260 0.000000115 -0.000010771 -0.000001700 0.000000478 -0.000007970 -0.000000180 -0.000000424 -0.000005995 -0.000001602 -0.000000712 -0.000006974 -0.000000410 0.000000607 -0.000006622 -0.000001187 0.000000815 -0.000002987 -0.000001490 0.000000010 -0.000009276 0.000000265 -0.000000228 -0.000001437 -0.000000894 -0.000000693 -0.000002465 0.000003206 -0.000001539 0.000001490 0.000004877 0.000000390 0.000003075 0.000003140 -0.000000165 0.000007788 0.000003904 0.000000433 0.000003529 -0.000005404 0.000003046 0.000001050 -0.000004322 -0.000000365 0.000003388 -0.000003314 0.000000399 0.000007333 -0.000006215 -0.000000016 0.000004455 -0.000000465 -0.000004279 0.000005244 0.000000568 0.000000576 0.000006780 -0.000000336 0.000002251 0.000005750 -0.000000286 -0.000001005 -0.000002197 -0.000003894 -0.000001665 0.000004243 0.000003556 0.000001068 0.000001298 0.000000272 -0.000002112 -0.000001013 0.000005317 0.000000294 0.000000101 0.000005612 -0.000001043 0.000002822 -0.000000659 0.000001089 -0.000000821 -0.000004606 0.000001015 -0.000000658 0.000006375 0.000000861 0.000001482 0.000001131 0.000000799 -0.000000640 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.4424,1.0326,.2703;1.4963,.7709,.2488;2.4565,1.7735,.1833;1.8733,-.5732,.2873;2.1492,2.8151,.1536;3.2219,-.903,.2602;1.1242,-1.3563,.3381;4.148,.1331,.1961;3.5324,-1.9439,.2842;6.0238,-.6848,-1.1822;5.6846,.0194,-1.9406;7.1114,-.7643,-1.1989;5.5706,-1.6625,-1.3493;6.0806,-1.0094,1.2703;5.6645,-2.0132,1.1859;7.1692,-1.0559,1.2282;5.7582,-.5491,2.2033;5.5948,-.1721,.1452;6.0462,2.2638,.5385;6.0022,.7898,.2623;3.8324,1.491,.1529;4.9726,2.6428,.007;5.2402,3.0578,-1.5416;4.5808,4.0848,.6127;5.0324,4.3833,-1.6644;5.5254,2.4453,-2.3979;4.6418,4.9975,-.377;4.3113,4.3555,1.6326;5.1307,4.9666,-2.5798;4.4443,6.065,-.2805; Gaussian 16 GINC-IRENE3273 ZOUBRITL Me_Borole-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.4424,1.0326,.2703;1.4963,.7709,.2488;2.4565,1.7735,.1833;1.8733,-.5732,.2873;2.1492,2.8151,.1536;3.2219,-.903,.2602;1.1242,-1.3563,.3381;4.148,.1331,.1961;3.5324,-1.9439,.2842;6.0238,-.6848,-1.1822;5.6846,.0194,-1.9406;7.1114,-.7643,-1.1989;5.5706,-1.6625,-1.3493;6.0806,-1.0094,1.2703;5.6645,-2.0132,1.1859;7.1692,-1.0559,1.2282;5.7582,-.5491,2.2033;5.5948,-.1721,.1452;6.0462,2.2638,.5385;6.0022,.7898,.2623;3.8324,1.491,.1529;4.9726,2.6428,.007;5.2402,3.0578,-1.5416;4.5808,4.0848,.6127;5.0324,4.3833,-1.6644;5.5254,2.4453,-2.3979;4.6418,4.9975,-.377;4.3113,4.3555,1.6325;5.1307,4.9666,-2.5798;4.4443,6.065,-.2805; Me_Borole-H2 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 22 22 23 24 25 26 27 28 27 29 30 1.0861 1.3898 1.3965 1.0864 1.405 1.3886 1.0849 1.3912 1.0865 1.4795 1.3947 1.0891 1.0907 1.0905 1.4862 1.0899 1.0905 1.0892 1.4842 1.0511 1.2565 1.6272 1.6255 1.6124 1.3472 1.0908 1.3477 1.089 1.4789 1.0899 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 8 10 10 14 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 20 14 20 20 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.8344 119.5595 120.6061 119.8405 122.1827 117.9768 119.3555 120.6419 120.0025 118.0691 120.3098 121.6206 119.9294 125.1661 114.8966 110.3052 110.092 107.9975 110.2886 109.0695 109.0383 109.8052 110.0306 109.6336 110.2712 108.761 108.3083 112.5928 114.2262 100.7448 112.8248 107.6559 107.7538 114.6202 123.0821 122.236 110.3193 109.836 108.576 112.4236 115.4119 99.7609 108.216 130.3585 121.4208 108.5928 129.3565 122.0487 111.7184 126.0967 122.1849 111.7111 126.1624 122.1244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 6 21 21 21 6 6 18 18 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 20 10 14 20 3 22 3 22 8 14 20 8 14 20 8 14 20 8 10 20 8 10 20 8 10 20 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 30 -0.0213 -179.9894 179.9789 0.0107 -179.9745 0.016 0.0253 -179.9841 -0.118 177.0801 179.9132 -2.8887 0.0522 -179.6782 -179.9384 0.3312 -179.1046 -0.1787 0.6221 179.548 74.3869 -56.0019 -171.1987 -104.645 124.9661 9.7694 0.2068 -177.0177 179.1805 1.956 52.6546 -176.2484 -57.488 172.5463 -56.3567 62.4037 -66.963 64.134 -177.1056 68.2328 -62.0416 179.255 -171.6944 58.0311 -60.6722 -51.8397 177.8859 59.1825 152.7808 -84.246 29.2756 -30.2308 92.7424 -153.736 -113.8357 66.9612 122.9203 -56.2829 0.0985 -179.1047 114.6478 -64.8295 -120.933 59.5897 -0.2531 -179.7304 0.0755 179.9982 179.364 -0.7134 0.3198 -179.1614 179.843 0.3618 -0.2638 179.2416 179.8101 -0.6845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00202 0.00296 0.00431 0.00607 0.00694 0.00841 0.01440 0.01491 0.01684 0.01799 0.01811 0.01922 0.02200 0.02283 0.02590 0.02752 0.02766 0.03048 0.03445 0.03598 0.03670 0.04452 0.04796 0.04853 0.04890 0.04905 0.05349 0.06002 0.06565 0.08011 0.08937 0.09510 0.10972 0.11154 0.11471 0.11700 0.12371 0.12591 0.13417 0.13940 0.15333 0.15539 0.16148 0.16485 0.16977 0.17393 0.17701 0.17747 0.18203 0.18625 0.19512 0.19522 0.20372 0.20893 0.22692 0.23224 0.25790 0.30235 0.30714 0.32786 0.33399 0.35227 0.35368 0.35425 0.35482 0.35571 0.35668 0.35715 0.35827 0.35934 0.36101 0.36219 0.36323 0.36510 0.36628 0.36877 0.38460 0.43061 0.46767 0.49107 0.52204 0.52374 0.57114 0.65839 Angle between quadratic step and forces= 67.87 degrees. 1 2 0.00009309 0.00000000 0.00000000 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 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.05240 2.62628 2.63893 2.05303 2.65507 2.62411 2.05012 2.62890 2.05322 2.79591 2.63565 2.05805 2.06111 2.06074 2.80859 2.05969 2.06068 2.05824 2.80474 1.98637 2.37439 3.07504 3.07176 3.04690 2.54585 2.06125 2.54671 2.05796 2.79479 2.05961 2.05957 2.09151 2.08671 2.10497 2.09161 2.13249 2.05908 2.08315 2.10560 2.09444 2.06069 2.09980 2.12268 2.09316 2.18456 2.00532 1.92519 1.92147 1.88491 1.92490 1.90362 1.90308 1.91646 1.92040 1.91347 1.92459 1.89824 1.89034 1.96512 1.99362 1.75833 1.96916 1.87895 1.88066 2.00050 2.14819 2.13342 1.92544 1.91700 1.89501 1.96216 2.01432 1.74116 1.88873 2.27518 2.11919 1.89530 2.25770 2.13015 1.94985 2.20080 2.13253 1.94973 2.20195 2.13147 -0.00037 -3.14141 3.14122 0.00019 -3.14115 0.00028 0.00044 -3.14132 -0.00206 3.09063 3.14008 -0.05042 0.00091 -3.13598 -3.14052 0.00578 -3.12596 -0.00312 0.01086 3.13370 1.29830 -0.97742 -2.98798 -1.82640 2.18107 0.17051 0.00361 -3.08954 3.12729 0.03414 0.91900 -3.07612 -1.00336 3.01150 -0.98361 1.08915 -1.16872 1.11935 -3.09108 1.19089 -1.08283 3.12859 -2.99663 1.01283 -1.05893 -0.90477 3.10469 1.03293 2.66653 -1.47037 0.51096 -0.52763 1.61866 -2.68320 -1.98681 1.16869 2.14536 -0.98232 0.00172 -3.12597 2.00098 -1.13149 -2.11068 1.04004 -0.00442 -3.13689 0.00132 3.14156 3.13049 -0.01245 0.00558 -3.12696 3.13885 0.00631 -0.00460 3.12836 3.13828 -0.01195 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00012 -0.00011 -0.00012 -0.00014 -0.00014 -0.00015 0.00001 0.00007 0.00002 0.00008 -0.00001 0.00005 0.00002 0.00006 0.00003 0.00007 -0.00000 0.00004 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00004 -0.00003 -0.00000 -0.00002 -0.00004 -0.00003 -0.00006 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00012 -0.00011 -0.00012 -0.00014 -0.00014 -0.00015 0.00001 0.00007 0.00002 0.00008 -0.00001 0.00005 0.00002 0.00006 0.00003 0.00007 -0.00000 0.00004 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00004 -0.00003 -0.00000 -0.00002 -0.00004 -0.00003 -0.00006 2.05240 2.62629 2.63893 2.05304 2.65507 2.62411 2.05012 2.62890 2.05322 2.79591 2.63565 2.05805 2.06111 2.06074 2.80860 2.05969 2.06068 2.05824 2.80473 1.98638 2.37441 3.07504 3.07178 3.04690 2.54585 2.06125 2.54671 2.05796 2.79479 2.05961 2.05957 2.09151 2.08671 2.10497 2.09161 2.13249 2.05908 2.08315 2.10560 2.09444 2.06070 2.09980 2.12268 2.09317 2.18456 2.00532 1.92519 1.92147 1.88491 1.92490 1.90361 1.90307 1.91647 1.92039 1.91347 1.92459 1.89824 1.89034 1.96513 1.99361 1.75833 1.96916 1.87896 1.88065 2.00050 2.14819 2.13341 1.92543 1.91703 1.89499 1.96212 2.01436 1.74114 1.88873 2.27518 2.11919 1.89531 2.25770 2.13014 1.94985 2.20081 2.13252 1.94973 2.20195 2.13147 -0.00038 -3.14142 3.14121 0.00018 -3.14114 0.00029 0.00045 -3.14131 -0.00205 3.09061 3.14009 -0.05044 0.00091 -3.13598 -3.14052 0.00578 -3.12598 -0.00312 0.01084 3.13370 1.29829 -0.97742 -2.98797 -1.82642 2.18105 0.17050 0.00361 -3.08952 3.12731 0.03418 0.91898 -3.07614 -1.00339 3.01148 -0.98363 1.08912 -1.16875 1.11932 -3.09111 1.19087 -1.08286 3.12856 -2.99665 1.01281 -1.05896 -0.90479 3.10467 1.03290 2.66641 -1.47048 0.51083 -0.52777 1.61852 -2.68335 -1.98680 1.16876 2.14538 -0.98224 0.00171 -3.12592 2.00100 -1.13143 -2.11065 1.04011 -0.00442 -3.13685 0.00133 3.14159 3.13046 -0.01247 0.00559 -3.12692 3.13883 0.00631 -0.00462 3.12832 3.13825 -0.01200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000380 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.186650e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 22 22 23 24 25 26 27 28 27 29 30 1.0861 1.3898 1.3965 1.0864 1.405 1.3886 1.0849 1.3912 1.0865 1.4795 1.3947 1.0891 1.0907 1.0905 1.4862 1.0899 1.0905 1.0892 1.4842 1.0511 1.2565 1.6272 1.6255 1.6124 1.3472 1.0908 1.3477 1.089 1.4789 1.0899 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 8 10 10 14 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 20 14 20 20 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.8344 119.5595 120.6061 119.8405 122.1827 117.9768 119.3555 120.6419 120.0025 118.0691 120.3098 121.6206 119.9294 125.1661 114.8966 110.3052 110.092 107.9975 110.2886 109.0695 109.0383 109.8052 110.0306 109.6336 110.2712 108.761 108.3083 112.5928 114.2262 100.7448 112.8248 107.6559 107.7538 114.6202 123.0821 122.236 110.3193 109.836 108.576 112.4236 115.4119 99.7609 108.216 130.3585 121.4208 108.5928 129.3565 122.0487 111.7184 126.0967 122.1849 111.7111 126.1624 122.1244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 6 21 21 21 6 6 18 18 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 20 10 14 20 3 22 3 22 8 14 20 8 14 20 8 14 20 8 10 20 8 10 20 8 10 20 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 -0.0213 -179.9894 179.9789 0.0107 -179.9745 0.016 0.0253 -179.9841 -0.118 177.0801 179.9132 -2.8887 0.0522 -179.6782 -179.9384 0.3312 -179.1046 -0.1787 0.6221 179.548 74.3869 -56.0019 -171.1987 -104.645 124.9661 9.7694 0.2068 -177.0177 179.1805 1.956 52.6546 -176.2484 -57.488 172.5463 -56.3567 62.4037 -66.963 64.134 -177.1056 68.2328 -62.0416 179.255 -171.6944 58.0311 -60.6722 -51.8397 177.8859 59.1825 152.7808 -84.246 29.2756 -30.2308 92.7424 -153.736 -113.8357 66.9612 122.9203 -56.2829 0.0985 -179.1047 114.6478 -64.8295 -120.933 59.5897 -0.2531 -179.7304 0.0755 179.9982 179.364 -0.7134 0.3198 -179.1614 179.843 0.3618 -0.2638 179.2416 179.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.086082 0.000000 2.147760 1.389770 0.000000 2.150837 1.396460 2.420282 0.000000 2.470678 2.148104 1.086419 3.402156 0.000000 3.387019 2.404082 2.784812 1.388618 3.871204 0.000000 2.485211 2.161332 3.405068 1.084879 4.299490 2.147515 0.000000 3.813869 2.727809 2.356275 2.383593 3.345113 1.391154 3.373695 0.000000 4.290420 3.393683 3.871267 2.152125 4.957674 1.086517 2.479443 2.168127 0.000000 6.017539 4.966392 4.542414 4.404414 5.389420 3.158924 5.173823 2.467288 3.153205 0.000000 5.778844 4.785416 4.243669 4.454340 4.969955 3.429173 5.280400 2.634345 3.665547 1.089073 0.000000 7.061404 5.998574 5.479039 5.448320 6.266195 4.156574 6.209701 3.396156 4.049786 1.090693 1.788884 0.000000 6.015334 5.007482 4.883877 4.187505 5.832058 2.946803 4.765659 2.763400 2.627112 1.090496 1.786403 1.789870 0.000000 6.079329 5.022784 4.696775 4.342562 5.597241 3.033764 5.055170 2.488779 2.887695 2.474505 3.394814 2.686971 2.747527 0.000000 6.114372 5.099368 5.063182 4.153880 6.061014 2.838327 4.665250 2.808291 2.315973 2.738967 3.729234 3.056337 2.561140 1.089942 0.000000 7.108403 6.039765 5.595287 5.400518 6.429622 4.067204 6.117585 3.406914 3.860858 2.694439 3.660859 2.445332 3.093143 1.090465 1.783957 0.000000 5.873384 4.871046 4.514045 4.331845 5.342722 3.214704 5.060132 2.662205 3.253134 3.398627 4.183376 3.667813 3.727744 1.089173 1.785361 1.788409 0.000000 5.292794 4.206851 3.692636 3.745776 4.560168 2.485595 4.628803 1.479531 2.722527 1.486243 2.096481 2.111341 2.110800 1.484204 2.116114 2.105479 2.098756 0.000000 5.743717 4.797356 3.640437 5.052234 3.954563 4.252392 6.113224 2.874061 4.908013 3.414000 3.363612 3.650038 4.382411 3.354146 4.342568 3.571735 3.281320 2.508354 0.000000 5.565091 4.505989 3.680499 4.348172 4.354206 3.255124 5.329782 1.968197 3.684236 2.064336 2.355232 2.404357 2.966020 2.063785 2.970564 2.387811 2.370615 1.051144 1.500279 0.000000 3.422901 2.446530 1.405002 2.849114 2.141604 2.472969 3.933988 1.394727 3.450502 3.364301 3.158913 4.203063 3.901544 3.543239 4.086983 4.333277 3.474947 2.423160 2.376261 2.282873 0.000000 4.815062 3.955701 2.667926 4.475192 2.832422 3.962578 5.559956 2.648468 4.815517 3.686785 3.344048 4.199723 4.553335 4.020190 4.852581 4.471813 3.953412 2.886145 1.256474 2.135165 1.627242 0.000000 5.513942 4.738454 3.517725 5.278820 3.533668 4.796716 6.321399 3.573067 5.591769 3.840648 3.096590 4.269411 4.735764 5.015510 5.773705 5.321310 5.225261 3.661076 2.367930 2.996472 2.703355 1.625506 0.000000 5.153608 4.541921 3.168520 5.397577 2.781276 5.181634 6.452099 3.997098 6.128030 5.296524 4.925992 5.761976 6.153090 5.350952 6.220093 5.788441 5.038859 4.400895 2.338619 3.605602 2.738495 1.612351 2.476008 0.000000 6.003125 5.404948 4.106129 6.193179 3.751866 5.909839 7.226799 4.723052 6.788215 5.186572 4.420969 5.571053 6.077794 6.228277 7.031298 6.520584 6.309874 4.933747 3.220671 4.191134 3.620399 2.413783 1.347205 2.340525 0.000000 5.911974 5.103167 4.066002 5.446063 4.247968 4.856173 6.427176 3.737951 5.516391 3.394651 2.473736 3.775513 4.239696 5.069350 5.722029 5.301832 5.494716 3.650017 2.987740 3.169321 3.206726 2.475555 1.090765 3.555846 2.129994 0.000000 5.811570 5.305692 3.934979 6.256105 3.355176 6.102306 7.297677 4.922862 7.060545 5.903130 5.321091 6.322458 6.794363 6.392680 7.255307 6.753421 6.218505 5.282563 3.206838 4.468141 3.637493 2.408625 2.340257 1.347659 1.478940 3.373242 0.000000 5.278804 4.763254 3.493908 5.660866 3.038868 5.542707 6.667656 4.462959 6.488972 6.021582 5.784000 6.486141 6.833198 5.660641 6.526166 6.133011 5.145316 4.935373 2.929480 4.177380 3.259419 2.452067 3.552755 1.089027 3.374985 4.622477 2.135355 0.000000 6.751205 6.230048 4.998207 7.037040 4.581374 6.794156 8.033993 5.659815 7.649281 5.889716 5.018952 6.218770 6.756588 7.171970 7.948799 7.411278 7.327681 5.834936 4.226929 5.126634 4.607850 3.480871 2.175535 3.357344 1.089898 2.558472 2.256613 4.334591 0.000000 6.453183 6.082658 4.752240 7.141301 4.002183 7.095031 8.153630 5.958352 8.080405 6.990534 6.390905 7.388956 7.881911 7.424883 8.300432 7.772301 7.186257 6.356549 4.205471 5.527141 4.635025 3.474618 3.356626 2.176556 2.255955 4.330667 1.089875 2.569018 2.639052 0.000000 0.9856660 0.5422204 0.4096236 1 -546.282048606 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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=1543504462. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.22D-14 1.08D-09 XBig12= 8.95D+01 3.00D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.22D-14 1.08D-09 XBig12= 6.95D+00 3.38D-01. 90 vectors produced by pass 2 Test12= 1.22D-14 1.08D-09 XBig12= 1.11D-01 6.28D-02. 90 vectors produced by pass 3 Test12= 1.22D-14 1.08D-09 XBig12= 9.37D-04 3.36D-03. 90 vectors produced by pass 4 Test12= 1.22D-14 1.08D-09 XBig12= 4.67D-06 1.88D-04. 90 vectors produced by pass 5 Test12= 1.22D-14 1.08D-09 XBig12= 1.86D-08 1.44D-05. 79 vectors produced by pass 6 Test12= 1.22D-14 1.08D-09 XBig12= 8.55D-11 9.19D-07. 10 vectors produced by pass 7 Test12= 1.22D-14 1.08D-09 XBig12= 3.50D-13 5.06D-08. 3 vectors produced by pass 8 Test12= 1.22D-14 1.08D-09 XBig12= 1.31D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.33D-15 Solved reduced A of dimension 632 with 93 vectors. Isotropic polarizability for W= 0.000000 160.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.335885 -0.330137 -0.321541 -0.301327 -0.245436 0.061193 0.069459 0.090762 0.133066 0.164011 1.357329 1.163128 1.083428 1.212031 1.136178 1.366575 1.337504 1.223473 1.038237 1.177729 5.425861387657D+02 PT23047.400S 2021-04-18T18:26:26.000 -10.29922 -10.29537 -10.28616 -10.27776 -10.24833 -10.24745 -10.22743 -10.22324 -6.75562 -1.12650 -0.95394 -0.86957 -0.86332 -0.85799 -0.84424 -0.79204 -0.74887 -0.72013 -0.69159 -0.65918 -0.64297 -0.62641 -0.60045 -0.57789 -0.55407 -0.55012 -0.53967 -0.53300 -0.52933 -0.51621 -0.50277 -0.50183 -0.48841 -0.46573 -0.45524 -0.42966 -0.42528 -0.39736 -0.39380 -0.35340 -0.33589 -0.33014 -0.32154 -0.30133 -0.24544 0.06119 0.06946 0.09076 0.13307 0.16401 0.18519 0.18916 0.19662 0.20381 0.20539 0.21288 0.22374 0.23036 0.24062 0.24369 0.25109 0.26668 0.27292 0.27621 0.28311 0.29340 0.29914 0.30724 0.32210 0.33887 0.35723 0.40536 0.40772 0.41244 0.41961 0.44362 0.46728 0.48626 0.52006 0.55288 0.56051 0.57171 0.58154 0.59204 0.60336 0.62135 0.63180 0.63599 0.65645 0.66228 0.67355 0.68506 0.68993 0.70457 0.71095 0.71189 0.72508 0.72878 0.73396 0.74423 0.75117 0.76013 0.77374 0.78950 0.79500 0.81402 0.82292 0.84132 0.85780 0.86303 0.87899 0.88302 0.91886 0.92231 0.92652 0.94064 0.94428 0.95144 0.96205 0.97527 0.97950 0.98766 0.99507 0.99836 1.01263 1.01343 1.02598 1.03616 1.04661 1.06355 1.08155 1.09788 1.10939 1.12195 1.14665 1.15993 1.20556 1.21952 1.23763 1.24875 1.27833 1.29785 1.30360 1.31659 1.32414 1.34899 1.39107 1.43081 1.44124 1.44561 1.45871 1.49119 1.49157 1.50495 1.52395 1.53666 1.54209 1.56193 1.58967 1.62560 1.63443 1.66659 1.68981 1.71284 1.72512 1.77081 1.78291 1.81299 1.85467 1.86740 1.89418 1.91011 1.91947 1.93854 1.94299 1.95139 1.97835 1.99223 2.00129 2.00747 2.01895 2.06255 2.06459 2.07457 2.08049 2.09399 2.09857 2.10779 2.11762 2.13180 2.13730 2.14563 2.14802 2.15428 2.17948 2.18110 2.21921 2.23535 2.25009 2.29187 2.30465 2.31664 2.35825 2.37249 2.38779 2.40804 2.41981 2.42317 2.45547 2.46149 2.47176 2.48758 2.49999 2.51829 2.53680 2.53929 2.55094 2.56001 2.56105 2.57389 2.58561 2.59617 2.61023 2.61962 2.64685 2.64880 2.65894 2.68226 2.69133 2.69605 2.73110 2.74181 2.75108 2.76748 2.77727 2.78520 2.78745 2.80438 2.83630 2.85022 2.85623 2.86484 2.88993 2.94685 2.95860 2.97818 2.98738 3.01942 3.04379 3.09130 3.14337 3.17140 3.23883 3.26653 3.29697 3.30390 3.32819 3.34047 3.37152 3.38920 3.41649 3.42824 3.43844 3.47810 3.52411 3.54745 3.59326 3.66527 3.68828 3.91091 3.96800 46 47 48 49 50 51 52 53 54 55 O|O|O|O|O|V|V|V|V|V -0.33589 -0.33014 -0.32154 -0.30133 -0.24544 0.06119 0.06946 0.09076 0.13307 0.16401 0.01764 0.00090 0.02701 -0.00117 0.00073 0.00042 -0.00281 -0.01118 -0.01274 0.03507 0.02155 0.00055 0.03019 -0.00229 -0.00587 0.00250 -0.00863 -0.05409 -0.07761 0.39501 -0.00001 0.00024 0.00006 0.00002 -0.00001 -0.00023 -0.00007 0.00062 0.00043 -0.00217 -0.00118 0.00026 -0.00080 -0.00001 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0.67925 0.75372 0.75032 0.54980 0.53158 0.20425 0.26643 0.42798 0.00272 0.00512 0.00270 0.01251 0.01251 1.99650 0.67653 0.74393 0.75166 0.56953 0.50547 0.22079 0.22459 0.43673 0.00278 0.00457 0.00416 0.01024 0.01310 0.52995 0.33124 0.00214 0.00755 0.00247 1.99652 0.67614 0.75899 0.73690 0.57650 0.46683 0.20083 0.22184 0.44211 0.00283 0.00706 0.00284 0.01021 0.01178 0.53242 0.32331 0.00460 0.00478 0.00277 1.99662 0.67616 0.60514 0.79125 0.64998 0.44384 0.10241 0.16491 0.45403 0.00408 0.00480 0.00747 0.01932 0.01594 0.53033 0.33193 0.00228 0.00719 0.00284 1.99646 0.66013 0.73936 0.73571 0.61573 0.59011 0.33980 0.34145 0.18177 0.01135 0.00555 0.00991 0.00870 0.00461 0.52124 0.27044 0.00257 0.00427 0.00427 0.52575 0.28910 0.00723 0.00219 0.00152 0.52456 0.29108 0.00299 0.00621 0.00174 1.99640 0.65878 0.73512 0.70052 0.65790 0.58853 0.33743 0.29226 0.23746 0.00980 0.00514 0.01035 0.00976 0.00509 0.52505 0.29113 0.00287 0.00646 0.00172 0.52546 0.28704 0.00725 0.00201 0.00168 0.52270 0.27046 0.00250 0.00268 0.00575 1.99719 0.76677 0.84127 0.87270 0.80583 0.83210 0.45056 0.46087 0.40384 0.01142 0.01060 0.00803 0.00895 0.00823 0.51498 0.65447 0.00298 0.00159 0.00172 0.46711 0.17544 0.00505 0.01936 0.00337 1.99692 0.68203 0.77597 0.75521 0.49469 0.53425 0.15482 0.12564 0.35083 0.00263 0.00521 0.00605 0.01356 0.00690 1.99642 0.51193 0.50767 0.55608 0.53716 0.21337 0.15686 0.15488 0.20476 0.01423 0.00933 0.01044 0.00887 0.01431 1.99693 0.67329 0.53956 0.73670 0.73179 0.56061 0.41761 0.24671 0.27643 0.00529 0.00214 0.00917 0.00456 0.00605 1.99709 0.67007 0.53544 0.76295 0.71449 0.59506 0.41217 0.31579 0.23351 0.00793 0.00392 0.00882 0.00250 0.00402 1.99655 0.67752 0.57607 0.75136 0.70333 0.50162 0.44287 0.20742 0.25295 0.00782 0.00341 0.01513 0.00458 0.00574 0.53284 0.40145 0.00319 0.00403 0.00560 1.99654 0.67724 0.57328 0.72978 0.72694 0.50168 0.45040 0.23531 0.21294 0.01126 0.00601 0.00919 0.00664 0.00348 0.53189 0.39007 0.00309 0.00298 0.00662 0.53442 0.37787 0.00274 0.00347 0.00586 0.53428 0.37657 0.00285 0.00718 0.00203 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 24 25 26 27 28 29 30 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.130136 -0.103698 -0.195452 -0.160589 0.126651 -0.111390 0.132118 0.064042 0.125431 -0.240639 0.197193 0.174207 0.173413 -0.244550 0.172782 0.176564 0.195902 -0.478358 -0.175744 0.329671 0.095291 0.103706 -0.206826 -0.263760 -0.146355 0.052888 -0.140705 0.065350 0.075636 0.077084 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 6 8 10 14 18 21 22 23 24 25 27 C C C C C C C N C B C C C C 0.026438 -0.068801 -0.028471 0.014041 0.064042 0.304174 0.300698 -0.148687 0.095291 -0.072038 -0.153939 -0.198410 -0.070718 -0.063621 0.00000 156.458 -0.900 208.199 -11.597 -14.759 116.174 153.768 -4.623 195.403 -8.045 -10.322 121.907 -10.4855 0.0003 0.0006 0.0006 5.6768 18.0373 51.2407 69.4546 86.4508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.2044 69.3419 86.0296 102.6501 132.5929 180.2031 222.8384 240.4987 250.6937 279.9221 341.2387 361.8034 375.1389 467.5194 507.6453 536.1309 575.5024 588.6843 615.0161 675.9559 722.3470 734.7140 751.0564 763.3770 775.1703 791.8202 802.8768 840.5681 906.4254 913.9745 957.1500 978.4021 984.4616 993.3836 997.1231 1026.1362 1047.2434 1050.8177 1073.8611 1089.5885 1091.8081 1113.3520 1120.2178 1156.1980 1169.1026 1192.4316 1199.2604 1209.8035 1243.1092 1284.1799 1310.7594 1326.6240 1347.5428 1405.7811 1449.6343 1459.4424 1486.6792 1489.6585 1499.4382 1503.4684 1516.3473 1522.5821 1533.1913 1543.7245 1587.2759 1653.9418 1659.4964 1692.4831 2164.9704 2994.6409 3098.8458 3105.6225 3145.8665 3159.1804 3177.1296 3192.9080 3200.9304 3205.3322 3206.4953 3211.2059 3217.3295 3219.4301 3221.7895 3236.5388 3.5730 3.5138 2.7944 3.4236 3.2327 3.0666 1.2243 2.3254 1.2990 2.5820 3.7858 3.3879 3.3267 2.6724 3.2874 3.0425 3.4853 2.9745 3.6733 2.1390 1.5540 3.2917 3.2892 3.0977 3.3136 1.6966 2.8194 1.5812 1.3418 2.1252 2.8906 1.3519 1.3928 2.4304 1.2982 1.3311 2.1443 1.9170 2.1666 1.2479 2.4249 1.1470 1.1519 1.7605 1.3881 1.3786 1.4842 2.2119 1.7402 1.7825 1.7026 1.4708 4.3825 1.8295 1.3375 1.1577 1.1705 1.1373 1.0564 2.0208 1.0657 1.1986 1.5966 1.2459 8.2269 5.6476 5.6843 6.0957 1.0783 1.0841 1.0318 1.0330 1.0816 1.0855 1.0988 1.1027 1.1083 1.0890 1.1036 1.0907 1.1076 1.1077 1.0942 1.0983 0.0055 0.0100 0.0122 0.0213 0.0335 0.0587 0.0358 0.0792 0.0481 0.1192 0.2597 0.2613 0.2758 0.3442 0.4991 0.5153 0.6801 0.6073 0.8186 0.5758 0.4777 1.0469 1.0932 1.0636 1.1731 0.6267 1.0708 0.6583 0.6495 1.0460 1.5602 0.7625 0.7953 1.4130 0.7605 0.8258 1.3856 1.2472 1.4720 0.8729 1.7031 0.8377 0.8517 1.3866 1.1178 1.1549 1.2577 1.9074 1.5844 1.7319 1.7235 1.5251 4.6888 2.1302 1.6560 1.4529 1.5243 1.4870 1.3994 2.6912 1.4437 1.6372 2.2113 1.7493 12.2122 9.1024 9.2231 10.2878 2.9779 5.7283 5.8380 5.8702 6.3066 6.3833 6.5348 6.6236 6.6904 6.5919 6.6856 6.6264 6.7551 6.7643 6.6917 6.7782 1.9031 0.2067 1.7092 1.4758 3.6736 22.1619 0.7363 2.1874 9.3126 7.2646 1.9392 2.0949 0.4558 2.0705 8.2173 9.0436 5.8530 1.5802 1.3771 27.9744 0.9454 16.3017 13.1502 29.4898 8.0562 18.7416 27.6230 11.8936 1.4150 8.8385 15.3809 1.9308 0.0233 1.3148 0.3804 1.0305 6.5608 29.5758 6.8568 1.9800 31.1071 11.0787 4.4651 45.3145 43.4407 36.2454 28.0286 5.3956 12.0447 21.0891 15.5565 0.8463 4.7275 1.2366 133.9923 10.2506 10.6163 6.7560 8.2794 1.8295 20.5992 11.7044 55.8714 20.6818 0.8111 6.3406 2.9131 4.3493 531.5452 967.8669 8.6105 9.1248 18.7034 53.4665 137.2674 58.6869 3.4976 2.9894 9.9257 4.7268 0.8729 1.0645 24.6241 25.3024 -0.05 -0.09 0.13 -0.04 -0.06 0.09 -0.07 -0.03 0.11 -0.00 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0.02 0.01 0.19 -0.01 -0.01 -0.11 -0.00 0.01 0.13 -0.00 -0.02 -0.14 -0.02 -0.01 -0.17 0.17 -0.06 0.04 0.34 -0.04 -0.01 0.17 -0.12 0.21 0.14 -0.03 -0.03 -0.16 -0.03 0.05 -0.12 -0.04 -0.03 -0.16 0.00 0.24 -0.34 -0.05 -0.00 0.00 -0.03 -0.03 -0.01 0.01 -0.07 0.00 -0.04 0.01 0.01 -0.01 -0.08 -0.00 0.01 -0.08 0.06 0.08 -0.05 -0.07 -0.03 -0.04 0.04 0.08 -0.00 0.14 0.13 -0.06 -0.06 0.02 -0.00 -0.16 -0.08 -0.05 0.10 0.13 0.03 -0.11 0.00 0.03 -0.03 0.09 0.05 -0.03 0.06 0.01 -0.01 0.04 -0.06 -0.06 0.06 0.07 0.03 0.05 -0.08 -0.07 0.00 0.02 -0.08 0.08 0.16 -0.05 -0.03 -0.07 -0.10 -0.01 0.06 0.13 0.14 -0.02 -0.07 0.02 -0.04 0.15 0.47 0.00 0.43 -0.01 -0.00 0.03 0.16 -0.00 0.16 0.10 0.04 0.04 0.30 0.04 -0.06 0.17 -0.03 -0.03 0.06 -0.04 0.02 -0.13 0.03 -0.13 0.11 -0.02 -0.03 -0.02 -0.07 0.05 -0.10 -0.00 0.04 -0.09 0.01 0.07 -0.13 0.05 -0.04 -0.10 0.03 0.03 -0.07 -0.01 -0.01 -0.13 0.05 0.10 -0.16 0.06 -0.12 -0.09 0.03 -0.05 -0.13 0.07 0.00 0.03 0.02 0.00 0.01 0.01 0.01 0.00 0.04 -0.02 0.01 -0.04 0.03 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AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.4424,1.0326,.2703;1.4963,.7709,.2488;2.4565,1.7735,.1833;1.8733,-.5732,.2873;2.1492,2.8151,.1536;3.2219,-.903,.2602;1.1242,-1.3563,.3381;4.148,.1331,.1961;3.5324,-1.9439,.2842;6.0238,-.6848,-1.1822;5.6846,.0194,-1.9406;7.1114,-.7643,-1.1989;5.5706,-1.6625,-1.3493;6.0806,-1.0094,1.2703;5.6645,-2.0132,1.1859;7.1692,-1.0559,1.2282;5.7582,-.5491,2.2033;5.5948,-.1721,.1452;6.0462,2.2638,.5385;6.0022,.7898,.2623;3.8324,1.491,.1529;4.9726,2.6428,.007;5.2402,3.0578,-1.5416;4.5808,4.0848,.6127;5.0324,4.3833,-1.6644;5.5254,2.4453,-2.3979;4.6418,4.9975,-.377;4.3113,4.3555,1.6326;5.1307,4.9666,-2.5798;4.4443,6.065,-.2805; Gaussian 16 GINC-IRENE3273 ZOUBRITL Me_Borole-H2 ES64L-G16RevC.01 18-Apr-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,CHelpG) 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 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.4424,1.0326,.2703;1.4963,.7709,.2488;2.4565,1.7735,.1833;1.8733,-.5732,.2873;2.1492,2.8151,.1536;3.2219,-.903,.2602;1.1242,-1.3563,.3381;4.148,.1331,.1961;3.5324,-1.9439,.2842;6.0238,-.6848,-1.1822;5.6846,.0194,-1.9406;7.1114,-.7643,-1.1989;5.5706,-1.6625,-1.3493;6.0806,-1.0094,1.2703;5.6645,-2.0132,1.1859;7.1692,-1.0559,1.2282;5.7582,-.5491,2.2033;5.5948,-.1721,.1452;6.0462,2.2638,.5385;6.0022,.7898,.2623;3.8324,1.491,.1529;4.9726,2.6428,.007;5.2402,3.0578,-1.5416;4.5808,4.0848,.6127;5.0324,4.3833,-1.6644;5.5254,2.4453,-2.3979;4.6418,4.9975,-.377;4.3113,4.3555,1.6325;5.1307,4.9666,-2.5798;4.4443,6.065,-.2805; NProcShared=64 Mem=60GB OldChk=Me_Borole-H2_DZ.chk Chk=Me_Borole-H2.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 6/15=8,20=3,28=1,96=20/1,2 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 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Borole-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Borole-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. 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-3.14081 3.13834 0.00040 3.14121 0.00013 -0.00000 -3.14108 -0.00175 3.09013 -3.13973 -0.04786 0.00103 -3.13643 -3.14107 0.00465 -3.12384 -0.00265 0.01356 3.13475 1.29144 -0.98188 -2.99226 -1.83169 2.17817 0.16779 0.00293 -3.08931 3.12498 0.03274 0.91663 -3.08090 -1.01201 3.00915 -0.98837 1.08051 -1.17226 1.11340 -3.10091 1.18524 -1.08713 3.12715 -3.00261 1.00821 -1.06069 -0.91079 3.10003 1.03113 2.66441 -1.47775 0.51167 -0.53059 1.61044 -2.68333 -1.95891 1.19169 2.17002 -0.96256 0.01165 -3.12094 1.97291 -1.14629 -2.13289 1.03110 -0.01624 -3.13544 -0.00382 3.13717 3.12974 -0.01245 0.01556 -3.11677 3.13673 0.00440 -0.00777 3.12496 3.13440 -0.01606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000138 0.000039 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.936846e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 22 22 23 24 25 26 27 28 27 29 30 1.0848 1.3877 1.3943 1.0853 1.4036 1.3864 1.0836 1.3889 1.0851 1.4788 1.3924 1.088 1.0897 1.0894 1.4857 1.0887 1.0895 1.0883 1.4836 1.0467 1.2535 1.6249 1.6242 1.6104 1.3468 1.0893 1.3468 1.088 1.4776 1.0884 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 8 10 10 14 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 20 14 20 20 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.8257 119.5763 120.5981 119.6919 122.1314 118.1764 119.3287 120.6525 120.0187 118.1989 120.196 121.6046 119.8454 125.0071 115.1382 110.316 110.114 108.0855 110.2963 108.9589 109.02 109.8532 110.0534 109.5762 110.2812 108.6908 108.3531 112.6395 114.1469 101.0419 112.7499 107.6272 107.625 114.7356 122.9372 122.2633 110.6219 109.2642 107.8906 112.7287 116.0815 99.607 108.3371 130.3512 121.3098 108.7785 129.2984 121.9107 111.6577 125.8978 122.4445 111.6107 126.04 122.3471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 6 21 21 21 6 6 18 18 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 20 10 14 20 3 22 3 22 8 14 20 8 14 20 8 14 20 8 10 20 8 10 20 8 10 20 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 -0.1648 -179.9552 179.8134 0.023 179.9783 0.0078 0.0001 -179.9704 -0.1003 177.0508 -179.8937 -2.7427 0.0591 -179.7042 -179.9702 0.2665 -178.9834 -0.1521 0.7764 179.6077 73.9953 -56.2565 -171.4426 -104.9473 124.801 9.6149 0.1686 -177.0038 179.0488 1.8764 52.519 -176.5225 -57.9843 172.4117 -56.6297 61.9085 -67.1658 63.7927 -177.6691 67.9094 -62.2877 179.1728 -172.0363 57.7666 -60.773 -52.1839 177.619 59.0795 152.657 -84.6712 29.3142 -30.4032 92.2686 -153.746 -112.2378 68.2783 124.3333 -55.1506 0.6674 -178.8166 113.0395 -65.6772 -122.2055 59.0778 -0.9306 -179.6472 -0.2188 179.7468 179.3209 -0.7135 0.8913 -178.5781 179.7214 0.252 -0.445 179.0471 179.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 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 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.086082 0.000000 2.147760 1.389770 0.000000 2.150837 1.396460 2.420282 0.000000 2.470678 2.148104 1.086419 3.402156 0.000000 3.387019 2.404082 2.784812 1.388618 3.871204 0.000000 2.485211 2.161332 3.405068 1.084879 4.299490 2.147515 0.000000 3.813869 2.727809 2.356275 2.383593 3.345113 1.391154 3.373695 0.000000 4.290420 3.393683 3.871267 2.152125 4.957674 1.086517 2.479443 2.168127 0.000000 6.017539 4.966392 4.542414 4.404414 5.389420 3.158924 5.173823 2.467288 3.153205 0.000000 5.778844 4.785416 4.243669 4.454340 4.969955 3.429173 5.280400 2.634345 3.665547 1.089073 0.000000 7.061404 5.998574 5.479039 5.448320 6.266195 4.156574 6.209701 3.396156 4.049786 1.090693 1.788884 0.000000 6.015334 5.007482 4.883877 4.187505 5.832058 2.946803 4.765659 2.763400 2.627112 1.090496 1.786403 1.789870 0.000000 6.079329 5.022784 4.696775 4.342562 5.597241 3.033764 5.055170 2.488779 2.887695 2.474505 3.394814 2.686971 2.747527 0.000000 6.114372 5.099368 5.063182 4.153880 6.061014 2.838327 4.665250 2.808291 2.315973 2.738967 3.729234 3.056337 2.561140 1.089942 0.000000 7.108403 6.039765 5.595287 5.400518 6.429622 4.067204 6.117585 3.406914 3.860858 2.694439 3.660859 2.445332 3.093143 1.090465 1.783957 0.000000 5.873384 4.871046 4.514045 4.331845 5.342722 3.214704 5.060132 2.662205 3.253134 3.398627 4.183376 3.667813 3.727744 1.089173 1.785361 1.788409 0.000000 5.292794 4.206851 3.692636 3.745776 4.560168 2.485595 4.628803 1.479531 2.722527 1.486243 2.096481 2.111341 2.110800 1.484204 2.116114 2.105479 2.098756 0.000000 5.743717 4.797356 3.640437 5.052234 3.954563 4.252392 6.113224 2.874061 4.908013 3.414000 3.363612 3.650038 4.382411 3.354146 4.342568 3.571735 3.281320 2.508354 0.000000 5.565091 4.505989 3.680499 4.348172 4.354206 3.255124 5.329782 1.968197 3.684236 2.064336 2.355232 2.404357 2.966020 2.063785 2.970564 2.387811 2.370615 1.051144 1.500279 0.000000 3.422901 2.446530 1.405002 2.849114 2.141604 2.472969 3.933988 1.394727 3.450502 3.364301 3.158913 4.203063 3.901544 3.543239 4.086983 4.333277 3.474947 2.423160 2.376261 2.282873 0.000000 4.815062 3.955701 2.667926 4.475192 2.832422 3.962578 5.559956 2.648468 4.815517 3.686785 3.344048 4.199723 4.553335 4.020190 4.852581 4.471813 3.953412 2.886145 1.256474 2.135165 1.627242 0.000000 5.513942 4.738454 3.517725 5.278820 3.533668 4.796716 6.321399 3.573067 5.591769 3.840648 3.096590 4.269411 4.735764 5.015510 5.773705 5.321310 5.225261 3.661076 2.367930 2.996472 2.703355 1.625506 0.000000 5.153608 4.541921 3.168520 5.397577 2.781276 5.181634 6.452099 3.997098 6.128030 5.296524 4.925992 5.761976 6.153090 5.350952 6.220093 5.788441 5.038859 4.400895 2.338619 3.605602 2.738495 1.612351 2.476008 0.000000 6.003125 5.404948 4.106129 6.193179 3.751866 5.909839 7.226799 4.723052 6.788215 5.186572 4.420969 5.571053 6.077794 6.228277 7.031298 6.520584 6.309874 4.933747 3.220671 4.191134 3.620399 2.413783 1.347205 2.340525 0.000000 5.911974 5.103167 4.066002 5.446063 4.247968 4.856173 6.427176 3.737951 5.516391 3.394651 2.473736 3.775513 4.239696 5.069350 5.722029 5.301832 5.494716 3.650017 2.987740 3.169321 3.206726 2.475555 1.090765 3.555846 2.129994 0.000000 5.811570 5.305692 3.934979 6.256105 3.355176 6.102306 7.297677 4.922862 7.060545 5.903130 5.321091 6.322458 6.794363 6.392680 7.255307 6.753421 6.218505 5.282563 3.206838 4.468141 3.637493 2.408625 2.340257 1.347659 1.478940 3.373242 0.000000 5.278804 4.763254 3.493908 5.660866 3.038868 5.542707 6.667656 4.462959 6.488972 6.021582 5.784000 6.486141 6.833198 5.660641 6.526166 6.133011 5.145316 4.935373 2.929480 4.177380 3.259419 2.452067 3.552755 1.089027 3.374985 4.622477 2.135355 0.000000 6.751205 6.230048 4.998207 7.037040 4.581374 6.794156 8.033993 5.659815 7.649281 5.889716 5.018952 6.218770 6.756588 7.171970 7.948799 7.411278 7.327681 5.834936 4.226929 5.126634 4.607850 3.480871 2.175535 3.357344 1.089898 2.558472 2.256613 4.334591 0.000000 6.453183 6.082658 4.752240 7.141301 4.002183 7.095031 8.153630 5.958352 8.080405 6.990534 6.390905 7.388956 7.881911 7.424883 8.300432 7.772301 7.186257 6.356549 4.205471 5.527141 4.635025 3.474618 3.356626 2.176556 2.255955 4.330667 1.089875 2.569018 2.639052 0.000000 0.9856660 0.5422204 0.4096236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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|23 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|24 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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27241 0.49472 0.02705 -0.03891 0.01390 0.00479 0.00563 1.10443 0.88468 0.23365 0.23865 0.16486 0.75658 0.52505 0.53369 0.42476 0.45313 0.24265 0.15002 0.36515 0.30244 0.06865 -0.02491 0.01794 0.00374 0.00408 0.01095 0.02254 0.01759 1.10444 0.88468 0.23649 0.23406 0.16485 0.75734 0.52924 0.52879 0.42352 0.46107 0.17937 0.25583 0.36278 -0.17459 0.05703 0.13716 0.03634 0.00371 0.00886 0.00448 0.02137 0.02074 1.10439 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0.05710 0.02726 0.01963 0.02201 0.02027 0.02655 1.10456 0.88453 0.16333 0.23557 0.22638 0.75483 0.40102 0.51588 0.51854 0.52166 0.37258 0.23109 0.32698 -0.07905 0.10980 0.07272 0.00714 0.00829 0.00365 0.01551 0.00661 0.00972 1.10454 0.88453 0.16155 0.24074 0.22442 0.75258 0.39825 0.54690 0.49559 0.56180 0.37023 0.30069 0.26046 -0.05196 0.03297 -0.01725 0.10537 0.01332 0.00611 0.01329 0.00434 0.00711 1.10450 0.88463 0.17379 0.23983 0.21663 0.75702 0.43570 0.52605 0.50283 0.47233 0.37355 0.19363 0.22568 -0.04877 0.02094 0.03374 0.03915 0.01233 0.00573 0.02502 0.00725 0.00944 0.27217 0.49944 0.09772 -0.01922 0.00682 0.00793 0.01078 1.10450 0.88462 0.17351 0.23015 0.22681 0.75596 0.43552 0.50740 0.52276 0.47195 0.37777 0.23344 0.18171 -0.05017 0.02925 0.08602 -0.04633 0.01898 0.00982 0.01499 0.01039 0.00545 0.27166 0.49709 0.07439 -0.02506 0.00653 0.00641 0.01234 0.27254 0.50073 0.06684 -0.03816 0.00615 0.00697 0.01129 0.27260 0.49972 0.06523 -0.04161 0.00628 0.01344 0.00459 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 24 25 26 27 28 29 30 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.220415 -0.500288 -0.237582 -0.399531 0.238718 -0.145514 0.232372 -0.182175 0.185725 -0.380671 0.198272 0.215872 0.218472 -0.346294 0.198774 0.213280 0.245393 0.181450 -0.017535 0.277488 0.384796 -0.213465 -0.411352 -0.415570 -0.210985 0.124367 -0.184480 0.156642 0.173651 0.179758 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.348553 -0.339330 -0.332006 -0.311926 -0.258648 0.030885 0.043999 0.046393 0.049584 0.052299 1.370458 1.166095 1.089734 1.213075 1.122013 0.173687 1.197138 0.170995 0.369113 0.290804 5.439048905682D+02 2.2315 -10.4852 0.9448 10.7616 -58.3809 -110.0365 -86.6495 -55.9109 4.2003 1.6699 26.6414 -25.0142 -1.6272 -55.9109 4.2003 1.6699 -884.0548 -475.3932 28.7852 -503.2571 -434.3715 32.5008 -359.0243 -133.2621 16.1502 5.9264 -9142.8134 -3746.1599 -508.2197 -3471.3231 346.0803 -2231.0185 214.4940 209.6656 220.6118 -3135.3960 -1792.0115 -676.1763 97.7446 92.1136 -605.7179 0 -546.4029394 7.033E-9 2.426E-6 19.8072074,-18.5974581,-1.2097493,-41.5684053,3.1227982,1.2414949 C01 [X(C12H16B1N1)] 0.8779499 -4.1252032 0.3716949 -0.000000841 0.000000080 -0.000008056 -0.000000821 0.000000053 -0.000005872 -0.000000587 0.000000137 -0.000004293 -0.000000857 0.000000035 -0.000004781 -0.000000661 0.000000189 -0.000005276 -0.000000672 -0.000000065 -0.000001937 -0.000000921 0.000000012 -0.000006050 -0.000000444 0.000000087 -0.000000533 -0.000000703 -0.000000008 -0.000001137 0.000002260 -0.000000216 0.000003557 0.000003631 -0.000000651 0.000002738 0.000002295 -0.000000263 0.000005700 0.000002350 -0.000000378 0.000002835 -0.000002740 0.000000425 0.000003728 -0.000002492 0.000000295 0.000003097 -0.000002539 0.000000318 0.000005875 -0.000004584 0.000000625 0.000003029 -0.000000296 0.000000520 0.000002895 -0.000001113 0.000000413 0.000002848 -0.000001031 -0.000000659 0.000002527 -0.000000325 0.000000204 -0.000001435 -0.000000408 0.000000103 0.000000646 0.000002957 -0.000000905 0.000001430 -0.000001223 -0.000000179 -0.000000189 0.000003078 0.000000048 0.000000364 0.000004542 -0.000000228 0.000001359 0.000000421 0.000000136 -0.000000979 -0.000003451 0.000000445 -0.000001123 0.000004878 -0.000000599 0.000000319 0.000000297 0.000000027 -0.000001285 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.4404,1.0164,.2723;1.4941,.7596,.2508;2.4484,1.765,.1854;1.8767,-.5807,.2887;2.134,2.8033,.1535;3.2249,-.9031,.2605;1.1323,-1.3665,.3393;4.1465,.1339,.1962;3.5382,-1.9417,.2846;6.0188,-.688,-1.1839;5.6752,.0087,-1.9456;7.1058,-.7627,-1.2022;5.57,-1.6679,-1.3426;6.0812,-1.0025,1.2677;5.6611,-2.0038,1.1896;7.1685,-1.0526,1.2191;5.7664,-.5373,2.1999;5.5929,-.1692,.1416;6.0312,2.28,.5376;6.0026,.7874,.2542;3.8239,1.4878,.1542;4.9553,2.6449,.0077;5.2328,3.0591,-1.5381;4.5728,4.0892,.6085;5.0485,4.3877,-1.6603;5.5127,2.4454,-2.3934;4.6594,5.0048,-.3754;4.3021,4.3625,1.6262;5.1636,4.9665,-2.5749;4.4816,6.0736,-.2729; Gaussian 16 GINC-IRENE3273 ZOUBRITL Me_Borole-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nHC3C3C3HC3HC3HCHHHCHHHN4HHC3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;s18;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.4404,1.0164,.2723;1.4941,.7596,.2508;2.4484,1.765,.1854;1.8767,-.5807,.2887;2.134,2.8033,.1535;3.2249,-.9031,.2605;1.1323,-1.3665,.3393;4.1465,.1339,.1962;3.5382,-1.9417,.2846;6.0188,-.688,-1.1839;5.6752,.0087,-1.9456;7.1058,-.7627,-1.2022;5.57,-1.6679,-1.3426;6.0812,-1.0025,1.2677;5.6611,-2.0038,1.1896;7.1685,-1.0526,1.2191;5.7664,-.5373,2.1999;5.5929,-.1692,.1416;6.0312,2.28,.5376;6.0026,.7874,.2542;3.8239,1.4878,.1542;4.9553,2.6449,.0077;5.2328,3.0591,-1.5381;4.5728,4.0892,.6085;5.0485,4.3877,-1.6603;5.5127,2.4454,-2.3934;4.6594,5.0048,-.3754;4.3021,4.3625,1.6262;5.1636,4.9665,-2.5749;4.4816,6.0736,-.2729; Me_Borole-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 22 22 23 24 25 26 27 28 27 29 30 1.0848 1.3877 1.3943 1.0853 1.4036 1.3864 1.0836 1.3889 1.0851 1.4788 1.3924 1.088 1.0897 1.0894 1.4857 1.0887 1.0895 1.0883 1.4836 1.0467 1.2535 1.6249 1.6242 1.6104 1.3468 1.0893 1.3468 1.088 1.4776 1.0884 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 8 10 10 14 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 20 14 20 20 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.8257 119.5763 120.5981 119.6919 122.1314 118.1764 119.3287 120.6525 120.0187 118.1989 120.196 121.6046 119.8454 125.0071 115.1382 110.316 110.114 108.0855 110.2963 108.9589 109.02 109.8532 110.0534 109.5762 110.2812 108.6908 108.3531 112.6395 114.1469 101.0419 112.7499 107.6272 107.625 114.7356 122.9372 122.2633 110.6219 109.2642 107.8906 112.7287 116.0815 99.607 108.3371 130.3512 121.3098 108.7785 129.2984 121.9107 111.6577 125.8978 122.4445 111.6107 126.04 122.3471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 6 21 21 21 6 6 18 18 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 20 10 14 20 3 22 3 22 8 14 20 8 14 20 8 14 20 8 10 20 8 10 20 8 10 20 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 30 -0.1648 -179.9552 179.8134 0.023 179.9783 0.0078 0.0001 -179.9704 -0.1003 177.0508 -179.8937 -2.7427 0.0591 -179.7042 -179.9702 0.2665 -178.9834 -0.1521 0.7764 179.6077 73.9953 -56.2565 -171.4426 -104.9473 124.801 9.6149 0.1686 -177.0038 179.0488 1.8764 52.519 -176.5225 -57.9843 172.4117 -56.6297 61.9085 -67.1658 63.7927 -177.6691 67.9094 -62.2877 179.1728 -172.0363 57.7666 -60.773 -52.1839 177.619 59.0795 152.657 -84.6712 29.3142 -30.4032 92.2686 -153.746 -112.2378 68.2783 124.3333 -55.1506 0.6674 -178.8166 113.0395 -65.6772 -122.2055 59.0778 -0.9306 -179.6472 -0.2188 179.7468 179.3209 -0.7135 0.8913 -178.5781 179.7214 0.252 -0.445 179.0471 179.588 -0.9198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00205 0.00281 0.00320 0.00712 0.00735 0.00757 0.01452 0.01474 0.01577 0.01710 0.01774 0.01894 0.02159 0.02209 0.02542 0.02696 0.02761 0.03045 0.03303 0.03627 0.03635 0.04385 0.04723 0.04765 0.04809 0.04815 0.05262 0.05885 0.06397 0.07948 0.08700 0.09183 0.10671 0.11036 0.11134 0.11651 0.12231 0.12514 0.13250 0.13796 0.15384 0.15567 0.15846 0.16433 0.16916 0.17390 0.17707 0.17739 0.18118 0.18433 0.19424 0.19472 0.20527 0.20914 0.22730 0.23075 0.25108 0.29935 0.30632 0.32577 0.33008 0.34788 0.34853 0.34971 0.35028 0.35042 0.35208 0.35231 0.35348 0.35435 0.35590 0.35762 0.35803 0.35996 0.36147 0.36353 0.38153 0.42279 0.45877 0.48228 0.50467 0.51437 0.55372 0.63719 Angle between quadratic step and forces= 67.26 degrees. 1 2 0.00006789 0.00000000 0.00000000 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 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.05002 2.62234 2.63493 2.05101 2.65242 2.62000 2.04776 2.62464 2.05045 2.79451 2.63117 2.05600 2.05923 2.05865 2.80765 2.05741 2.05882 2.05651 2.80358 1.97805 2.36885 3.07070 3.06930 3.04318 2.54517 2.05853 2.54508 2.05602 2.79226 2.05677 2.05667 2.09135 2.08700 2.10483 2.08902 2.13160 2.06257 2.08268 2.10578 2.09472 2.06296 2.09782 2.12240 2.09170 2.18178 2.00954 1.92538 1.92185 1.88645 1.92503 1.90169 1.90276 1.91730 1.92079 1.91247 1.92477 1.89701 1.89112 1.96593 1.99224 1.76351 1.96786 1.87845 1.87841 2.00251 2.14566 2.13390 1.93072 1.90702 1.88305 1.96749 2.02601 1.73847 1.89084 2.27506 2.11726 1.89854 2.25668 2.12774 1.94880 2.19733 2.13706 1.94797 2.19981 2.13536 -0.00288 -3.14081 3.13834 0.00040 3.14121 0.00014 0.00000 -3.14108 -0.00175 3.09012 -3.13974 -0.04787 0.00103 -3.13643 -3.14107 0.00465 -3.12385 -0.00266 0.01355 3.13475 1.29146 -0.98186 -2.99224 -1.83168 2.17819 0.16781 0.00294 -3.08930 3.12499 0.03275 0.91663 -3.08090 -1.01202 3.00915 -0.98838 1.08051 -1.17226 1.11339 -3.10091 1.18524 -1.08713 3.12716 -3.00260 1.00822 -1.06069 -0.91078 3.10004 1.03113 2.66437 -1.47779 0.51163 -0.53064 1.61039 -2.68337 -1.95892 1.19168 2.17003 -0.96256 0.01165 -3.12094 1.97291 -1.14628 -2.13289 1.03110 -0.01624 -3.13544 -0.00382 3.13717 3.12974 -0.01245 0.01556 -3.11678 3.13673 0.00440 -0.00777 3.12496 3.13440 -0.01605 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -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 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 0.00001 0.00001 -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 2.05002 2.62234 2.63493 2.05101 2.65242 2.62000 2.04776 2.62464 2.05045 2.79451 2.63117 2.05600 2.05923 2.05865 2.80764 2.05741 2.05882 2.05651 2.80358 1.97805 2.36885 3.07070 3.06930 3.04318 2.54517 2.05853 2.54508 2.05602 2.79226 2.05677 2.05667 2.09135 2.08700 2.10483 2.08902 2.13160 2.06257 2.08268 2.10578 2.09472 2.06296 2.09782 2.12240 2.09169 2.18179 2.00954 1.92538 1.92185 1.88645 1.92503 1.90169 1.90276 1.91730 1.92079 1.91246 1.92477 1.89701 1.89112 1.96593 1.99224 1.76351 1.96786 1.87845 1.87841 2.00251 2.14565 2.13391 1.93072 1.90702 1.88304 1.96749 2.02600 1.73847 1.89084 2.27506 2.11725 1.89854 2.25668 2.12774 1.94880 2.19733 2.13706 1.94797 2.19981 2.13536 -0.00288 -3.14081 3.13834 0.00040 3.14121 0.00013 -0.00000 -3.14108 -0.00174 3.09013 -3.13973 -0.04786 0.00103 -3.13643 -3.14107 0.00465 -3.12384 -0.00265 0.01356 3.13475 1.29143 -0.98189 -2.99226 -1.83170 2.17816 0.16779 0.00293 -3.08932 3.12498 0.03273 0.91663 -3.08090 -1.01201 3.00915 -0.98837 1.08051 -1.17226 1.11340 -3.10091 1.18524 -1.08713 3.12715 -3.00261 1.00821 -1.06070 -0.91079 3.10003 1.03112 2.66444 -1.47771 0.51171 -0.53056 1.61048 -2.68329 -1.95891 1.19169 2.17002 -0.96256 0.01165 -3.12094 1.97291 -1.14629 -2.13289 1.03110 -0.01624 -3.13544 -0.00382 3.13717 3.12974 -0.01245 0.01556 -3.11678 3.13673 0.00440 -0.00777 3.12496 3.13440 -0.01605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000228 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.133503e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 22 22 23 24 25 26 27 28 27 29 30 1.0848 1.3877 1.3943 1.0853 1.4036 1.3864 1.0836 1.3889 1.0851 1.4788 1.3924 1.088 1.0897 1.0894 1.4857 1.0887 1.0895 1.0883 1.4836 1.0467 1.2535 1.6249 1.6242 1.6104 1.3468 1.0893 1.3468 1.088 1.4776 1.0884 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 8 10 10 14 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 20 14 20 20 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.8257 119.5763 120.5981 119.6919 122.1314 118.1764 119.3287 120.6525 120.0187 118.1989 120.196 121.6046 119.8454 125.0071 115.1382 110.316 110.114 108.0855 110.2963 108.9589 109.02 109.8532 110.0534 109.5762 110.2812 108.6908 108.3531 112.6395 114.1469 101.0419 112.7499 107.6272 107.625 114.7356 122.9372 122.2633 110.6219 109.2642 107.8906 112.7287 116.0815 99.607 108.3371 130.3512 121.3098 108.7785 129.2984 121.9107 111.6577 125.8978 122.4445 111.6107 126.04 122.3471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 6 21 21 21 6 6 18 18 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 20 10 14 20 3 22 3 22 8 14 20 8 14 20 8 14 20 8 10 20 8 10 20 8 10 20 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 -0.1648 -179.9552 179.8134 0.023 179.9783 0.0078 0.0001 -179.9704 -0.1003 177.0508 -179.8937 -2.7427 0.0591 -179.7042 -179.9702 0.2665 -178.9834 -0.1521 0.7764 179.6077 73.9953 -56.2565 -171.4426 -104.9473 124.801 9.6149 0.1686 -177.0038 179.0488 1.8764 52.519 -176.5225 -57.9843 172.4117 -56.6297 61.9085 -67.1658 63.7927 -177.6691 67.9094 -62.2877 179.1728 -172.0363 57.7666 -60.773 -52.1839 177.619 59.0795 152.657 -84.6712 29.3142 -30.4032 92.2686 -153.746 -112.2378 68.2783 124.3333 -55.1506 0.6674 -178.8166 113.0395 -65.6772 -122.2055 59.0778 -0.9306 -179.6472 -0.2188 179.7468 179.3209 -0.7135 0.8913 -178.5781 179.7214 0.252 -0.445 179.0471 179.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.084826 0.000000 2.144753 1.387682 0.000000 2.148079 1.394343 2.416534 0.000000 2.464847 2.143760 1.085347 3.396466 0.000000 3.382063 2.400048 2.779833 1.386442 3.865133 0.000000 2.482285 2.158493 3.400293 1.083626 4.292484 2.144692 0.000000 3.810538 2.725733 2.354620 2.381408 3.343320 1.388897 3.370038 0.000000 4.283374 3.387674 3.864840 2.147750 4.950153 1.085053 2.474304 2.164694 0.000000 6.012069 4.962539 4.543173 4.397386 5.391653 3.152572 5.163181 2.466926 3.143459 0.000000 5.773899 4.782163 4.247120 4.446083 4.975537 3.420855 5.267777 2.634333 3.652947 1.087991 0.000000 7.054616 5.993284 5.477803 5.440508 6.266828 4.149803 6.198662 3.393634 4.040800 1.089697 1.787295 0.000000 6.010569 5.004443 4.885099 4.181327 5.834061 2.941839 4.755286 2.764176 2.617373 1.089392 1.784849 1.788231 0.000000 6.073423 5.018047 4.693423 4.337540 5.595228 3.030396 5.048403 2.486530 2.883696 2.472500 3.393076 2.684731 2.741861 0.000000 6.100759 5.087376 5.053117 4.142238 6.051664 2.830180 4.651754 2.801927 2.308578 2.737329 3.725613 3.057541 2.556007 1.088732 0.000000 7.102464 6.034907 5.593478 5.393596 6.430393 4.061202 6.108015 3.403898 3.852608 2.688673 3.656734 2.439385 3.081515 1.089481 1.782686 0.000000 5.873353 4.871676 4.513106 4.334018 5.342484 3.217803 5.061998 2.662574 3.256573 3.396481 4.182255 3.663146 3.723624 1.088258 1.783867 1.786959 0.000000 5.288785 4.204089 3.692033 3.741731 4.560716 2.481964 4.622666 1.478793 2.717259 1.485742 2.096372 2.108759 2.109306 1.483589 2.113948 2.103319 2.098113 0.000000 5.737991 4.793642 3.636765 5.050254 3.950915 4.252602 6.110277 2.876507 4.909328 3.431146 3.384060 3.665990 4.396997 3.363079 4.348946 3.586665 3.281867 2.519476 0.000000 5.566987 4.508565 3.686883 4.346899 4.363528 3.251712 5.325986 1.968610 3.677193 2.060336 2.356371 2.395962 2.960570 2.058424 2.963538 2.382422 2.365669 1.046740 1.519572 0.000000 3.418304 2.442875 1.403602 2.843968 2.141666 2.467079 3.927590 1.392353 3.443766 3.367773 3.166035 4.204137 3.904762 3.540698 4.078993 4.332815 3.472567 2.423802 2.376260 2.290637 0.000000 4.806967 3.948847 2.662844 4.467772 2.829564 3.955593 5.551277 2.644726 4.808449 3.695806 3.359014 4.207097 4.560812 4.019755 4.848227 4.476243 3.948380 2.888520 1.253541 2.146568 1.624942 0.000000 5.515219 4.739788 3.521117 5.277183 3.539686 4.792303 6.318615 3.569949 5.585838 3.845052 3.109174 4.269334 4.743080 5.008906 5.766921 5.315571 5.214538 3.656951 2.356452 2.994255 2.705165 1.624205 0.000000 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respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.98D-14 1.08D-09 XBig12= 9.82D+01 2.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.98D-14 1.08D-09 XBig12= 8.78D+00 3.67D-01. 90 vectors produced by pass 2 Test12= 1.98D-14 1.08D-09 XBig12= 1.99D-01 5.94D-02. 90 vectors produced by pass 3 Test12= 1.98D-14 1.08D-09 XBig12= 2.37D-03 5.84D-03. 90 vectors produced by pass 4 Test12= 1.98D-14 1.08D-09 XBig12= 2.00D-05 4.68D-04. 90 vectors produced by pass 5 Test12= 1.98D-14 1.08D-09 XBig12= 1.43D-07 2.91D-05. 90 vectors produced by pass 6 Test12= 1.98D-14 1.08D-09 XBig12= 9.71D-10 2.52D-06. 31 vectors produced by pass 7 Test12= 1.98D-14 1.08D-09 XBig12= 6.83D-12 2.47D-07. 3 vectors produced by pass 8 Test12= 1.98D-14 1.08D-09 XBig12= 4.75D-14 2.03D-08. 2 vectors produced by pass 9 Test12= 1.98D-14 1.08D-09 XBig12= 2.74D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 666 with 93 vectors. Isotropic polarizability for W= 0.000000 188.06 Bohr**3. 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0.00641 0.01234 0.27254 0.50073 0.06684 -0.03816 0.00615 0.00697 0.01129 0.27260 0.49972 0.06523 -0.04161 0.00628 0.01344 0.00459 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 24 25 26 27 28 29 30 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.220415 -0.500288 -0.237582 -0.399531 0.238718 -0.145514 0.232372 -0.182175 0.185725 -0.380671 0.198272 0.215872 0.218472 -0.346294 0.198774 0.213280 0.245393 0.181450 -0.017535 0.277488 0.384796 -0.213465 -0.411352 -0.415570 -0.210985 0.124367 -0.184480 0.156642 0.173651 0.179758 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 6 8 10 14 18 21 22 23 24 25 27 C C C C C C C N C B C C C C -0.279874 0.001136 -0.167159 0.040212 -0.182175 0.251944 0.311152 0.458938 0.384796 -0.231000 -0.286985 -0.258929 -0.037333 -0.004722 -0.00000 186.503 1.562 229.312 -9.684 -13.184 148.351 177.258 -3.240 208.697 -5.919 -8.488 149.965 -11.3760 -0.0005 -0.0003 -0.0003 4.6776 17.9961 41.9673 70.2956 86.7133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7395 69.6844 86.4729 103.7039 131.3861 180.5477 222.6129 243.8792 251.8326 280.5634 340.8241 360.0426 374.7627 467.3101 506.9144 534.2680 573.9536 588.3394 613.0453 670.0959 718.9991 734.4766 749.6370 764.2072 773.0291 788.5144 799.5388 832.7123 900.7485 907.5350 951.8638 979.8065 980.6086 985.5902 995.1758 1023.8127 1034.9360 1045.4472 1067.1790 1085.8468 1086.6642 1101.1127 1106.4104 1146.2656 1161.5240 1185.4488 1193.3930 1204.1328 1238.7041 1279.4641 1304.8035 1311.0759 1330.4993 1387.4399 1441.7442 1452.4937 1477.6861 1482.2494 1490.6943 1492.7046 1507.8821 1512.4575 1522.9067 1535.7052 1557.9680 1628.0904 1639.7883 1676.8742 2162.1728 3033.4708 3078.5492 3086.6632 3126.6286 3138.1658 3156.6582 3171.0149 3174.9214 3180.4959 3181.2038 3187.9785 3189.8731 3192.2570 3197.4454 3213.5129 3.5372 2.9276 3.3944 3.4439 3.2023 3.1895 1.3028 2.1024 1.2391 2.7038 3.8034 3.3450 3.3208 2.6459 3.2512 2.9385 3.3836 2.8353 3.3746 2.1514 1.5072 3.5302 2.6811 3.6762 2.9471 1.8376 2.9593 1.5614 1.3616 2.0768 2.9057 1.4307 1.7094 1.8001 1.2983 1.3866 2.1646 1.8646 2.2410 1.6796 1.4922 1.1657 1.1678 1.7468 1.4747 1.4411 1.5198 2.1605 1.7334 1.7905 1.8635 1.4814 3.4236 1.8469 1.3228 1.1568 1.1457 1.1659 1.2255 1.5632 1.0722 1.2236 1.5325 1.2327 8.1391 5.7383 5.5435 5.9544 1.0789 1.0799 1.0317 1.0352 1.0820 1.0852 1.0988 1.1029 1.1081 1.0968 1.0958 1.0968 1.1018 1.1061 1.0944 1.0983 0.0036 0.0084 0.0150 0.0218 0.0326 0.0613 0.0380 0.0737 0.0463 0.1254 0.2603 0.2555 0.2748 0.3404 0.4922 0.4942 0.6567 0.5782 0.7472 0.5692 0.4591 1.1220 0.8877 1.2649 1.0376 0.6732 1.1146 0.6379 0.6509 1.0078 1.5512 0.8092 0.9685 1.0303 0.7576 0.8563 1.3660 1.2007 1.5037 1.1668 1.0382 0.8327 0.8423 1.3523 1.1722 1.1932 1.2753 1.8456 1.5670 1.7269 1.8692 1.5003 3.5707 2.0947 1.6200 1.4379 1.4740 1.5092 1.6045 2.0521 1.4363 1.6491 2.0942 1.7129 11.6397 8.9617 8.7824 9.8648 2.9719 5.8548 5.7611 5.8111 6.2318 6.2969 6.4512 6.5338 6.5810 6.5371 6.5337 6.5678 6.6051 6.6409 6.5925 6.6823 2.0709 0.2808 1.6421 1.9696 4.3726 23.0916 0.5443 2.7246 6.9749 7.4459 1.9418 2.1574 0.4215 3.6624 8.0750 10.9061 7.0111 4.5760 5.9695 50.4000 0.4610 23.5927 32.7921 26.9755 17.6871 23.9285 38.9534 18.2222 2.7107 10.0319 14.1100 0.7342 2.4929 0.5457 0.2502 2.8029 14.2547 17.7665 7.8152 22.1265 16.7299 20.7426 3.9602 59.6744 30.1485 27.1666 24.1605 4.8333 8.7928 16.9484 18.0590 0.9476 3.6317 4.2676 121.1260 11.2989 5.5991 9.1287 6.1548 3.2208 21.5447 7.1272 57.7641 23.0779 0.4290 2.1534 12.4931 4.1827 506.6890 907.8979 8.8170 27.0242 16.0543 48.8106 116.9438 47.5987 2.0793 8.0761 6.9425 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