Gaussian 16 GINC-IRENE3334 ZOUBRITL QHBtriMePh ES64L-G16RevC.01 23-Mar-2021 23-Mar-2021 Gaussian 16 Gaussian 16 3-Jul-2019 3-Jul-2019 ES64L-G16RevC.01 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 305.0557999999998 0 1 AuxInfo=1/0/N:36,48,28,32,40,44,8,15,16,21,22,1,17,23,13,14,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:51nC3HC3NN2N2BCHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s22;s21;s16;s15;s13;s28;s28;s28;s14;s32;s32;s32;s17;s36;s36;s36;s19;s40;s40;s40;s20;s44;s44;s44;s23;s48;s48;s48;/rC:2.819,1.639,1.1264;2.9822,2.1767,2.0465;3.1974,.3705,.7257;2.1417,2.1566,.0932;2.1004,1.2747,-.9271;2.719,.2099,-.5533;3.9987,-.6848,1.5294;1.536,3.4672,-.045;.8852,3.44,-.9165;.9489,3.6959,.8439;2.3052,4.2273,-.1873;3.9828,-2.2028,1.1226;2.7667,-2.8934,.9388;5.1898,-2.9238,.9912;2.7785,-4.2547,.6412;5.1614,-4.2759,.6618;3.9642,-4.9628,.4853;4.7963,-.1607,2.7884;4.5404,-.6983,4.0696;5.7748,.8422,2.6664;5.2283,-.2133,5.1762;6.4636,1.2871,3.7961;6.1979,.7816,5.0614;7.2341,2.0451,3.678;5.0123,-.6295,6.1569;6.1002,-4.812,.5492;1.832,-4.7764,.5258;1.4193,-2.2224,1.0814;1.4007,-1.4829,1.8847;1.153,-1.6999,.1594;.6442,-2.9626,1.2911;6.5382,-2.2697,1.1883;6.6444,-1.3637,.5868;6.692,-1.9849,2.2322;7.341,-2.9516,.9008;3.9566,-6.4217,.1133;3.0374,-6.9113,.4423;4.0246,-6.5414,-.9728;4.8049,-6.949,.5559;3.5253,-1.7986,4.2757;2.5496,-1.536,3.8581;3.8428,-2.7238,3.7883;3.3859,-2.0023,5.3391;6.1616,1.449,1.3342;5.8753,.8301,.4836;5.6854,2.4247,1.1936;7.2425,1.6028,1.288;6.9225,1.2918,6.2791;7.8135,1.8593,6.0033;6.2755,1.9503,6.8672;7.2285,.4689,6.93; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBtriMePh-NBO.log NProcShared=64 Mem=60GB Chk=QHBtriMePh-NBO_restart.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1,172=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 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 QHBtriMePh-NBO Symmetry turned off by external request. Stoichiometry C21H26BN3 Framework group C1[X(C21H26BN3)] Deg. of freedom 147 Full point group C1 NOp 1 NProcShared=64 Mem=60GB OldChk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBtriMePh/Reactant/QHBtr Chk=QHBtriMePh_restart.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 QHBtriMePh Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBtriMePh_restart.chk" Charge = 0 Multiplicity = 1 Berny optimization. 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0.00028 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00004 0.00002 0.00004 -0.00043 -0.00046 -0.00044 -0.00045 -0.00048 -0.00047 2.03733 2.61358 2.53111 2.59836 2.92854 2.54983 2.74073 2.43188 2.96996 2.98546 2.05597 2.05909 2.06122 2.66557 2.66853 2.63325 2.85725 2.63033 2.85653 2.62637 2.05403 2.62946 2.05400 2.84530 2.66983 2.65789 2.62736 2.85548 2.63791 2.86120 2.63422 2.05425 2.62322 2.05467 2.84590 2.06364 2.06482 2.06379 2.06487 2.06533 2.06313 2.06396 2.06883 2.06456 2.06615 2.06522 2.06305 2.06020 2.06878 2.06518 2.06332 2.06846 2.06534 2.29592 2.14375 1.84351 1.85607 2.23419 2.19292 1.92427 2.25738 2.10107 1.88228 1.91853 2.11562 2.03583 2.13146 1.87926 1.91443 1.92591 1.91397 1.91212 1.91776 2.11220 2.10442 2.06552 2.09304 2.13970 2.05020 2.09505 2.12867 2.05944 2.12810 2.07627 2.07881 2.12597 2.07826 2.07891 2.05816 2.11427 2.11060 2.10011 2.11613 2.06694 2.09367 2.12055 2.06897 2.09477 2.14095 2.04693 2.12659 2.07853 2.07800 2.12607 2.07590 2.08118 2.05791 2.10582 2.11944 1.96605 1.92813 1.92812 1.86797 1.88139 1.88936 1.95381 1.94208 1.92974 1.87136 1.87697 1.88686 1.94352 1.92916 1.94300 1.87771 1.89132 1.87651 1.95251 1.93957 1.93317 1.86742 1.87854 1.88966 1.97355 1.93805 1.92442 1.86660 1.88246 1.87481 1.94393 1.93249 1.94043 1.88105 1.88937 1.87393 -3.13932 0.00276 0.00673 -3.13437 3.13225 0.02417 -0.01332 -3.12140 0.00235 -3.13972 2.81843 -0.29842 -0.32258 2.84375 0.01514 3.12669 -2.91577 -0.83393 1.28125 0.26227 2.34411 -1.82390 -0.01049 -0.91477 2.27688 2.20072 -0.89082 2.13005 -1.01458 -0.98657 2.15199 -3.08779 0.02928 0.00484 3.12191 3.11463 -0.03492 0.02177 -3.12778 -0.02719 3.11670 3.13769 -0.00161 -0.64735 1.44064 -2.75247 2.47028 -1.72491 0.36517 -0.02762 3.12484 3.12162 -0.00911 -0.90368 1.19002 -2.99606 2.23011 -1.95937 0.13773 0.02180 -3.10132 -3.12209 0.03798 0.00580 3.12896 3.13653 -0.02350 -0.46694 1.61920 -2.57968 2.69368 -1.50336 0.58094 -3.11974 0.02005 0.02480 -3.11860 3.14068 -0.03687 -0.00389 3.10175 -0.02430 3.12992 3.11904 -0.00992 -0.93378 1.15230 -3.02962 2.20603 -1.99107 0.11019 -0.01875 3.11477 -3.12628 0.00723 -0.33512 1.76321 -2.44408 2.77145 -1.41341 0.66249 0.00199 3.13676 3.13095 -0.01746 0.01968 -3.11504 -3.11381 0.03466 2.87848 -1.31187 0.76971 -0.27017 1.82266 -2.37894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000828 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.350150e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 28 28 28 32 32 32 36 36 36 40 40 40 44 44 44 48 48 48 2 3 4 6 7 5 8 6 12 18 9 10 11 13 14 15 28 16 32 17 27 17 26 36 19 20 21 40 22 44 23 25 23 24 48 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 1.0781 1.383 1.3394 1.375 1.5497 1.3493 1.4503 1.2869 1.5716 1.5798 1.088 1.0896 1.0908 1.4106 1.4121 1.3935 1.512 1.3919 1.5116 1.3898 1.0869 1.3914 1.0869 1.5057 1.4128 1.4065 1.3903 1.5111 1.3959 1.5141 1.394 1.0871 1.3881 1.0873 1.506 1.092 1.0927 1.0921 1.0927 1.0929 1.0918 1.0922 1.0948 1.0925 1.0934 1.0929 1.0917 1.0902 1.0948 1.0928 1.0919 1.0946 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 29 29 30 14 14 14 33 33 34 17 17 17 37 37 38 19 19 19 41 41 42 20 20 20 45 45 46 23 23 23 49 49 50 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 3 4 4 6 7 7 5 8 8 6 5 12 18 18 9 10 11 10 11 11 13 14 14 15 28 28 16 32 32 17 27 27 17 26 26 16 36 36 19 20 20 21 40 40 22 44 44 23 25 25 23 24 24 22 48 48 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 49 50 51 50 51 51 131.5464 122.8281 105.6251 106.3453 128.0095 125.6453 110.2524 129.3383 120.3823 107.8469 109.9236 121.216 116.6443 122.1239 107.6734 109.6888 110.3465 109.6623 109.5567 109.8796 121.0203 120.5741 118.3455 119.9222 122.5958 117.4678 120.0375 121.964 117.997 121.9311 118.9617 119.107 121.8092 119.0754 119.1126 117.924 121.1383 120.9291 120.3279 121.2452 118.4266 119.9585 121.4982 118.5432 120.0218 122.6675 117.2803 121.8448 119.0909 119.0604 121.8151 118.9402 119.2431 117.9091 120.6545 121.4352 112.6464 110.4738 110.4733 107.0271 107.7956 108.2521 111.9451 111.273 110.5662 107.2212 107.5427 108.1091 111.3553 110.5327 111.3261 107.5844 108.3645 107.5162 111.8708 111.1292 110.7629 106.9951 107.6323 108.2694 113.076 111.0416 110.261 106.9484 107.857 107.4186 111.3791 110.7238 111.1779 107.7771 108.2528 107.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 3 3 12 12 7 7 14 14 7 7 13 13 12 12 28 28 12 12 12 15 15 15 12 12 32 32 12 12 12 16 16 16 13 13 27 27 14 14 26 26 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 40 40 18 18 18 21 21 21 18 18 44 44 18 18 18 22 22 22 19 19 25 25 20 20 24 24 21 21 21 22 22 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 28 28 28 28 28 28 16 16 16 16 32 32 32 32 32 32 17 17 17 17 17 17 17 17 36 36 36 36 36 36 19 19 19 19 20 20 20 20 21 21 21 21 40 40 40 40 40 40 22 22 22 22 44 44 44 44 44 44 23 23 23 23 23 23 23 23 48 48 48 48 48 6 7 6 7 5 8 5 8 5 5 12 18 12 18 6 6 9 10 11 9 10 11 3 13 14 13 14 19 20 19 20 15 28 15 28 16 32 16 32 17 27 17 27 29 30 31 29 30 31 17 26 17 26 33 34 35 33 34 35 16 36 16 36 15 36 15 36 37 38 39 37 38 39 21 40 21 40 22 44 22 44 23 25 23 25 41 42 43 41 42 43 23 24 23 24 45 46 47 45 46 47 22 48 22 48 21 48 21 48 49 50 51 49 50 -179.8695 0.1587 0.3858 -179.586 179.4645 1.3834 -0.7629 -178.844 0.1347 -179.8926 161.4834 -17.0997 -18.4833 162.9335 0.8674 179.1471 -167.065 -47.7844 73.4064 15.0219 134.3025 -104.5067 -0.6011 -52.4116 130.4551 126.0931 -51.0402 122.0416 -58.1324 -56.5276 123.2983 -176.9186 1.6762 0.277 178.8718 178.4563 -1.9995 1.2477 -179.2081 -1.5577 178.5738 179.7766 -0.0919 -37.0935 82.5401 -157.7074 141.5339 -98.8325 20.92 -1.5823 179.0401 178.8557 -0.522 -51.7761 68.1841 -171.6608 127.777 -112.2627 7.8924 1.2493 -177.6922 -178.8824 2.1761 0.3324 179.2762 179.7099 -1.3463 -26.77 92.7568 -147.8211 154.3203 -86.153 33.2691 -178.7492 1.1469 1.4201 -178.6839 179.9489 -2.1112 -0.2219 177.718 -1.3923 179.3311 178.7086 -0.568 -53.5007 66.023 -173.5835 126.3967 -114.0796 6.314 -1.074 178.4632 -179.1228 0.4144 -19.1997 101.0253 -140.0344 158.7934 -80.9816 37.9587 0.1147 179.7255 179.3916 -0.9977 1.1267 -178.4808 -178.4091 1.9833 164.9493 -75.1387 44.1264 -15.4538 104.4582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 51 51 51 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0557999999998 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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|15 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|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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|20 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|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 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|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 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|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 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|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 H 1S|2S|3S|4S|5PX|5PY|5PZ|51 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88455 0.18861 0.23293 0.21863 0.76207 0.45960 0.52139 0.48975 0.45146 0.27716 0.19254 0.18198 0.50133 0.08994 0.13585 0.09337 0.01521 0.01284 0.02481 0.01365 0.01025 0.26866 0.47502 0.00971 -0.07529 0.00580 0.00663 0.01304 1.10445 0.88458 0.19808 0.23012 0.20724 0.75629 0.48557 0.52748 0.49028 0.49000 0.35270 0.22728 0.14910 -0.01482 0.10344 0.35131 0.21435 0.02033 0.01534 0.01777 0.01087 0.00973 1.09539 0.89594 0.28029 0.25572 0.25397 0.86761 0.63443 0.59396 0.58815 0.62040 0.47729 0.33358 0.30200 -0.32015 -0.09284 -0.07227 -0.10343 0.01197 0.00876 0.01494 0.00785 0.00793 1.09596 0.89538 0.24340 0.21660 0.27205 0.93486 0.55646 0.51575 0.61410 0.81200 0.38211 0.16773 0.30172 -0.43262 0.04152 0.03223 0.06956 0.01022 0.00835 0.02029 0.00951 0.01089 1.09581 0.89542 0.21241 0.27162 0.26366 0.91447 0.50043 0.60702 0.59707 0.80766 0.35062 0.32264 0.31398 -0.01967 -0.05765 -0.03782 -0.02427 0.01201 0.00583 0.00972 0.01014 0.01067 1.13277 0.85350 0.09837 0.21096 0.15177 0.66874 0.22116 0.43369 0.32585 0.49807 0.10079 0.08411 0.03151 0.47435 0.18105 0.21478 -0.04760 0.01918 0.01508 0.03475 0.02394 0.02229 1.10433 0.88493 0.22119 0.18533 0.23348 0.73915 0.52777 0.46376 0.55047 0.48594 0.31398 0.16124 0.34581 0.06419 0.01861 -0.01302 0.00265 0.01101 0.01100 0.00544 0.01201 0.01914 0.26988 0.46710 0.02829 -0.00001 0.00794 0.00320 0.01081 0.27099 0.47869 0.03677 -0.00463 0.00766 0.00386 0.01045 0.27128 0.47530 0.03193 -0.00279 0.00846 0.00799 0.00533 1.10440 0.88466 0.22664 0.23296 0.17607 0.74380 0.51725 0.54237 0.44573 0.50971 0.16989 0.20955 0.37768 -0.27868 -0.15317 -0.13107 0.02498 0.00413 0.00983 0.00540 0.01735 0.01681 1.10452 0.88470 0.22659 0.23319 0.16480 0.75884 0.52506 0.52860 0.42081 0.41530 0.20438 0.21061 0.33845 0.08857 -0.15176 -0.09720 -0.04968 0.00497 0.01075 0.01154 0.02417 0.02270 1.10451 0.88474 0.22627 0.23146 0.16726 0.75852 0.52446 0.52470 0.42570 0.41736 0.21060 0.20169 0.34005 -0.24444 -0.11902 0.01893 -0.01949 0.00542 0.01052 0.01126 0.02421 0.02271 1.10437 0.88464 0.23001 0.23337 0.17943 0.75222 0.51654 0.52135 0.45177 0.45369 0.23817 0.17158 0.37714 -0.21344 0.10205 0.03087 0.06268 0.00452 0.00586 0.00835 0.01738 0.02057 1.10437 0.88464 0.23011 0.23251 0.18018 0.75205 0.51668 0.51983 0.45307 0.45544 0.23213 0.17124 0.37812 -0.02672 0.13598 0.08523 0.02061 0.00466 0.00592 0.00825 0.01708 0.02080 1.10446 0.88477 0.24291 0.22220 0.16571 0.76089 0.54156 0.51815 0.42529 0.40125 0.19830 0.21973 0.34037 -0.13818 -0.28673 0.23675 0.00383 0.00533 0.01292 0.00984 0.02331 0.02325 1.10441 0.88464 0.20259 0.20050 0.23268 0.74380 0.48622 0.47700 0.53637 0.51736 0.30572 0.27696 0.19309 -0.21354 -0.03722 -0.11302 -0.05940 0.01229 0.01180 0.01317 0.00845 0.00797 1.10451 0.88474 0.19399 0.19424 0.23741 0.75789 0.47033 0.47238 0.53287 0.41273 0.28926 0.27681 0.18483 -0.21659 -0.00400 -0.02605 -0.07018 0.01933 0.01752 0.01774 0.01021 0.00934 1.10450 0.88471 0.20467 0.19683 0.22462 0.75651 0.48332 0.47089 0.52035 0.41170 0.27093 0.26621 0.23064 -0.15822 -0.05934 -0.07116 0.00433 0.01756 0.01758 0.01781 0.01213 0.00895 1.10437 0.88464 0.20727 0.20730 0.22791 0.75213 0.48762 0.48796 0.51372 0.46073 0.25560 0.27646 0.24754 0.11112 0.08537 0.04518 0.00694 0.01464 0.01138 0.01283 0.00938 0.00847 1.10437 0.88464 0.20382 0.20056 0.23825 0.75202 0.48346 0.47821 0.52757 0.45788 0.32876 0.32672 0.12693 -0.02238 0.12169 0.07505 0.08791 0.01851 0.01347 0.01292 0.00361 0.00819 1.10446 0.88477 0.19873 0.20182 0.23043 0.76006 0.47722 0.48082 0.52725 0.40187 0.27149 0.27846 0.20622 -0.15314 -0.10386 -0.16797 0.15781 0.01851 0.01765 0.01762 0.01145 0.00934 0.27295 0.49118 0.05733 -0.06010 0.01020 0.01017 0.00432 0.27292 0.49154 0.05864 -0.04597 0.00551 0.00671 0.01251 0.27309 0.49234 0.06329 -0.05626 0.01190 0.00670 0.00619 0.27314 0.49163 0.06160 -0.05527 0.01201 0.00656 0.00618 1.10425 0.88493 0.20863 0.21940 0.21937 0.73279 0.50492 0.51903 0.51935 0.48431 0.26165 0.32402 0.36509 0.05725 -0.00556 0.01844 0.03375 0.00751 0.00562 0.01212 0.00675 0.01262 0.27255 0.48137 0.09052 0.01868 0.00471 0.00907 0.00943 0.26902 0.46588 0.02072 -0.02195 0.00489 0.00729 0.01108 0.27205 0.48214 0.05668 -0.01651 0.00887 0.00821 0.00546 1.10425 0.88491 0.20878 0.21892 0.21968 0.73256 0.50480 0.51831 0.52054 0.48360 0.26337 0.33060 0.36582 -0.02637 0.02720 0.06007 0.00870 0.00998 0.00569 0.00882 0.00834 0.01178 0.27145 0.48079 0.05950 -0.01897 0.00472 0.01089 0.00739 0.26971 0.47110 0.02592 -0.01673 0.00471 0.00578 0.01260 0.27222 0.48199 0.05247 -0.01200 0.00921 0.00776 0.00563 1.10424 0.88502 0.22054 0.20829 0.21808 0.73251 0.52002 0.50866 0.51946 0.48117 0.34492 0.21123 0.35354 0.10667 0.03096 0.02124 0.03739 0.01230 0.00421 0.00732 0.00904 0.01144 0.27117 0.48364 0.05696 0.00199 0.01051 0.00640 0.00579 0.26901 0.48277 0.02585 -0.00904 0.00520 0.00480 0.01280 0.27096 0.48309 0.05640 0.00213 0.00967 0.00668 0.00635 1.10425 0.88491 0.21260 0.21425 0.22055 0.73255 0.51062 0.51538 0.51786 0.48346 0.29087 0.29817 0.36619 -0.00701 0.01824 -0.01854 0.11240 0.01097 0.00588 0.00711 0.01116 0.00947 0.27119 0.48290 0.05921 -0.03933 0.01154 0.00517 0.00632 0.26935 0.46929 0.02062 -0.00762 0.00541 0.01064 0.00708 0.27216 0.48172 0.05283 -0.01925 0.00501 0.00517 0.01241 1.10425 0.88493 0.21858 0.21675 0.21140 0.73279 0.51649 0.51456 0.50888 0.48863 0.36209 0.35322 0.24289 0.09477 0.06315 0.00959 -0.00095 0.01226 0.00571 0.01086 0.01015 0.00599 0.27269 0.47453 0.06464 0.00057 0.00579 0.00750 0.01003 0.27010 0.47874 0.02543 -0.01520 0.00652 0.01105 0.00488 0.27106 0.47698 0.04215 -0.01994 0.01263 0.00510 0.00461 1.10424 0.88502 0.21620 0.21811 0.21258 0.73235 0.51519 0.51877 0.51425 0.48237 0.31580 0.33234 0.26066 0.07361 0.02487 0.01916 0.02885 0.00658 0.01009 0.01286 0.00412 0.01064 0.27140 0.48387 0.05459 0.00227 0.01049 0.00725 0.00495 0.26929 0.48364 0.02851 -0.00969 0.00750 0.00796 0.00732 0.27044 0.48194 0.05134 0.00223 0.00565 0.00921 0.00785 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C H C N N N B C H H H C C C C C C C C C C C C H H H H C H H H C H H H C H H H C H H H C H H H C H H H -0.862325 0.296443 -0.831482 0.338503 0.221936 -0.061761 -0.749104 -0.348399 0.212797 0.196208 0.202498 0.343712 0.120083 0.272556 -0.153104 -0.382160 0.084070 0.208136 0.230660 0.184491 -0.418588 -0.432183 0.168996 0.213940 0.198135 0.202743 0.204144 -0.496238 0.113673 0.243066 0.183096 -0.470338 0.184221 0.226907 0.182713 -0.548239 0.163551 0.208610 0.164722 -0.501341 0.202998 0.225225 0.189956 -0.566983 0.164251 0.218480 0.207410 -0.498651 0.165180 0.205456 0.171336 -0.00000 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 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|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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|20 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|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 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|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 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|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 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|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 H 1S|2S|3S|4S|5PX|5PY|5PZ|51 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88455 0.18860 0.23297 0.21858 0.76206 0.45960 0.52146 0.48969 0.45161 0.27713 0.19240 0.18190 0.51458 0.08959 0.13595 0.09419 0.01519 0.01283 0.02481 0.01365 0.01026 0.26864 0.47508 0.00964 -0.07484 0.00581 0.00663 0.01303 1.10445 0.88458 0.19806 0.23012 0.20722 0.75629 0.48553 0.52749 0.49026 0.49009 0.35258 0.22729 0.14920 -0.02308 0.10214 0.35192 0.21479 0.02032 0.01534 0.01777 0.01088 0.00974 1.09539 0.89594 0.28026 0.25572 0.25400 0.86760 0.63439 0.59395 0.58820 0.62042 0.47721 0.33351 0.30214 -0.32097 -0.09281 -0.07225 -0.10401 0.01197 0.00875 0.01494 0.00786 0.00794 1.09596 0.89538 0.24343 0.21656 0.27202 0.93491 0.55650 0.51569 0.61405 0.81191 0.38222 0.16753 0.30192 -0.43290 0.04133 0.03278 0.06944 0.01022 0.00834 0.02029 0.00951 0.01090 1.09581 0.89542 0.21241 0.27167 0.26360 0.91447 0.50044 0.60711 0.59695 0.80765 0.35058 0.32273 0.31406 -0.01981 -0.05723 -0.03797 -0.02409 0.01200 0.00583 0.00972 0.01014 0.01067 1.13277 0.85350 0.09837 0.21098 0.15171 0.66875 0.22119 0.43376 0.32574 0.49809 0.10098 0.08430 0.03144 0.46898 0.18204 0.21676 -0.04767 0.01917 0.01507 0.03475 0.02393 0.02229 1.10433 0.88493 0.22115 0.18533 0.23351 0.73914 0.52770 0.46375 0.55056 0.48611 0.31368 0.16118 0.34635 0.06442 0.01847 -0.01291 0.00295 0.01105 0.01101 0.00536 0.01200 0.01918 0.26986 0.46702 0.02818 0.00003 0.00785 0.00320 0.01090 0.27100 0.47860 0.03671 -0.00468 0.00774 0.00384 0.01038 0.27128 0.47531 0.03212 -0.00285 0.00846 0.00802 0.00531 1.10440 0.88466 0.22663 0.23296 0.17606 0.74380 0.51724 0.54238 0.44570 0.50974 0.16996 0.20945 0.37779 -0.27815 -0.15412 -0.12942 0.02511 0.00413 0.00982 0.00539 0.01736 0.01681 1.10452 0.88470 0.22659 0.23319 0.16479 0.75884 0.52506 0.52861 0.42079 0.41536 0.20450 0.21069 0.33846 0.09209 -0.15117 -0.09483 -0.05046 0.00496 0.01075 0.01154 0.02417 0.02269 1.10451 0.88474 0.22626 0.23148 0.16725 0.75853 0.52445 0.52472 0.42569 0.41740 0.21064 0.20152 0.34005 -0.24561 -0.12147 0.01518 -0.01942 0.00542 0.01052 0.01127 0.02421 0.02272 1.10437 0.88464 0.23000 0.23337 0.17941 0.75224 0.51652 0.52135 0.45173 0.45347 0.23817 0.17160 0.37726 -0.21394 0.10221 0.03589 0.06334 0.00452 0.00586 0.00835 0.01738 0.02056 1.10437 0.88464 0.23011 0.23251 0.18018 0.75203 0.51669 0.51984 0.45308 0.45556 0.23206 0.17109 0.37807 -0.02983 0.13603 0.07873 0.02026 0.00466 0.00592 0.00825 0.01708 0.02080 1.10446 0.88477 0.24291 0.22221 0.16570 0.76089 0.54156 0.51816 0.42527 0.40130 0.19830 0.21979 0.34038 -0.13636 -0.28616 0.23839 0.00359 0.00532 0.01292 0.00985 0.02331 0.02325 1.10441 0.88464 0.20264 0.20044 0.23266 0.74382 0.48627 0.47689 0.53638 0.51740 0.30562 0.27716 0.19291 -0.21363 -0.03796 -0.11325 -0.06166 0.01229 0.01182 0.01316 0.00845 0.00796 1.10451 0.88474 0.19404 0.19418 0.23741 0.75788 0.47042 0.47226 0.53286 0.41268 0.28888 0.27724 0.18418 -0.22165 -0.00807 -0.02830 -0.08677 0.01934 0.01754 0.01774 0.01020 0.00933 1.10450 0.88471 0.20468 0.19681 0.22463 0.75650 0.48333 0.47085 0.52039 0.41171 0.27099 0.26628 0.23071 -0.15916 -0.05899 -0.07112 0.01551 0.01756 0.01760 0.01780 0.01213 0.00893 1.10437 0.88464 0.20737 0.20721 0.22794 0.75202 0.48785 0.48782 0.51382 0.46191 0.25533 0.27614 0.24660 0.08584 0.05761 0.04595 -0.01166 0.01466 0.01139 0.01280 0.00937 0.00846 1.10437 0.88464 0.20367 0.20062 0.23826 0.75212 0.48316 0.47830 0.52756 0.45717 0.32899 0.32676 0.12744 -0.01945 0.12224 0.07180 0.12867 0.01852 0.01349 0.01294 0.00360 0.00818 1.10446 0.88477 0.19882 0.20169 0.23047 0.76008 0.47742 0.48062 0.52722 0.40157 0.27160 0.27904 0.20584 -0.13042 -0.10937 -0.16478 0.19128 0.01850 0.01775 0.01753 0.01137 0.00941 0.27294 0.49138 0.05770 -0.06082 0.01021 0.01017 0.00431 0.27290 0.49170 0.05770 -0.04382 0.00552 0.00669 0.01250 0.27308 0.49234 0.06318 -0.05614 0.01189 0.00670 0.00619 0.27314 0.49165 0.06170 -0.05542 0.01202 0.00656 0.00618 1.10425 0.88493 0.20862 0.21940 0.21937 0.73279 0.50490 0.51905 0.51936 0.48424 0.26160 0.32406 0.36507 0.05511 -0.00591 0.01827 0.03368 0.00751 0.00562 0.01212 0.00675 0.01262 0.27254 0.48137 0.09072 0.01864 0.00471 0.00906 0.00944 0.26902 0.46587 0.02068 -0.02207 0.00489 0.00729 0.01108 0.27205 0.48215 0.05675 -0.01642 0.00887 0.00821 0.00546 1.10425 0.88491 0.20878 0.21893 0.21968 0.73255 0.50480 0.51833 0.52052 0.48371 0.26341 0.33068 0.36583 -0.02456 0.02731 0.06010 0.00872 0.00997 0.00568 0.00884 0.00832 0.01179 0.27144 0.48080 0.05918 -0.01922 0.00472 0.01088 0.00740 0.26971 0.47110 0.02591 -0.01698 0.00471 0.00579 0.01260 0.27222 0.48197 0.05248 -0.01211 0.00921 0.00776 0.00563 1.10424 0.88502 0.22054 0.20828 0.21808 0.73251 0.52002 0.50866 0.51946 0.48119 0.34502 0.21121 0.35346 0.10655 0.03109 0.02121 0.03709 0.01226 0.00423 0.00734 0.00905 0.01142 0.27118 0.48366 0.05697 0.00197 0.01056 0.00638 0.00576 0.26901 0.48277 0.02589 -0.00901 0.00521 0.00480 0.01279 0.27094 0.48306 0.05633 0.00214 0.00962 0.00669 0.00639 1.10425 0.88491 0.21258 0.21427 0.22055 0.73254 0.51061 0.51539 0.51785 0.48357 0.29065 0.29840 0.36634 -0.00563 0.01788 -0.01877 0.11220 0.01097 0.00586 0.00712 0.01117 0.00947 0.27118 0.48296 0.05920 -0.03918 0.01154 0.00518 0.00632 0.26935 0.46926 0.02063 -0.00764 0.00540 0.01065 0.00709 0.27216 0.48173 0.05284 -0.01975 0.00501 0.00518 0.01241 1.10425 0.88493 0.21857 0.21677 0.21139 0.73279 0.51649 0.51459 0.50884 0.48876 0.36204 0.35351 0.24286 0.09669 0.06283 0.00995 -0.00148 0.01226 0.00576 0.01081 0.01028 0.00587 0.27269 0.47449 0.06449 0.00117 0.00582 0.00748 0.01003 0.27011 0.47876 0.02536 -0.01522 0.00648 0.01109 0.00487 0.27103 0.47694 0.04195 -0.01941 0.01264 0.00509 0.00461 1.10424 0.88501 0.21618 0.21806 0.21263 0.73230 0.51535 0.51855 0.51440 0.48320 0.31487 0.33168 0.26192 0.07290 0.02195 0.01718 0.02899 0.00654 0.01093 0.01206 0.00337 0.01136 0.27148 0.48409 0.05455 0.00323 0.00992 0.00782 0.00495 0.26942 0.48347 0.03045 -0.00896 0.00767 0.00736 0.00774 0.27020 0.48193 0.04769 0.00072 0.00601 0.00927 0.00744 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C H C N N N B C H H H C C C C C C C C C C C C H H H H C H H H C H H H C H H H C H H H C H H H C H H H -0.876043 0.296013 -0.822955 0.339871 0.222002 -0.062160 -0.746915 -0.349244 0.212951 0.196413 0.202348 0.342293 0.114162 0.279958 -0.158322 -0.372114 0.080181 0.211588 0.259362 0.173658 -0.347443 -0.473059 0.115129 0.214098 0.196801 0.202748 0.204170 -0.493397 0.113522 0.243234 0.182930 -0.472544 0.184792 0.227170 0.182838 -0.547917 0.163523 0.208542 0.164831 -0.502172 0.202809 0.225257 0.190434 -0.568748 0.163835 0.218551 0.207147 -0.493681 0.163968 0.202854 0.176733 -0.00000 -10.29689 -10.29590 -10.29506 -10.29153 -10.29149 -10.29128 -10.29007 -10.27845 -10.27726 -10.27617 -10.27555 -10.27398 -10.27234 -10.27001 -10.26972 -10.26884 -10.26766 -10.26622 -10.26133 -6.84989 -1.21477 -1.02960 -0.96483 -0.95784 -0.91230 -0.88347 -0.88220 -0.87585 -0.87461 -0.84303 -0.79874 -0.79307 -0.78306 -0.77554 -0.76992 -0.76829 -0.73188 -0.69336 -0.67253 -0.66453 -0.65899 -0.65593 -0.63305 -0.59649 -0.59538 -0.57483 -0.56753 -0.56468 -0.54533 -0.53065 -0.52029 -0.51710 -0.51483 -0.51209 -0.51076 -0.50412 -0.50127 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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 C H C N N N B C H H H C C C C C C C C C C C C H H H H C H H H C H H H C H H H C H H H C H H H C H H H -0.862323 0.296443 -0.831483 0.338504 0.221936 -0.061761 -0.749106 -0.348399 0.212797 0.196208 0.202498 0.343712 0.120083 0.272555 -0.153105 -0.382160 0.084070 0.208136 0.230661 0.184491 -0.418590 -0.432182 0.168995 0.213940 0.198135 0.202743 0.204144 -0.496238 0.113673 0.243066 0.183096 -0.470339 0.184221 0.226907 0.182713 -0.548239 0.163551 0.208610 0.164722 -0.501342 0.202998 0.225225 0.189956 -0.566984 0.164251 0.218480 0.207410 -0.498649 0.165180 0.205456 0.171335 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 85 86 87 88 89 90 91 92 93 94 O O O O O V V V V V -0.348441 -0.314011 -0.308833 -0.307080 -0.301909 -0.000638 0.035323 0.043280 0.045100 0.047879 1.371533 1.156217 1.193833 1.192072 1.228898 1.147312 0.146268 0.145405 0.365759 0.301064 1.000525426018D+03 -0.3427 4.1220 3.1953 5.2267 -143.7705 -127.5969 -147.9100 10.4977 9.5061 4.5542 -4.0114 12.1622 -8.1509 10.4977 9.5061 4.5542 -1791.2301 394.1146 -752.8646 -569.3217 166.3699 -228.4554 -598.3837 140.3816 -272.5525 25.2392 -17727.0590 -6050.3078 -6139.2594 1771.5700 -4020.2177 1490.6497 283.7937 -3921.2415 249.5754 -3917.1059 -3958.4859 -2233.8661 244.4999 -1435.4896 621.0342 0 -1004.9387361 8.49E-9 1.15E-6 -2.9823592,9.0423255,-6.0599663,7.804788,7.0675641,3.3859556 C01 [X(C21H26B1N3)] -0.1348328 1.6217386 1.2571288 -0.000001024 0.000000222 0.000000963 -0.000000764 -0.000000270 0.000001427 -0.000000868 -0.000000513 0.000000797 -0.000001941 -0.000000380 0.000001760 -0.000002107 -0.000000061 0.000001751 -0.000002279 0.000000323 0.000001341 -0.000000964 -0.000000158 0.000000636 -0.000002282 -0.000000477 0.000002206 -0.000002689 -0.000000149 0.000002721 -0.000001667 -0.000000775 0.000002693 -0.000002397 -0.000000238 0.000001848 -0.000000186 -0.000000113 0.000000056 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AuxInfo=1/0/N:36,48,28,32,40,44,8,15,16,21,22,1,17,23,13,14,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:51nC3HC3NN2N2BCHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s22;s21;s16;s15;s13;s28;s28;s28;s14;s32;s32;s32;s17;s36;s36;s36;s19;s40;s40;s40;s20;s44;s44;s44;s23;s48;s48;s48;/rC:2.819,1.639,1.1264;2.9822,2.1767,2.0465;3.1974,.3705,.7257;2.1417,2.1566,.0932;2.1004,1.2747,-.9271;2.719,.2099,-.5533;3.9987,-.6848,1.5294;1.536,3.4671,-.045;.8852,3.44,-.9165;.9489,3.6959,.844;2.3052,4.2273,-.1873;3.9828,-2.2028,1.1226;2.7667,-2.8934,.9388;5.1898,-2.9238,.9912;2.7785,-4.2547,.6412;5.1614,-4.2759,.6618;3.9642,-4.9628,.4853;4.7963,-.1607,2.7884;4.5404,-.6983,4.0696;5.7748,.8422,2.6664;5.2282,-.2133,5.1762;6.4636,1.2871,3.7962;6.1979,.7816,5.0614;7.2341,2.0451,3.678;5.0123,-.6295,6.1569;6.1002,-4.812,.5492;1.832,-4.7764,.5258;1.4193,-2.2224,1.0813;1.4007,-1.4829,1.8847;1.153,-1.6999,.1594;.6442,-2.9626,1.2911;6.5382,-2.2697,1.1883;6.6444,-1.3637,.5868;6.692,-1.9849,2.2322;7.341,-2.9516,.9008;3.9566,-6.4217,.1133;3.0374,-6.9113,.4423;4.0246,-6.5414,-.9728;4.8049,-6.949,.5559;3.5253,-1.7986,4.2757;2.5496,-1.536,3.8581;3.8428,-2.7238,3.7883;3.3859,-2.0023,5.3391;6.1616,1.449,1.3342;5.8753,.8301,.4836;5.6854,2.4247,1.1936;7.2425,1.6028,1.288;6.9225,1.2918,6.2791;7.8135,1.8593,6.0033;6.2755,1.9503,6.8672;7.2285,.4689,6.93; Gaussian 16 GINC-IRENE3334 ZOUBRITL QHBtriMePh 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0557999999998 AuxInfo=1/0/N:36,48,28,32,40,44,8,15,16,21,22,1,17,23,13,14,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2/rA:51nC3HC3NN2N2BCHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s22;s21;s16;s15;s13;s28;s28;s28;s14;s32;s32;s32;s17;s36;s36;s36;s19;s40;s40;s40;s20;s44;s44;s44;s23;s48;s48;s48;/rC:2.819,1.639,1.1264;2.9822,2.1767,2.0465;3.1974,.3705,.7257;2.1417,2.1566,.0932;2.1004,1.2747,-.9271;2.719,.2099,-.5533;3.9987,-.6848,1.5294;1.536,3.4671,-.045;.8852,3.44,-.9165;.9489,3.6959,.8439;2.3052,4.2273,-.1873;3.9828,-2.2028,1.1226;2.7667,-2.8934,.9388;5.1898,-2.9238,.9912;2.7785,-4.2547,.6412;5.1614,-4.2759,.6618;3.9642,-4.9628,.4853;4.7963,-.1607,2.7884;4.5404,-.6983,4.0696;5.7748,.8422,2.6664;5.2283,-.2133,5.1762;6.4636,1.2871,3.7962;6.1979,.7816,5.0614;7.2341,2.0451,3.678;5.0123,-.6295,6.1569;6.1002,-4.812,.5492;1.832,-4.7764,.5258;1.4193,-2.2224,1.0813;1.4007,-1.4829,1.8847;1.153,-1.6999,.1594;.6442,-2.9626,1.2911;6.5382,-2.2697,1.1883;6.6444,-1.3637,.5868;6.692,-1.9849,2.2322;7.341,-2.9516,.9008;3.9566,-6.4217,.1133;3.0374,-6.9113,.4423;4.0246,-6.5414,-.9728;4.8049,-6.949,.5559;3.5253,-1.7986,4.2757;2.5496,-1.536,3.8581;3.8428,-2.7238,3.7883;3.3859,-2.0023,5.3391;6.1616,1.449,1.3342;5.8753,.8301,.4836;5.6854,2.4247,1.1936;7.2425,1.6028,1.288;6.9225,1.2918,6.2791;7.8135,1.8593,6.0033;6.2755,1.9503,6.8672;7.2285,.4689,6.93; QHBtriMePh 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 28 28 28 32 32 32 36 36 36 40 40 40 44 44 44 48 48 48 2 3 4 6 7 5 8 6 12 18 9 10 11 13 14 15 28 16 32 17 27 17 26 36 19 20 21 40 22 44 23 25 23 24 48 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 1.0781 1.383 1.3394 1.375 1.5497 1.3493 1.4503 1.2869 1.5716 1.5798 1.088 1.0896 1.0908 1.4106 1.4121 1.3935 1.512 1.3919 1.5116 1.3898 1.0869 1.3914 1.0869 1.5057 1.4128 1.4065 1.3903 1.5111 1.3959 1.5141 1.394 1.0871 1.3881 1.0873 1.506 1.092 1.0927 1.0921 1.0927 1.0929 1.0918 1.0922 1.0948 1.0925 1.0934 1.0929 1.0917 1.0902 1.0948 1.0928 1.0919 1.0946 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 29 29 30 14 14 14 33 33 34 17 17 17 37 37 38 19 19 19 41 41 42 20 20 20 45 45 46 23 23 23 49 49 50 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 3 4 4 6 7 7 5 8 8 6 5 12 18 18 9 10 11 10 11 11 13 14 14 15 28 28 16 32 32 17 27 27 17 26 26 16 36 36 19 20 20 21 40 40 22 44 44 23 25 25 23 24 24 22 48 48 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 49 50 51 50 51 51 131.5464 122.8281 105.6251 106.3453 128.0095 125.6453 110.2524 129.3383 120.3823 107.8469 109.9236 121.216 116.6443 122.1239 107.6734 109.6888 110.3465 109.6623 109.5567 109.8796 121.0203 120.5741 118.3455 119.9222 122.5958 117.4678 120.0375 121.964 117.997 121.9311 118.9617 119.107 121.8092 119.0754 119.1126 117.924 121.1383 120.9291 120.3279 121.2452 118.4266 119.9585 121.4982 118.5432 120.0218 122.6675 117.2803 121.8448 119.0909 119.0604 121.8151 118.9402 119.2431 117.9091 120.6545 121.4352 112.6464 110.4738 110.4733 107.0271 107.7956 108.2521 111.9451 111.273 110.5662 107.2212 107.5427 108.1091 111.3553 110.5327 111.3261 107.5844 108.3645 107.5162 111.8708 111.1292 110.7629 106.9951 107.6323 108.2694 113.076 111.0416 110.261 106.9484 107.857 107.4186 111.3791 110.7238 111.1779 107.7771 108.2528 107.3677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 3 3 12 12 7 7 14 14 7 7 13 13 12 12 28 28 12 12 12 15 15 15 12 12 32 32 12 12 12 16 16 16 13 13 27 27 14 14 26 26 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 40 40 18 18 18 21 21 21 18 18 44 44 18 18 18 22 22 22 19 19 25 25 20 20 24 24 21 21 21 22 22 22 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 28 28 28 28 28 28 16 16 16 16 32 32 32 32 32 32 17 17 17 17 17 17 17 17 36 36 36 36 36 36 19 19 19 19 20 20 20 20 21 21 21 21 40 40 40 40 40 40 22 22 22 22 44 44 44 44 44 44 23 23 23 23 23 23 23 23 48 48 48 48 48 48 6 7 6 7 5 8 5 8 5 5 12 18 12 18 6 6 9 10 11 9 10 11 3 13 14 13 14 19 20 19 20 15 28 15 28 16 32 16 32 17 27 17 27 29 30 31 29 30 31 17 26 17 26 33 34 35 33 34 35 16 36 16 36 15 36 15 36 37 38 39 37 38 39 21 40 21 40 22 44 22 44 23 25 23 25 41 42 43 41 42 43 23 24 23 24 45 46 47 45 46 47 22 48 22 48 21 48 21 48 49 50 51 49 50 51 -179.8695 0.1587 0.3858 -179.586 179.4645 1.3834 -0.7629 -178.844 0.1347 -179.8926 161.4834 -17.0997 -18.4833 162.9335 0.8674 179.1471 -167.065 -47.7844 73.4064 15.0219 134.3025 -104.5067 -0.6011 -52.4116 130.4551 126.0931 -51.0402 122.0416 -58.1324 -56.5276 123.2983 -176.9186 1.6762 0.277 178.8718 178.4563 -1.9995 1.2477 -179.2081 -1.5577 178.5738 179.7766 -0.0919 -37.0935 82.5401 -157.7074 141.5339 -98.8325 20.92 -1.5823 179.0401 178.8557 -0.522 -51.7761 68.1841 -171.6608 127.777 -112.2627 7.8924 1.2493 -177.6922 -178.8824 2.1761 0.3324 179.2762 179.7099 -1.3463 -26.77 92.7568 -147.8211 154.3203 -86.153 33.2691 -178.7492 1.1469 1.4201 -178.6839 179.9489 -2.1112 -0.2219 177.718 -1.3923 179.3311 178.7086 -0.568 -53.5007 66.023 -173.5835 126.3967 -114.0796 6.314 -1.074 178.4632 -179.1228 0.4144 -19.1997 101.0253 -140.0344 158.7934 -80.9816 37.9587 0.1147 179.7255 179.3916 -0.9977 1.1267 -178.4808 -178.4091 1.9833 164.9493 -75.1387 44.1264 -15.4538 104.4582 -136.2767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00015 0.00015 0.00095 0.00165 0.00230 0.00297 0.00733 0.00881 0.00915 0.01129 0.01261 0.01362 0.01521 0.01626 0.01650 0.01710 0.01756 0.01945 0.02029 0.02058 0.02124 0.02184 0.02201 0.02243 0.02341 0.02346 0.02388 0.02419 0.02793 0.03729 0.05415 0.05465 0.05608 0.05613 0.05636 0.05650 0.05690 0.05822 0.05837 0.05842 0.05916 0.05937 0.05998 0.06009 0.06027 0.06369 0.06552 0.09806 0.11824 0.11904 0.11953 0.12054 0.12091 0.12148 0.12211 0.12258 0.12340 0.12611 0.12699 0.13410 0.13915 0.14140 0.14310 0.14358 0.14463 0.14511 0.14519 0.14537 0.14561 0.14582 0.14701 0.14758 0.15303 0.15502 0.15849 0.17059 0.17243 0.17955 0.18062 0.18077 0.19146 0.19193 0.19202 0.19478 0.19642 0.20640 0.20703 0.21161 0.23297 0.23650 0.24371 0.25574 0.27065 0.27300 0.27813 0.28356 0.31189 0.31313 0.32093 0.32259 0.32422 0.32798 0.33555 0.33590 0.33599 0.33800 0.33848 0.33891 0.33949 0.34063 0.34108 0.34114 0.34116 0.34228 0.34393 0.34556 0.34613 0.34620 0.34635 0.34649 0.34888 0.34993 0.35027 0.35486 0.35551 0.35635 0.35699 0.35738 0.37636 0.38113 0.39510 0.41043 0.42744 0.43698 0.44689 0.46256 0.46842 0.47334 0.47964 0.49552 0.50748 0.50986 0.54168 0.54613 0.59037 0.62326 Angle between quadratic step and forces= 86.84 degrees. 1 2 0.00012730 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.03733 2.61358 2.53111 2.59836 2.92854 2.54983 2.74073 2.43188 2.96997 2.98546 2.05597 2.05909 2.06122 2.66558 2.66852 2.63325 2.85725 2.63033 2.85653 2.62638 2.05403 2.62945 2.05400 2.84530 2.66984 2.65789 2.62736 2.85548 2.63791 2.86120 2.63423 2.05425 2.62322 2.05467 2.84590 2.06364 2.06482 2.06379 2.06487 2.06533 2.06313 2.06396 2.06883 2.06455 2.06615 2.06522 2.06305 2.06020 2.06878 2.06518 2.06332 2.06846 2.06535 2.29592 2.14375 1.84351 1.85607 2.23419 2.19292 1.92427 2.25738 2.10107 1.88228 1.91853 2.11562 2.03583 2.13146 1.87926 1.91443 1.92591 1.91397 1.91213 1.91776 2.11220 2.10442 2.06552 2.09304 2.13970 2.05020 2.09505 2.12867 2.05944 2.12810 2.07627 2.07881 2.12597 2.07826 2.07891 2.05816 2.11426 2.11061 2.10012 2.11613 2.06693 2.09367 2.12054 2.06897 2.09478 2.14095 2.04693 2.12659 2.07853 2.07800 2.12607 2.07590 2.08118 2.05790 2.10582 2.11944 1.96605 1.92813 1.92812 1.86797 1.88139 1.88936 1.95381 1.94208 1.92974 1.87136 1.87697 1.88686 1.94352 1.92916 1.94301 1.87770 1.89132 1.87651 1.95251 1.93957 1.93318 1.86742 1.87854 1.88966 1.97355 1.93804 1.92442 1.86660 1.88246 1.87481 1.94393 1.93250 1.94042 1.88106 1.88937 1.87392 -3.13931 0.00277 0.00673 -3.13437 3.13225 0.02414 -0.01332 -3.12142 0.00235 -3.13972 2.81842 -0.29845 -0.32259 2.84373 0.01514 3.12671 -2.91583 -0.83399 1.28118 0.26218 2.34402 -1.82399 -0.01049 -0.91476 2.27687 2.20074 -0.89082 2.13003 -1.01460 -0.98659 2.15196 -3.08781 0.02925 0.00483 3.12190 3.11465 -0.03490 0.02178 -3.12777 -0.02719 3.11670 3.13769 -0.00160 -0.64740 1.44060 -2.75251 2.47023 -1.72495 0.36512 -0.02762 3.12484 3.12162 -0.00911 -0.90366 1.19004 -2.99605 2.23013 -1.95935 0.13775 0.02180 -3.10131 -3.12209 0.03798 0.00580 3.12896 3.13653 -0.02350 -0.46722 1.61891 -2.57997 2.69340 -1.50365 0.58066 -3.11976 0.02002 0.02478 -3.11862 3.14070 -0.03685 -0.00387 3.10176 -0.02430 3.12992 3.11905 -0.00991 -0.93376 1.15232 -3.02960 2.20604 -1.99106 0.11020 -0.01875 3.11477 -3.12628 0.00723 -0.33510 1.76322 -2.44406 2.77147 -1.41339 0.66250 0.00200 3.13680 3.13097 -0.01741 0.01967 -3.11508 -3.11383 0.03462 2.87891 -1.31142 0.77015 -0.26972 1.82314 -2.37848 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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-0.00044 -0.00045 -0.00048 -0.00047 2.03733 2.61358 2.53111 2.59836 2.92854 2.54983 2.74073 2.43188 2.96996 2.98546 2.05597 2.05909 2.06122 2.66557 2.66853 2.63325 2.85725 2.63032 2.85653 2.62637 2.05403 2.62946 2.05400 2.84530 2.66983 2.65789 2.62736 2.85548 2.63791 2.86120 2.63422 2.05425 2.62322 2.05467 2.84590 2.06364 2.06482 2.06379 2.06487 2.06533 2.06313 2.06396 2.06883 2.06456 2.06615 2.06522 2.06305 2.06020 2.06878 2.06518 2.06332 2.06846 2.06534 2.29592 2.14375 1.84351 1.85607 2.23419 2.19292 1.92427 2.25738 2.10107 1.88228 1.91853 2.11562 2.03583 2.13146 1.87926 1.91443 1.92591 1.91397 1.91212 1.91776 2.11220 2.10441 2.06552 2.09304 2.13970 2.05020 2.09505 2.12867 2.05944 2.12810 2.07627 2.07881 2.12597 2.07826 2.07891 2.05816 2.11427 2.11060 2.10011 2.11614 2.06694 2.09367 2.12055 2.06897 2.09477 2.14095 2.04693 2.12659 2.07853 2.07800 2.12607 2.07590 2.08118 2.05790 2.10582 2.11944 1.96605 1.92813 1.92812 1.86797 1.88139 1.88936 1.95381 1.94208 1.92974 1.87136 1.87697 1.88686 1.94352 1.92916 1.94300 1.87771 1.89132 1.87651 1.95252 1.93957 1.93317 1.86742 1.87854 1.88965 1.97355 1.93805 1.92442 1.86660 1.88246 1.87481 1.94393 1.93249 1.94043 1.88105 1.88937 1.87393 -3.13932 0.00276 0.00673 -3.13437 3.13225 0.02416 -0.01331 -3.12141 0.00235 -3.13971 2.81844 -0.29842 -0.32258 2.84375 0.01514 3.12670 -2.91585 -0.83401 1.28117 0.26218 2.34402 -1.82399 -0.01049 -0.91477 2.27688 2.20072 -0.89082 2.13004 -1.01458 -0.98657 2.15199 -3.08779 0.02928 0.00484 3.12191 3.11462 -0.03493 0.02177 -3.12778 -0.02719 3.11670 3.13769 -0.00161 -0.64739 1.44061 -2.75250 2.47025 -1.72494 0.36514 -0.02762 3.12484 3.12162 -0.00911 -0.90369 1.19001 -2.99607 2.23010 -1.95938 0.13772 0.02180 -3.10132 -3.12209 0.03797 0.00581 3.12897 3.13653 -0.02349 -0.46687 1.61927 -2.57961 2.69375 -1.50330 0.58101 -3.11973 0.02005 0.02480 -3.11859 3.14067 -0.03688 -0.00389 3.10174 -0.02430 3.12992 3.11904 -0.00992 -0.93375 1.15234 -3.02958 2.20606 -1.99103 0.11023 -0.01874 3.11477 -3.12628 0.00723 -0.33508 1.76325 -2.44403 2.77148 -1.41337 0.66253 0.00199 3.13677 3.13095 -0.01745 0.01968 -3.11504 -3.11381 0.03465 2.87848 -1.31187 0.76971 -0.27017 1.82266 -2.37894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000835 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.680999e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 28 28 28 32 32 32 36 36 36 40 40 40 44 44 44 48 48 48 2 3 4 6 7 5 8 6 12 18 9 10 11 13 14 15 28 16 32 17 27 17 26 36 19 20 21 40 22 44 23 25 23 24 48 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 1.0781 1.383 1.3394 1.375 1.5497 1.3493 1.4503 1.2869 1.5716 1.5798 1.088 1.0896 1.0908 1.4106 1.4121 1.3935 1.512 1.3919 1.5116 1.3898 1.0869 1.3914 1.0869 1.5057 1.4128 1.4065 1.3903 1.5111 1.3959 1.5141 1.394 1.0871 1.3881 1.0873 1.506 1.092 1.0927 1.0921 1.0927 1.0929 1.0918 1.0922 1.0948 1.0925 1.0934 1.0929 1.0917 1.0902 1.0948 1.0928 1.0919 1.0946 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 13 13 13 29 29 30 14 14 14 33 33 34 17 17 17 37 37 38 19 19 19 41 41 42 20 20 20 45 45 46 23 23 23 49 49 50 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 3 4 4 6 7 7 5 8 8 6 5 12 18 18 9 10 11 10 11 11 13 14 14 15 28 28 16 32 32 17 27 27 17 26 26 16 36 36 19 20 20 21 40 40 22 44 44 23 25 25 23 24 24 22 48 48 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 45 46 47 46 47 47 49 50 51 50 51 51 131.5464 122.8281 105.6251 106.3453 128.0095 125.6453 110.2524 129.3383 120.3823 107.8469 109.9236 121.216 116.6443 122.1239 107.6734 109.6888 110.3465 109.6623 109.5567 109.8796 121.0203 120.5741 118.3455 119.9222 122.5958 117.4678 120.0375 121.964 117.997 121.9311 118.9617 119.107 121.8092 119.0754 119.1126 117.924 121.1383 120.9291 120.3279 121.2452 118.4266 119.9585 121.4982 118.5432 120.0218 122.6675 117.2803 121.8448 119.0909 119.0604 121.8151 118.9402 119.2431 117.9091 120.6545 121.4352 112.6464 110.4738 110.4733 107.0271 107.7956 108.2521 111.9451 111.273 110.5662 107.2212 107.5427 108.1091 111.3553 110.5327 111.3261 107.5844 108.3645 107.5162 111.8708 111.1292 110.7629 106.9951 107.6323 108.2694 113.076 111.0416 110.261 106.9484 107.857 107.4186 111.3791 110.7238 111.1779 107.7771 108.2528 107.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 3 3 12 12 7 7 14 14 7 7 13 13 12 12 28 28 12 12 12 15 15 15 12 12 32 32 12 12 12 16 16 16 13 13 27 27 14 14 26 26 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 40 40 18 18 18 21 21 21 18 18 44 44 18 18 18 22 22 22 19 19 25 25 20 20 24 24 21 21 21 22 22 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 28 28 28 28 28 28 16 16 16 16 32 32 32 32 32 32 17 17 17 17 17 17 17 17 36 36 36 36 36 36 19 19 19 19 20 20 20 20 21 21 21 21 40 40 40 40 40 40 22 22 22 22 44 44 44 44 44 44 23 23 23 23 23 23 23 23 48 48 48 48 48 6 7 6 7 5 8 5 8 5 5 12 18 12 18 6 6 9 10 11 9 10 11 3 13 14 13 14 19 20 19 20 15 28 15 28 16 32 16 32 17 27 17 27 29 30 31 29 30 31 17 26 17 26 33 34 35 33 34 35 16 36 16 36 15 36 15 36 37 38 39 37 38 39 21 40 21 40 22 44 22 44 23 25 23 25 41 42 43 41 42 43 23 24 23 24 45 46 47 45 46 47 22 48 22 48 21 48 21 48 49 50 51 49 50 -179.8695 0.1587 0.3858 -179.586 179.4645 1.3834 -0.7629 -178.844 0.1347 -179.8926 161.4834 -17.0997 -18.4833 162.9335 0.8674 179.1471 -167.065 -47.7844 73.4064 15.0219 134.3025 -104.5067 -0.6011 -52.4116 130.4551 126.0931 -51.0402 122.0416 -58.1324 -56.5276 123.2983 -176.9186 1.6762 0.277 178.8718 178.4563 -1.9995 1.2477 -179.2081 -1.5577 178.5738 179.7766 -0.0919 -37.0935 82.5401 -157.7074 141.5339 -98.8325 20.92 -1.5823 179.0401 178.8557 -0.522 -51.7761 68.1841 -171.6608 127.777 -112.2627 7.8924 1.2493 -177.6922 -178.8824 2.1761 0.3324 179.2762 179.7099 -1.3463 -26.77 92.7568 -147.8211 154.3203 -86.153 33.2691 -178.7492 1.1469 1.4201 -178.6839 179.9489 -2.1112 -0.2219 177.718 -1.3923 179.3311 178.7086 -0.568 -53.5007 66.023 -173.5835 126.3967 -114.0796 6.314 -1.074 178.4632 -179.1228 0.4144 -19.1997 101.0253 -140.0344 158.7934 -80.9816 37.9587 0.1147 179.7255 179.3916 -0.9977 1.1267 -178.4808 -178.4091 1.9833 164.9493 -75.1387 44.1264 -15.4538 104.4582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.2459371 0.1924038 0.1294674 1 -1004.93873614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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. CalDSu exits because no D1Ps are significant. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 5.65D-14 1.00D-09 XBig12= 1.49D+02 3.92D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 5.65D-14 1.00D-09 XBig12= 1.70D+01 7.31D-01. 153 vectors produced by pass 2 Test12= 5.65D-14 1.00D-09 XBig12= 4.47D-01 1.27D-01. 153 vectors produced by pass 3 Test12= 5.65D-14 1.00D-09 XBig12= 4.85D-03 7.63D-03. 153 vectors produced by pass 4 Test12= 5.65D-14 1.00D-09 XBig12= 4.58D-05 7.36D-04. 153 vectors produced by pass 5 Test12= 5.65D-14 1.00D-09 XBig12= 3.20D-07 4.08D-05. 151 vectors produced by pass 6 Test12= 5.65D-14 1.00D-09 XBig12= 2.17D-09 2.46D-06. 68 vectors produced by pass 7 Test12= 5.65D-14 1.00D-09 XBig12= 1.28D-11 2.04D-07. 3 vectors produced by pass 8 Test12= 5.65D-14 1.00D-09 XBig12= 8.12D-14 2.00D-08. 3 vectors produced by pass 9 Test12= 5.65D-14 1.00D-09 XBig12= 5.17D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1143 with 156 vectors. Isotropic polarizability for W= 0.000000 323.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 85 86 87 88 89 90 91 92 93 94 O O O O O V V V V V -0.348441 -0.314011 -0.308833 -0.307080 -0.301909 -0.000638 0.035323 0.043280 0.045100 0.047879 1.371533 1.156216 1.193833 1.192072 1.228898 1.147312 0.146268 0.145405 0.365759 0.301064 1.000525424918D+03 PT860163.800S 2021-03-23T16:12:31.000 -10.29689 -10.29590 -10.29506 -10.29153 -10.29149 -10.29128 -10.29007 -10.27845 -10.27726 -10.27617 -10.27555 -10.27398 -10.27234 -10.27001 -10.26972 -10.26884 -10.26766 -10.26622 -10.26133 -6.84989 -1.21477 -1.02960 -0.96483 -0.95784 -0.91230 -0.88347 -0.88220 -0.87585 -0.87461 -0.84303 -0.79874 -0.79307 -0.78306 -0.77554 -0.76992 -0.76829 -0.73188 -0.69336 -0.67253 -0.66453 -0.65899 -0.65593 -0.63305 -0.59649 -0.59538 -0.57483 -0.56753 -0.56468 -0.54533 -0.53065 -0.52029 -0.51710 -0.51483 -0.51209 -0.51076 -0.50412 -0.50127 -0.50027 -0.49615 -0.48949 -0.48617 -0.48243 -0.48147 -0.47708 -0.47593 -0.47248 -0.46326 -0.45245 -0.44615 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6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 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 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 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 20 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 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 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 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 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 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 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 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 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 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 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 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 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 47 H 1S 2S 3S 4S 5PX 5PY 5PZ 48 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 49 H 1S 2S 3S 4S 5PX 5PY 5PZ 50 H 1S 2S 3S 4S 5PX 5PY 5PZ 51 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C H C N N N B C H H H C C C C C C C C C C C C H H H H C H H H C H H H C H H H C H H H C H H H C H H H -0.862323 0.296443 -0.831484 0.338503 0.221936 -0.061761 -0.749106 -0.348399 0.212797 0.196208 0.202498 0.343713 0.120083 0.272555 -0.153105 -0.382160 0.084070 0.208136 0.230660 0.184491 -0.418590 -0.432182 0.168996 0.213940 0.198135 0.202743 0.204144 -0.496238 0.113673 0.243066 0.183096 -0.470339 0.184221 0.226907 0.182713 -0.548239 0.163551 0.208610 0.164722 -0.501342 0.202998 0.225225 0.189956 -0.566984 0.164251 0.218480 0.207410 -0.498649 0.165180 0.205456 0.171335 -0.00000 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 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|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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|20 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|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 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|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 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|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 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|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 H 1S|2S|3S|4S|5PX|5PY|5PZ|51 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88455 0.18861 0.23293 0.21863 0.76207 0.45960 0.52139 0.48975 0.45146 0.27716 0.19254 0.18198 0.50133 0.08994 0.13585 0.09337 0.01521 0.01284 0.02481 0.01365 0.01025 0.26866 0.47502 0.00971 -0.07529 0.00580 0.00663 0.01304 1.10445 0.88458 0.19808 0.23012 0.20724 0.75629 0.48557 0.52748 0.49028 0.49000 0.35270 0.22728 0.14910 -0.01482 0.10344 0.35131 0.21435 0.02033 0.01534 0.01777 0.01087 0.00973 1.09539 0.89594 0.28029 0.25572 0.25397 0.86761 0.63443 0.59396 0.58815 0.62040 0.47729 0.33358 0.30200 -0.32015 -0.09284 -0.07227 -0.10343 0.01197 0.00876 0.01494 0.00785 0.00793 1.09596 0.89538 0.24340 0.21660 0.27205 0.93486 0.55646 0.51575 0.61410 0.81200 0.38211 0.16773 0.30172 -0.43262 0.04152 0.03223 0.06956 0.01022 0.00835 0.02029 0.00951 0.01089 1.09581 0.89542 0.21241 0.27162 0.26366 0.91447 0.50043 0.60702 0.59707 0.80766 0.35062 0.32264 0.31398 -0.01967 -0.05765 -0.03782 -0.02427 0.01201 0.00583 0.00972 0.01014 0.01067 1.13277 0.85350 0.09837 0.21096 0.15177 0.66874 0.22116 0.43369 0.32585 0.49807 0.10079 0.08411 0.03151 0.47435 0.18105 0.21478 -0.04760 0.01918 0.01508 0.03475 0.02394 0.02229 1.10433 0.88493 0.22119 0.18533 0.23348 0.73915 0.52777 0.46376 0.55047 0.48594 0.31398 0.16124 0.34581 0.06419 0.01861 -0.01302 0.00265 0.01101 0.01100 0.00544 0.01201 0.01914 0.26988 0.46710 0.02829 -0.00001 0.00794 0.00320 0.01081 0.27099 0.47869 0.03677 -0.00463 0.00766 0.00386 0.01045 0.27128 0.47530 0.03193 -0.00279 0.00846 0.00799 0.00533 1.10440 0.88466 0.22664 0.23296 0.17607 0.74380 0.51725 0.54237 0.44573 0.50971 0.16989 0.20955 0.37768 -0.27868 -0.15317 -0.13106 0.02498 0.00413 0.00983 0.00540 0.01735 0.01681 1.10452 0.88470 0.22659 0.23319 0.16480 0.75884 0.52506 0.52860 0.42081 0.41530 0.20438 0.21061 0.33845 0.08857 -0.15176 -0.09720 -0.04968 0.00497 0.01075 0.01154 0.02417 0.02270 1.10451 0.88474 0.22627 0.23146 0.16726 0.75852 0.52446 0.52470 0.42570 0.41736 0.21060 0.20169 0.34005 -0.24444 -0.11902 0.01893 -0.01948 0.00542 0.01052 0.01126 0.02421 0.02271 1.10437 0.88464 0.23001 0.23337 0.17943 0.75222 0.51654 0.52135 0.45177 0.45369 0.23817 0.17158 0.37714 -0.21344 0.10205 0.03087 0.06268 0.00452 0.00586 0.00835 0.01738 0.02057 1.10437 0.88464 0.23011 0.23251 0.18018 0.75205 0.51668 0.51983 0.45307 0.45544 0.23213 0.17124 0.37812 -0.02672 0.13598 0.08523 0.02061 0.00466 0.00592 0.00825 0.01708 0.02080 1.10446 0.88477 0.24291 0.22220 0.16571 0.76089 0.54156 0.51815 0.42529 0.40125 0.19830 0.21973 0.34037 -0.13818 -0.28673 0.23675 0.00383 0.00533 0.01292 0.00984 0.02331 0.02325 1.10441 0.88464 0.20259 0.20050 0.23268 0.74380 0.48622 0.47700 0.53637 0.51736 0.30572 0.27696 0.19309 -0.21354 -0.03722 -0.11302 -0.05940 0.01229 0.01180 0.01317 0.00845 0.00797 1.10451 0.88474 0.19399 0.19424 0.23741 0.75789 0.47033 0.47238 0.53287 0.41273 0.28926 0.27681 0.18483 -0.21659 -0.00400 -0.02605 -0.07018 0.01933 0.01752 0.01774 0.01021 0.00934 1.10450 0.88471 0.20467 0.19683 0.22462 0.75651 0.48332 0.47089 0.52035 0.41170 0.27093 0.26621 0.23064 -0.15822 -0.05934 -0.07116 0.00433 0.01756 0.01758 0.01781 0.01213 0.00895 1.10437 0.88464 0.20727 0.20730 0.22791 0.75213 0.48762 0.48796 0.51372 0.46073 0.25560 0.27646 0.24754 0.11112 0.08537 0.04518 0.00694 0.01464 0.01138 0.01283 0.00938 0.00847 1.10437 0.88464 0.20382 0.20056 0.23825 0.75202 0.48346 0.47821 0.52757 0.45788 0.32876 0.32672 0.12693 -0.02238 0.12169 0.07505 0.08791 0.01851 0.01347 0.01292 0.00361 0.00819 1.10446 0.88477 0.19873 0.20182 0.23043 0.76006 0.47722 0.48082 0.52725 0.40187 0.27149 0.27846 0.20622 -0.15314 -0.10386 -0.16797 0.15781 0.01851 0.01765 0.01762 0.01145 0.00934 0.27295 0.49118 0.05733 -0.06010 0.01020 0.01017 0.00432 0.27292 0.49154 0.05864 -0.04597 0.00551 0.00671 0.01251 0.27309 0.49234 0.06329 -0.05626 0.01190 0.00670 0.00619 0.27314 0.49163 0.06160 -0.05527 0.01201 0.00656 0.00618 1.10425 0.88493 0.20863 0.21940 0.21937 0.73279 0.50492 0.51903 0.51935 0.48431 0.26165 0.32402 0.36509 0.05725 -0.00556 0.01844 0.03375 0.00751 0.00562 0.01212 0.00675 0.01262 0.27255 0.48137 0.09052 0.01868 0.00471 0.00907 0.00943 0.26902 0.46588 0.02072 -0.02195 0.00489 0.00729 0.01108 0.27205 0.48214 0.05668 -0.01651 0.00887 0.00821 0.00546 1.10425 0.88491 0.20878 0.21892 0.21968 0.73256 0.50480 0.51831 0.52054 0.48360 0.26337 0.33060 0.36582 -0.02637 0.02720 0.06007 0.00870 0.00998 0.00569 0.00882 0.00834 0.01178 0.27145 0.48079 0.05950 -0.01897 0.00472 0.01089 0.00739 0.26971 0.47110 0.02592 -0.01673 0.00471 0.00578 0.01260 0.27222 0.48199 0.05247 -0.01200 0.00921 0.00776 0.00563 1.10424 0.88502 0.22054 0.20829 0.21808 0.73251 0.52002 0.50866 0.51946 0.48117 0.34492 0.21123 0.35354 0.10667 0.03096 0.02124 0.03739 0.01230 0.00421 0.00732 0.00904 0.01144 0.27117 0.48364 0.05696 0.00199 0.01051 0.00640 0.00579 0.26901 0.48277 0.02585 -0.00904 0.00520 0.00480 0.01280 0.27096 0.48309 0.05640 0.00213 0.00967 0.00668 0.00635 1.10425 0.88491 0.21260 0.21425 0.22055 0.73255 0.51062 0.51538 0.51786 0.48346 0.29087 0.29817 0.36619 -0.00701 0.01824 -0.01854 0.11240 0.01097 0.00588 0.00711 0.01116 0.00947 0.27119 0.48290 0.05921 -0.03933 0.01154 0.00517 0.00632 0.26935 0.46929 0.02062 -0.00762 0.00541 0.01064 0.00708 0.27216 0.48172 0.05283 -0.01925 0.00501 0.00517 0.01241 1.10425 0.88493 0.21858 0.21675 0.21140 0.73279 0.51649 0.51456 0.50888 0.48863 0.36209 0.35322 0.24289 0.09477 0.06315 0.00959 -0.00095 0.01226 0.00571 0.01086 0.01015 0.00599 0.27269 0.47453 0.06464 0.00057 0.00579 0.00750 0.01003 0.27010 0.47874 0.02543 -0.01520 0.00652 0.01105 0.00488 0.27106 0.47698 0.04215 -0.01994 0.01263 0.00510 0.00461 1.10424 0.88502 0.21620 0.21811 0.21258 0.73235 0.51519 0.51877 0.51425 0.48237 0.31580 0.33234 0.26066 0.07361 0.02487 0.01916 0.02885 0.00658 0.01009 0.01286 0.00412 0.01064 0.27140 0.48387 0.05459 0.00227 0.01049 0.00725 0.00495 0.26929 0.48364 0.02851 -0.00969 0.00750 0.00796 0.00732 0.27044 0.48194 0.05134 0.00223 0.00565 0.00921 0.00785 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 28 32 36 40 44 48 C C N N N B C C C C C C C C C C C C C C C C C C C -0.565880 -0.831484 0.338503 0.221936 -0.061761 -0.749106 0.263103 0.343713 0.120083 0.272555 0.051039 -0.179417 0.084070 0.208136 0.230660 0.184491 -0.220455 -0.218242 0.168996 0.043597 0.123502 -0.011356 0.116837 0.023157 0.043322 -0.00000 301.320 12.469 367.337 39.524 21.344 302.029 296.945 10.963 326.597 20.120 10.825 292.855 -4.4567 0.0001 0.0003 0.0005 1.2100 4.2179 29.3409 33.4037 35.6634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2959 33.3256 35.6474 37.1264 41.4526 45.7591 47.5380 55.8585 78.5303 117.0255 126.4701 149.9716 163.0711 168.1606 173.5559 185.6627 201.5003 210.7208 221.3596 223.1224 228.4077 242.8381 246.4269 278.2079 288.6853 302.7586 335.1262 339.0558 348.6673 366.4484 401.2523 489.8251 511.4235 529.1240 534.6374 537.4075 539.5537 543.9999 553.4120 572.3078 576.8370 583.0846 605.5901 643.6989 690.4252 705.1283 742.3526 751.8728 770.0079 864.4040 867.0457 877.1124 878.5793 882.8055 909.2653 913.8902 954.2543 955.4920 980.4917 988.1475 1031.2684 1037.4642 1038.1237 1042.1433 1046.3360 1048.0853 1054.8933 1056.2820 1059.9339 1060.6889 1062.0868 1063.7610 1064.9165 1071.2455 1090.7519 1135.1685 1153.1145 1183.1202 1195.0099 1230.5742 1262.6664 1275.5996 1277.6026 1289.1033 1298.4129 1302.1522 1314.4962 1327.8124 1333.4329 1405.1746 1414.5279 1415.5560 1416.9941 1418.9290 1422.2356 1423.8568 1449.8529 1450.3318 1454.4364 1470.3264 1474.7340 1487.0415 1489.0431 1489.2438 1489.9185 1491.5335 1493.6758 1494.8330 1497.0272 1497.9074 1500.9486 1507.0015 1511.1758 1524.7518 1530.1531 1532.3008 1564.9172 1624.5993 1626.9590 1678.6101 1679.6163 3042.0449 3042.7460 3045.7465 3049.9260 3052.9926 3053.5471 3074.3895 3108.3857 3108.4001 3108.7558 3117.4055 3122.8718 3126.3356 3130.0422 3130.6204 3130.9195 3131.6449 3131.7824 3143.1215 3157.1236 3161.8189 3164.0101 3165.3431 3166.1789 3185.7979 3285.3786 3.3662 2.1462 1.6317 2.6312 2.5171 1.0290 1.2662 3.2435 4.7826 2.3849 3.2720 1.7295 1.8773 2.8817 2.4342 2.1436 2.4475 3.1043 1.6076 2.9062 4.0561 1.2010 1.4630 3.2784 2.5139 3.3949 3.3529 3.1513 2.8768 4.2457 3.5062 2.9299 2.8002 4.5619 4.5108 3.0354 3.5164 4.8852 4.0445 3.5130 3.9233 4.1230 3.8930 4.1567 5.1451 4.3243 5.3105 3.6794 4.5854 2.8441 2.9505 1.4564 1.5964 1.6268 1.3049 1.3064 2.7406 2.6991 3.1682 3.6441 3.2135 1.5832 1.5749 1.7662 1.6012 1.5962 1.6016 1.5899 1.6518 1.6006 1.5821 1.5894 1.5765 3.2305 2.1059 3.0155 1.3353 2.1403 1.9092 1.8407 2.6185 1.5276 1.6194 2.9932 5.9763 6.1568 8.6339 4.2990 4.6146 6.6341 1.2511 1.2488 1.2314 1.2352 1.3578 1.3493 2.1559 2.0883 1.3601 1.4526 1.5674 1.0569 1.1471 1.1114 1.2340 1.0865 1.0616 1.1057 1.0877 1.1659 1.2869 1.1374 1.0890 1.7926 1.6752 2.3284 5.1994 6.9085 6.9071 6.0027 6.0654 1.0379 1.0377 1.0402 1.0368 1.0364 1.0364 1.0337 1.0994 1.0990 1.0989 1.1003 1.1005 1.1003 1.1027 1.1024 1.1030 1.1026 1.1025 1.1002 1.1058 1.0906 1.0905 1.0909 1.0910 1.1048 1.1012 0.0017 0.0014 0.0012 0.0021 0.0025 0.0013 0.0017 0.0060 0.0174 0.0192 0.0308 0.0229 0.0294 0.0480 0.0432 0.0435 0.0586 0.0812 0.0464 0.0852 0.1247 0.0417 0.0523 0.1495 0.1234 0.1833 0.2219 0.2134 0.2061 0.3359 0.3326 0.4142 0.4315 0.7525 0.7597 0.5165 0.6031 0.8518 0.7298 0.6779 0.7691 0.8259 0.8412 1.0148 1.4450 1.2668 1.7243 1.2255 1.6018 1.2521 1.3069 0.6602 0.7260 0.7470 0.6357 0.6429 1.4703 1.4519 1.7945 2.0964 2.0136 1.0040 1.0000 1.1301 1.0329 1.0330 1.0501 1.0451 1.0934 1.0610 1.0515 1.0597 1.0533 2.1842 1.4762 2.2894 1.0461 1.7651 1.6063 1.6422 2.4597 1.4645 1.5574 2.9307 5.9362 6.1508 8.7898 4.4657 4.8342 7.7178 1.4749 1.4743 1.4568 1.4652 1.6182 1.6117 2.6702 2.5881 1.6951 1.8503 2.0085 1.3769 1.4985 1.4523 1.6139 1.4241 1.3955 1.4557 1.4363 1.5412 1.7081 1.5219 1.4652 2.4555 2.3109 3.2211 7.5021 10.7430 10.7721 9.9655 10.0817 5.6588 5.6605 5.6852 5.6821 5.6915 5.6934 5.7563 6.2588 6.2563 6.2571 6.3003 6.3231 6.3363 6.3649 6.3659 6.3702 6.3713 6.3711 6.4039 6.4941 6.4240 6.4323 6.4397 6.4436 6.6065 7.0028 0.4718 1.3047 1.0213 0.4044 4.1196 0.2367 1.0240 1.0948 6.4426 0.9335 1.8122 0.6571 1.6236 2.2883 3.3446 3.0036 0.8881 2.0535 1.8774 0.6997 3.6419 1.3823 0.8951 1.7464 0.6296 0.3626 0.3162 0.7212 0.2822 0.0304 8.9430 0.6057 0.1895 6.8983 0.7426 3.5487 1.9487 0.1302 1.0316 3.0201 0.6367 0.2811 4.1515 1.3348 16.4698 1.3558 10.0773 34.7879 8.2842 72.8016 88.1244 26.3002 5.3699 4.5395 0.0759 0.0440 0.7316 0.1149 4.9787 5.8657 14.0957 4.3523 0.6212 2.5672 1.7983 4.0493 3.0619 1.4324 16.0329 9.6028 4.0995 12.1467 10.3006 4.1367 28.8547 2.5057 2.2752 45.3650 72.8866 45.4842 75.3294 21.3358 4.2108 39.0753 5.0423 4.3743 126.8035 8.4562 4.0635 18.6996 2.0313 2.8114 4.9083 1.9812 1.1592 1.3293 5.8784 2.4116 6.1368 16.6331 86.7415 12.5508 4.5383 18.7922 33.6114 11.0145 8.4693 24.0341 5.6203 46.1824 58.9642 7.9743 17.0851 1.6198 9.3809 4.4848 166.4181 30.3903 44.7110 136.5912 53.4526 49.9763 43.8082 30.7683 13.2048 59.4836 13.4391 39.2254 9.5807 23.0483 25.7290 15.9568 12.6252 14.6981 24.2519 38.8190 20.9507 12.2471 29.6605 20.5160 8.1136 34.2883 38.2588 25.8234 22.0003 1.5671 1.2171 -0.05 0.03 -0.03 -0.08 0.02 -0.02 -0.01 0.04 -0.04 -0.04 0.03 -0.04 -0.00 0.04 -0.05 0.01 0.05 -0.05 -0.02 0.04 -0.04 -0.07 0.01 -0.03 -0.06 0.01 -0.04 -0.08 -0.01 -0.03 -0.08 0.03 -0.01 0.00 0.04 -0.03 0.01 0.02 -0.01 0.01 0.04 0.01 0.02 0.01 0.06 0.02 0.02 0.08 0.03 0.00 0.12 -0.03 0.02 -0.02 -0.01 -0.04 -0.04 -0.02 0.01 0.01 0.02 -0.10 -0.03 0.01 -0.05 0.01 0.04 -0.11 -0.01 0.02 -0.05 0.03 0.03 -0.14 -0.04 0.03 0.03 0.12 0.03 -0.01 0.08 0.00 0.02 -0.07 -0.02 0.03 -0.07 0.04 0.02 -0.08 -0.00 0.03 -0.09 0.00 0.06 -0.02 -0.03 0.07 -0.03 0.02 0.07 -0.03 0.01 0.08 -0.04 0.04 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(old form). Structure from the checkpoint file: "QHBtriMePh-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this 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0|6D+1|6D-1|6D+2|6D-2|19 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|20 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|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 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|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 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|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 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|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 H 1S|2S|3S|4S|5PX|5PY|5PZ|51 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88455 0.18861 0.23293 0.21863 0.76207 0.45960 0.52139 0.48975 0.45146 0.27716 0.19254 0.18198 0.50133 0.08994 0.13585 0.09337 0.01521 0.01284 0.02481 0.01365 0.01025 0.26866 0.47502 0.00971 -0.07529 0.00580 0.00663 0.01304 1.10445 0.88458 0.19808 0.23012 0.20724 0.75629 0.48557 0.52748 0.49028 0.49000 0.35270 0.22728 0.14910 -0.01482 0.10344 0.35131 0.21435 0.02033 0.01534 0.01777 0.01087 0.00973 1.09539 0.89594 0.28029 0.25572 0.25397 0.86761 0.63443 0.59396 0.58815 0.62040 0.47729 0.33358 0.30200 -0.32015 -0.09284 -0.07227 -0.10343 0.01197 0.00876 0.01494 0.00785 0.00793 1.09596 0.89538 0.24340 0.21660 0.27205 0.93486 0.55646 0.51575 0.61410 0.81200 0.38211 0.16773 0.30172 -0.43262 0.04152 0.03223 0.06956 0.01022 0.00835 0.02029 0.00951 0.01089 1.09581 0.89542 0.21241 0.27162 0.26366 0.91447 0.50043 0.60702 0.59707 0.80766 0.35062 0.32264 0.31398 -0.01967 -0.05765 -0.03782 -0.02427 0.01201 0.00583 0.00972 0.01014 0.01067 1.13277 0.85350 0.09837 0.21096 0.15177 0.66874 0.22116 0.43369 0.32585 0.49807 0.10079 0.08411 0.03151 0.47435 0.18105 0.21478 -0.04760 0.01918 0.01508 0.03475 0.02394 0.02229 1.10433 0.88493 0.22119 0.18533 0.23348 0.73915 0.52777 0.46376 0.55047 0.48594 0.31398 0.16124 0.34581 0.06419 0.01861 -0.01302 0.00265 0.01101 0.01100 0.00544 0.01201 0.01914 0.26988 0.46710 0.02829 -0.00001 0.00794 0.00320 0.01081 0.27099 0.47869 0.03677 -0.00463 0.00766 0.00386 0.01045 0.27128 0.47530 0.03193 -0.00279 0.00846 0.00799 0.00533 1.10440 0.88466 0.22664 0.23296 0.17607 0.74380 0.51725 0.54237 0.44573 0.50971 0.16989 0.20955 0.37768 -0.27868 -0.15317 -0.13106 0.02498 0.00413 0.00983 0.00540 0.01735 0.01681 1.10452 0.88470 0.22659 0.23319 0.16480 0.75884 0.52506 0.52860 0.42081 0.41530 0.20438 0.21061 0.33845 0.08857 -0.15176 -0.09720 -0.04968 0.00497 0.01075 0.01154 0.02417 0.02270 1.10451 0.88474 0.22627 0.23146 0.16726 0.75852 0.52446 0.52470 0.42570 0.41736 0.21060 0.20169 0.34005 -0.24444 -0.11902 0.01893 -0.01948 0.00542 0.01052 0.01126 0.02421 0.02271 1.10437 0.88464 0.23001 0.23337 0.17943 0.75222 0.51654 0.52135 0.45177 0.45369 0.23817 0.17158 0.37714 -0.21344 0.10205 0.03087 0.06268 0.00452 0.00586 0.00835 0.01738 0.02057 1.10437 0.88464 0.23011 0.23251 0.18018 0.75205 0.51668 0.51983 0.45307 0.45544 0.23213 0.17124 0.37812 -0.02672 0.13598 0.08523 0.02061 0.00466 0.00592 0.00825 0.01708 0.02080 1.10446 0.88477 0.24291 0.22220 0.16571 0.76089 0.54156 0.51815 0.42529 0.40125 0.19830 0.21973 0.34037 -0.13818 -0.28673 0.23675 0.00383 0.00533 0.01292 0.00984 0.02331 0.02325 1.10441 0.88464 0.20259 0.20050 0.23268 0.74380 0.48622 0.47700 0.53637 0.51736 0.30572 0.27696 0.19309 -0.21354 -0.03722 -0.11302 -0.05940 0.01229 0.01180 0.01317 0.00845 0.00797 1.10451 0.88474 0.19399 0.19424 0.23741 0.75789 0.47033 0.47238 0.53287 0.41273 0.28926 0.27681 0.18483 -0.21659 -0.00400 -0.02605 -0.07018 0.01933 0.01752 0.01774 0.01021 0.00934 1.10450 0.88471 0.20467 0.19683 0.22462 0.75651 0.48332 0.47089 0.52035 0.41170 0.27093 0.26621 0.23064 -0.15822 -0.05934 -0.07116 0.00432 0.01756 0.01758 0.01781 0.01213 0.00895 1.10437 0.88464 0.20727 0.20730 0.22791 0.75213 0.48762 0.48796 0.51372 0.46073 0.25560 0.27646 0.24754 0.11112 0.08537 0.04518 0.00694 0.01464 0.01138 0.01283 0.00938 0.00847 1.10437 0.88464 0.20382 0.20056 0.23825 0.75202 0.48346 0.47821 0.52757 0.45788 0.32876 0.32672 0.12693 -0.02238 0.12169 0.07505 0.08791 0.01851 0.01347 0.01292 0.00361 0.00819 1.10446 0.88477 0.19873 0.20182 0.23043 0.76006 0.47722 0.48082 0.52725 0.40187 0.27149 0.27846 0.20622 -0.15314 -0.10386 -0.16797 0.15781 0.01851 0.01765 0.01762 0.01145 0.00934 0.27295 0.49118 0.05733 -0.06010 0.01020 0.01017 0.00432 0.27292 0.49154 0.05864 -0.04597 0.00551 0.00671 0.01251 0.27309 0.49234 0.06329 -0.05626 0.01190 0.00670 0.00619 0.27314 0.49163 0.06160 -0.05527 0.01201 0.00656 0.00618 1.10425 0.88493 0.20863 0.21940 0.21937 0.73279 0.50492 0.51903 0.51935 0.48431 0.26165 0.32402 0.36509 0.05725 -0.00556 0.01844 0.03375 0.00751 0.00562 0.01212 0.00675 0.01262 0.27255 0.48137 0.09052 0.01868 0.00471 0.00907 0.00943 0.26902 0.46588 0.02072 -0.02195 0.00489 0.00729 0.01108 0.27205 0.48214 0.05668 -0.01651 0.00887 0.00821 0.00546 1.10425 0.88491 0.20878 0.21892 0.21968 0.73256 0.50480 0.51831 0.52054 0.48360 0.26337 0.33060 0.36582 -0.02637 0.02720 0.06007 0.00870 0.00998 0.00569 0.00882 0.00834 0.01178 0.27145 0.48079 0.05950 -0.01897 0.00472 0.01089 0.00739 0.26971 0.47110 0.02592 -0.01673 0.00471 0.00578 0.01260 0.27222 0.48199 0.05247 -0.01200 0.00921 0.00776 0.00563 1.10424 0.88502 0.22054 0.20829 0.21808 0.73251 0.52002 0.50866 0.51946 0.48117 0.34492 0.21123 0.35354 0.10667 0.03096 0.02124 0.03739 0.01230 0.00421 0.00732 0.00904 0.01144 0.27117 0.48364 0.05696 0.00199 0.01051 0.00640 0.00579 0.26901 0.48277 0.02585 -0.00904 0.00520 0.00480 0.01280 0.27096 0.48309 0.05640 0.00213 0.00967 0.00668 0.00635 1.10425 0.88491 0.21260 0.21425 0.22055 0.73255 0.51062 0.51538 0.51786 0.48346 0.29087 0.29817 0.36619 -0.00701 0.01824 -0.01854 0.11240 0.01097 0.00588 0.00711 0.01116 0.00947 0.27119 0.48290 0.05921 -0.03933 0.01154 0.00517 0.00632 0.26935 0.46929 0.02062 -0.00762 0.00541 0.01064 0.00708 0.27216 0.48172 0.05283 -0.01925 0.00501 0.00517 0.01241 1.10425 0.88493 0.21858 0.21675 0.21140 0.73279 0.51649 0.51456 0.50888 0.48863 0.36209 0.35322 0.24289 0.09477 0.06315 0.00959 -0.00095 0.01226 0.00571 0.01086 0.01015 0.00599 0.27269 0.47453 0.06464 0.00057 0.00579 0.00750 0.01003 0.27010 0.47874 0.02543 -0.01520 0.00652 0.01105 0.00488 0.27106 0.47698 0.04215 -0.01994 0.01263 0.00510 0.00461 1.10424 0.88502 0.21620 0.21811 0.21258 0.73235 0.51519 0.51877 0.51425 0.48237 0.31580 0.33234 0.26066 0.07361 0.02487 0.01916 0.02885 0.00658 0.01009 0.01286 0.00412 0.01064 0.27140 0.48387 0.05459 0.00227 0.01049 0.00725 0.00495 0.26929 0.48364 0.02851 -0.00969 0.00750 0.00796 0.00732 0.27044 0.48194 0.05134 0.00223 0.00565 0.00921 0.00785 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C H C N N N B C H H H C C C C C C C C C C C C H H H H C H H H C H H H C H H H C H H H C H H H C H H H -0.862323 0.296443 -0.831483 0.338504 0.221936 -0.061761 -0.749106 -0.348399 0.212797 0.196208 0.202498 0.343713 0.120083 0.272555 -0.153105 -0.382160 0.084070 0.208136 0.230660 0.184491 -0.418590 -0.432182 0.168996 0.213940 0.198135 0.202743 0.204144 -0.496238 0.113673 0.243066 0.183096 -0.470339 0.184221 0.226907 0.182713 -0.548239 0.163551 0.208610 0.164722 -0.501342 0.202998 0.225225 0.189956 -0.566984 0.164251 0.218480 0.207410 -0.498649 0.165180 0.205456 0.171335 -0.00000 alpha 85 86 87 88 89 90 91 92 93 94 O O O O O V V V V V -0.348441 -0.314011 -0.308833 -0.307080 -0.301909 -0.000638 0.035323 0.043280 0.045100 0.047879 1.371533 1.156217 1.193833 1.192072 1.228898 1.147312 0.146268 0.145405 0.365759 0.301064 1.000525425591D+03 -0.3427 4.1220 3.1953 5.2267 -143.7705 -127.5969 -147.9100 10.4977 9.5061 4.5542 -4.0114 12.1622 -8.1509 10.4977 9.5061 4.5542 -1791.2301 394.1146 -752.8646 -569.3217 166.3699 -228.4554 -598.3837 140.3816 -272.5525 25.2392 -17727.0593 -6050.3080 -6139.2593 1771.5701 -4020.2178 1490.6499 283.7937 -3921.2415 249.5754 -3917.1060 -3958.4860 -2233.8661 244.4999 -1435.4896 621.0342