Gaussian 16 GINC-IRENE4321 PENASFRA no2_quinoline AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 224.925 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,18,19,20,21,22,23/E:(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:23nC3C3C3C3C3C3HC3HHC3C3HHHN2BNNO1O1O1O1/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s18;s19;s19;/rC:-3.9887,.0452,.203;-2.6182,.0674,.0283;-1.9626,1.3368,-.0718;-2.7348,2.5257,.0199;-4.1367,2.4424,.2049;-4.7539,1.2256,.2934;-4.4969,-.9097,.2763;-2.063,3.7669,-.0814;-4.7106,3.361,.273;-5.8264,1.1616,.433;-.71,3.781,-.265;-.0325,2.5441,-.3487;-2.6323,4.6883,-.0124;-.1561,4.7079,-.348;1.0444,2.5334,-.4982;-.6158,1.3746,-.2585;-1.8866,-1.2997,-.0348;-.3245,-1.5249,-.1087;-2.7445,-2.6261,-.0064;.1358,-2.6737,-.1087;.5144,-.4562,-.1722;-2.1248,-3.8365,.0145;-3.9806,-2.5637,-.0032; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_quinoline.log nprocshared=128 mem=30GB chk=no2_quinoline.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 no2_quinoline 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 22 23 1.3817 1.4097 1.0842 1.4323 1.5518 1.4206 1.3602 1.4166 1.415 1.3672 1.0853 1.0834 1.3655 1.0852 1.4128 1.0829 1.0873 1.31 1.58 1.58 1.2376 1.36 1.36 1.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 20 21 21 22 23 23 122.2132 119.1821 118.6044 118.496 117.3006 124.2014 119.236 119.1777 121.5856 119.8119 118.1297 122.0582 120.5023 118.7992 120.6984 119.739 119.7445 120.5164 119.2805 119.419 121.3005 118.2983 121.7301 119.9716 119.4515 124.3331 116.2154 118.372 126.4131 118.8692 114.7127 120.0 120.0 120.0 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 19 19 2 2 18 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 21 20 21 22 23 22 23 -0.4113 179.097 179.7628 -0.729 0.131 -179.8391 179.9579 -0.0122 0.4155 -179.2882 -179.0561 1.2402 -174.6395 4.5036 4.838 -176.019 -0.1535 179.9651 179.5428 -0.3386 179.9601 0.2636 -0.1307 179.9808 179.7459 -0.1426 0.1543 -179.893 -179.7243 0.2284 0.1475 -179.8826 -179.9661 0.0038 0.0842 179.9833 -179.8676 0.0315 179.7887 -0.1708 -0.1123 179.9281 -0.0055 -179.9663 177.5286 -2.4714 -1.6453 178.3547 -176.3434 3.6566 2.8974 -177.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00149 0.01266 0.01379 0.01789 0.01883 0.01932 0.01995 0.02110 0.02113 0.02149 0.02168 0.02191 0.02282 0.02315 0.02371 0.02528 0.02814 0.03321 0.06023 0.07862 0.08742 0.15070 0.15800 0.15981 0.16000 0.16006 0.16027 0.16130 0.19913 0.22053 0.22327 0.23376 0.23873 0.24554 0.24865 0.25353 0.27046 0.27260 0.31061 0.35125 0.35341 0.35370 0.35377 0.35581 0.35644 0.36163 0.38018 0.38679 0.41806 0.42127 0.42952 0.43546 0.47419 0.49273 0.50218 0.52262 0.52918 0.62281 0.64178 0.72740 0.86149 0.98439 -4.17214296e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62641 2.65281 2.04980 2.71205 2.85166 2.67572 2.55760 2.67522 2.67402 2.59098 2.05076 2.04588 2.58174 2.04997 2.66923 2.04566 2.05299 2.47772 2.87805 2.89395 2.29397 2.29983 2.30016 2.30039 2.12293 2.09734 2.06289 2.07392 2.08280 2.12646 2.08208 2.06760 2.13350 2.08445 2.05703 2.14171 2.11239 2.07182 2.09898 2.09060 2.08953 2.10306 2.07860 2.08699 2.11760 2.06924 2.12289 2.09105 2.09002 2.16432 2.02885 2.06369 2.23752 2.11063 1.93501 2.05985 2.02305 2.19905 2.05362 2.03814 2.19129 0.00166 3.13844 -3.13252 0.00426 -0.00059 -3.14138 3.13373 -0.00706 -0.00124 3.14071 -3.13790 0.00405 -3.08628 0.04760 0.05035 -3.09896 -0.00020 -3.14132 3.14102 -0.00010 -3.14108 0.00088 0.00130 -3.14078 -3.14079 0.00032 -0.00027 3.14151 -3.14137 0.00040 -0.00092 3.13986 3.14116 -0.00124 -0.00013 -3.14140 3.14128 0.00000 -3.14082 0.00098 0.00046 -3.14093 -0.00134 3.14046 -1.62272 1.56903 1.52595 -1.56548 -1.45241 1.67255 1.68269 -1.47553 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00006 0.00013 -0.00019 -0.00003 0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00010 0.00001 -0.00008 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00011 0.00009 0.00012 0.00017 0.00002 0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00008 0.00004 0.00003 0.00000 0.00020 0.00024 0.00024 0.00027 -0.00000 -0.00001 -0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00006 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00010 0.00012 0.00010 -0.00012 0.00002 -0.00002 0.00001 0.00001 0.00005 0.00024 0.00004 0.00023 0.00001 0.00003 0.00002 0.00004 -0.00009 -0.00006 -0.00029 -0.00026 -0.00007 -0.00013 0.00013 0.00007 0.00007 0.00005 0.00004 0.00002 -0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00002 0.00007 0.00001 0.00002 -0.00004 0.00015 0.00015 0.00021 0.00020 0.00018 0.00021 0.00013 0.00016 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00003 -0.00007 0.00008 -0.00008 0.00001 -0.00000 0.00001 -0.00000 0.00004 0.00014 0.00006 0.00015 0.00001 0.00002 0.00000 0.00001 -0.00008 -0.00007 -0.00018 -0.00017 0.00006 0.00004 0.00016 0.00014 0.00006 0.00004 0.00005 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00004 0.00000 0.00004 0.00001 0.00001 -0.00003 0.00023 0.00019 0.00024 0.00021 0.00038 0.00045 0.00037 0.00043 2.62641 2.65281 2.04979 2.71204 2.85164 2.67572 2.55761 2.67522 2.67401 2.59097 2.05076 2.04588 2.58174 2.04997 2.66923 2.04566 2.05299 2.47772 2.87806 2.89398 2.29396 2.29983 2.30015 2.30038 2.12292 2.09735 2.06290 2.07392 2.08280 2.12645 2.08209 2.06759 2.13350 2.08444 2.05703 2.14172 2.11239 2.07182 2.09897 2.09060 2.08953 2.10305 2.07859 2.08700 2.11759 2.06925 2.12289 2.09105 2.09002 2.16432 2.02885 2.06368 2.23755 2.11066 1.93495 2.05992 2.02297 2.19906 2.05362 2.03815 2.19129 0.00171 3.13858 -3.13246 0.00441 -0.00058 -3.14136 3.13373 -0.00705 -0.00132 3.14064 -3.13808 0.00388 -3.08622 0.04764 0.05051 -3.09881 -0.00014 -3.14128 3.14107 -0.00007 -3.14111 0.00086 0.00130 -3.14079 -3.14077 0.00033 -0.00028 3.14149 -3.14141 0.00036 -0.00096 3.13982 3.14114 -0.00128 -0.00012 -3.14141 3.14129 0.00000 -3.14079 0.00098 0.00050 -3.14092 -0.00133 3.14043 -1.62249 1.56923 1.52619 -1.56527 -1.45203 1.67299 1.68306 -1.47510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000840 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.165668e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 22 23 1.3898 1.4038 1.0847 1.4352 1.509 1.4159 1.3534 1.4157 1.415 1.3711 1.0852 1.0826 1.3662 1.0848 1.4125 1.0825 1.0864 1.3112 1.523 1.5314 1.2139 1.217 1.2172 1.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 20 21 21 22 23 23 121.635 120.1688 118.1949 118.8267 119.3354 121.8373 119.2945 118.465 122.2405 119.4302 117.8591 122.7107 121.0311 118.7064 120.2625 119.7823 119.7215 120.4962 119.0948 119.5758 121.3294 118.5588 121.6329 119.8083 119.7494 124.0062 116.2444 118.2405 128.2004 120.9303 110.8681 118.0205 115.9123 125.9965 117.6637 116.7769 125.5517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 19 19 2 2 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 21 20 21 22 23 22 0.0952 179.8194 -179.48 0.2442 -0.0339 -179.9877 179.5494 -0.4043 -0.0712 179.9493 -179.7882 0.2323 -176.8308 2.7273 2.8848 -177.5571 -0.0112 -179.9843 179.9674 -0.0057 -179.9707 0.0505 0.0743 -179.9533 -179.954 0.0184 -0.0152 179.9952 -179.9874 0.0231 -0.0527 179.9007 179.9753 -0.0713 -0.0072 -179.9891 179.9821 0.0003 -179.956 0.0559 0.0262 -179.9619 -0.0765 179.935 -92.9752 89.899 87.4306 -89.6953 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this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.925 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0.14551 0.36269 0.08603 0.11438 0.08707 0.01583 0.00381 0.00457 0.00893 0.02206 0.01742 0.27162 0.48819 -0.00165 -0.06035 0.00692 0.01288 0.00510 1.10447 0.88462 0.24252 0.23186 0.16054 0.76343 0.53663 0.52883 0.41337 0.44781 0.17793 0.21025 0.32980 -0.82869 -0.08435 0.00991 0.04158 0.00435 0.01004 0.00580 0.01665 0.02274 0.27081 0.48944 0.01561 -0.01950 0.00739 0.01199 0.00510 0.27104 0.48951 0.00687 -0.04761 0.01475 0.00411 0.00592 1.10438 0.88466 0.23884 0.23262 0.17099 0.75426 0.53095 0.52756 0.43860 0.46699 0.18068 0.23700 0.36113 0.38356 0.06007 0.08437 -0.00261 0.00413 0.00795 0.00524 0.01617 0.02156 1.10455 0.88459 0.23611 0.23382 0.15853 0.76769 0.53521 0.51375 0.40816 0.46379 0.23931 0.09552 0.31224 -0.22930 0.06282 0.05103 0.02260 0.00487 0.00587 0.01632 0.03618 0.02443 0.27074 0.48929 0.01443 -0.05937 0.00691 0.01247 0.00518 0.27066 0.48890 0.00927 -0.04066 0.00703 0.01203 0.00566 0.27295 0.49051 0.01040 -0.06558 0.01474 0.00305 0.00486 1.09559 0.89552 0.25774 0.30267 0.21110 0.88577 0.58507 0.65791 0.49730 0.78763 0.27992 0.39480 0.43260 -0.14809 -0.10911 -0.16313 -0.06024 0.00376 0.00499 0.00588 0.01323 0.00759 1.13281 0.85346 0.18780 0.21278 0.05662 0.68936 0.38593 0.42717 0.14780 0.09407 -0.10053 -0.01874 0.09241 0.01644 -0.00134 -0.00538 0.02672 0.01642 0.01271 0.01598 0.05214 0.04399 1.09572 0.89575 0.27760 0.22414 0.25154 0.91317 0.63365 0.53247 0.58383 0.52009 0.29922 0.38407 0.14022 0.32907 0.18920 -0.00512 0.21039 0.04597 0.04195 0.03540 0.00847 0.00561 1.09573 0.89575 0.23623 0.26668 0.25028 0.91243 0.55498 0.61367 0.58237 0.53956 0.38186 0.31885 0.14692 0.31662 0.03445 0.12668 0.21897 0.04592 0.03669 0.03980 0.00598 0.00731 1.08469 0.90852 0.37634 0.29354 0.27628 1.03484 0.77309 0.62286 0.60205 0.91464 0.54278 0.48499 0.27005 -0.30428 -0.01378 -0.00304 -0.02855 0.00835 0.00538 0.00525 0.00071 0.00082 1.08469 0.90852 0.35239 0.29509 0.29837 1.03472 0.73103 0.62576 0.64073 0.91534 0.47569 0.48946 0.33898 -0.29011 -0.00137 -0.00499 -0.03890 0.00560 0.00704 0.00402 0.00169 0.00192 1.08469 0.90853 0.30973 0.35357 0.28249 1.03497 0.65198 0.73198 0.61315 0.91199 0.49684 0.51270 0.28753 -0.28630 -0.01110 -0.00394 -0.03373 0.00748 0.00499 0.00576 0.00107 0.00099 1.08469 0.90853 0.30697 0.34654 0.29193 1.03533 0.64743 0.72005 0.62979 0.91297 0.48639 0.49402 0.31358 -0.26434 -0.00415 -0.01262 -0.03439 0.00640 0.00501 0.00600 0.00151 0.00138 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H H C C H H H N B N N O O O O -0.133384 -0.275586 -0.980863 0.575417 -0.472342 -0.457539 0.277288 0.769941 0.219152 0.255407 -0.709095 0.051921 0.260352 0.247112 0.269080 0.161491 0.661362 -0.612427 -0.627724 0.144479 0.124328 0.134653 0.116976 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 55 56 57 58 59 60 61 62 63 64 O O O O O V V V V V -0.409788 -0.397714 -0.369896 -0.359667 -0.348339 -0.059766 -0.036476 -0.009991 0.001901 0.014185 2.559193 2.477904 1.914000 1.174190 1.310379 1.329891 2.547692 2.676962 1.441328 1.338907 8.335604761267D+02 -4.1075 9.4021 0.6375 10.2799 -73.7830 -86.6010 -104.3750 -18.2043 -3.4960 -1.0528 14.4700 1.6520 -16.1220 -18.2043 -3.4960 -1.0528 452.8498 60.5394 18.1152 189.4802 55.4421 22.5706 208.5537 -19.7646 3.6872 -6.1640 -3076.3958 -2790.2800 -306.6219 -131.4033 -29.6581 -157.3677 -6.2696 81.1251 1.2198 -1097.0494 -736.0735 -623.1307 23.3602 4.2314 48.8445 0 -836.3628321 2.717E-9 6.501E-6 10.7581231,1.2281972,-11.9863203,-13.5344291,-2.5991831,-0.7827409 C01 [X(C9H6B1N3O4)] -1.6159976 3.6990636 0.2507943 -0.000002229 -0.000003211 0.000000199 -0.000001416 -0.000010178 0.000004225 -0.000005922 0.000001398 0.000002907 0.000003895 0.000002484 -0.000002670 -0.000001948 -0.000003123 0.000000416 0.000002215 0.000002283 -0.000004982 0.000001789 0.000002738 -0.000000728 -0.000001726 -0.000001321 0.000001802 -0.000001218 -0.000000394 -0.000000849 -0.000000383 -0.000000159 -0.000000054 -0.000000026 0.000000093 0.000003858 -0.000000826 -0.000001095 -0.000000845 0.000000379 0.000000115 0.000000019 -0.000000449 0.000000586 0.000001430 0.000000267 0.000000345 0.000003339 0.000005802 -0.000000275 0.000001051 0.000003199 0.000030150 -0.000007225 0.000009047 -0.000012770 0.000019340 -0.000011257 -0.000016005 0.000004256 0.000001164 0.000003730 -0.000003231 -0.000010767 0.000001050 -0.000012252 0.000005581 0.000003738 -0.000014061 0.000004831 -0.000000181 0.000004055 224.925 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,18,19,20,21,22,23/E:(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:23nC3C3C3C3C3C3HC3HHC3C3HHHN2BNNO1O1O1O1/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s18;s19;s19;/rC:-4.0025,.0277,.2985;-2.6351,.0519,.0509;-1.9767,1.3211,-.0726;-2.734,2.5103,.0589;-4.1248,2.4251,.3091;-4.7485,1.2099,.4275;-4.5207,-.9194,.4041;-2.0542,3.7447,-.0686;-4.694,3.3438,.4071;-5.8124,1.1548,.6205;-.7095,3.7407,-.3104;-.0476,2.4981,-.4241;-2.6073,4.673,.0271;-.1488,4.6607,-.415;1.0215,2.4724,-.6155;-.6448,1.3362,-.3126;-1.8833,-1.2504,-.0743;-.3882,-1.4592,-.2758;-2.6156,-2.593,.0058;.024,-1.5713,-1.4121;.2774,-1.5519,.7388;-2.8492,-3.0442,1.1118;-2.9308,-3.1097,-1.0505; Gaussian 16 GINC-IRENE4321 PENASFRA no2_quinoline AS64L-G16RevC.02 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 0 224.925 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,18,19,20,21,22,23/E:(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:23nC3C3C3C3C3C3HC3HHC3C3HHHN2BNNO1O1O1O1/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s18;s18;s19;s19;/rC:-4.0025,.0277,.2985;-2.6351,.0519,.0509;-1.9767,1.3211,-.0726;-2.734,2.5103,.0589;-4.1248,2.4251,.3091;-4.7485,1.2099,.4275;-4.5207,-.9194,.4041;-2.0542,3.7447,-.0686;-4.694,3.3438,.4071;-5.8124,1.1548,.6205;-.7095,3.7407,-.3104;-.0476,2.4981,-.4241;-2.6073,4.673,.0271;-.1488,4.6607,-.415;1.0215,2.4724,-.6155;-.6448,1.3362,-.3126;-1.8833,-1.2504,-.0743;-.3882,-1.4592,-.2758;-2.6156,-2.593,.0058;.024,-1.5713,-1.4121;.2774,-1.5519,.7388;-2.8492,-3.0442,1.1118;-2.9308,-3.1097,-1.0505; no2_quinoline 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 22 23 1.3898 1.4038 1.0847 1.4352 1.509 1.4159 1.3534 1.4157 1.415 1.3711 1.0852 1.0826 1.3662 1.0848 1.4125 1.0825 1.0864 1.3112 1.523 1.5314 1.2139 1.217 1.2172 1.2173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 20 21 21 22 23 23 121.635 120.1688 118.1949 118.8267 119.3354 121.8373 119.2945 118.465 122.2405 119.4302 117.8591 122.7107 121.0311 118.7064 120.2625 119.7823 119.7215 120.4962 119.0948 119.5758 121.3294 118.5588 121.6329 119.8083 119.7494 124.0062 116.2444 118.2405 128.2004 120.9303 110.8681 118.0205 115.9123 125.9965 117.6637 116.7769 125.5517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 19 19 2 2 18 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 21 20 21 22 23 22 23 0.0952 179.8194 -179.48 0.2442 -0.0339 -179.9877 179.5494 -0.4043 -0.0712 179.9493 -179.7882 0.2323 -176.8308 2.7273 2.8848 -177.5571 -0.0112 -179.9843 179.9674 -0.0057 -179.9707 0.0505 0.0743 -179.9533 -179.954 0.0184 -0.0152 179.9952 -179.9874 0.0231 -0.0527 179.9007 179.9753 -0.0713 -0.0072 -179.9891 179.9821 0.0003 -179.956 0.0559 0.0262 -179.9619 -0.0765 179.935 -92.9752 89.899 87.4306 -89.6953 -83.217 95.8298 96.4113 -84.5419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00150 0.00205 0.00971 0.01230 0.01455 0.01627 0.01785 0.01867 0.01938 0.02181 0.02299 0.02398 0.02557 0.02736 0.02830 0.02954 0.02992 0.03196 0.03971 0.05932 0.07686 0.08759 0.10988 0.11423 0.12033 0.12235 0.12584 0.12834 0.13364 0.15372 0.18687 0.18695 0.19915 0.20375 0.21037 0.21715 0.22979 0.24502 0.26021 0.28332 0.29608 0.31007 0.32531 0.34295 0.35591 0.36018 0.36118 0.36264 0.36606 0.36639 0.39910 0.40975 0.41913 0.44500 0.47271 0.48241 0.50914 0.53935 0.58103 0.61667 0.63342 0.83315 0.84358 Angle between quadratic step and forces= 69.99 degrees. 1 2 0.00020819 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62641 2.65281 2.04980 2.71205 2.85166 2.67572 2.55760 2.67522 2.67402 2.59098 2.05076 2.04588 2.58174 2.04997 2.66923 2.04566 2.05299 2.47772 2.87805 2.89395 2.29397 2.29983 2.30016 2.30039 2.12293 2.09734 2.06289 2.07392 2.08280 2.12646 2.08208 2.06760 2.13350 2.08445 2.05703 2.14171 2.11239 2.07182 2.09898 2.09060 2.08953 2.10306 2.07860 2.08699 2.11760 2.06924 2.12289 2.09105 2.09002 2.16432 2.02885 2.06369 2.23752 2.11063 1.93501 2.05985 2.02305 2.19905 2.05362 2.03814 2.19129 0.00166 3.13844 -3.13252 0.00426 -0.00059 -3.14138 3.13373 -0.00706 -0.00124 3.14071 -3.13790 0.00405 -3.08628 0.04760 0.05035 -3.09896 -0.00020 -3.14132 3.14102 -0.00010 -3.14108 0.00088 0.00130 -3.14078 -3.14079 0.00032 -0.00027 3.14151 -3.14137 0.00040 -0.00092 3.13986 3.14116 -0.00124 -0.00013 -3.14140 3.14128 0.00000 -3.14082 0.00098 0.00046 -3.14093 -0.00134 3.14046 -1.62272 1.56903 1.52595 -1.56548 -1.45241 1.67255 1.68269 -1.47553 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00007 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00008 0.00003 -0.00011 0.00003 -0.00003 0.00001 -0.00003 0.00003 -0.00000 0.00007 0.00025 0.00007 0.00025 0.00003 0.00004 0.00003 0.00003 -0.00013 -0.00012 -0.00032 -0.00030 0.00005 0.00001 0.00023 0.00020 0.00010 0.00007 0.00008 0.00005 -0.00005 -0.00004 -0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00004 -0.00006 -0.00007 -0.00006 -0.00007 -0.00005 -0.00006 -0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00006 0.00004 -0.00000 -0.00002 0.00021 0.00019 0.00024 0.00022 0.00024 0.00034 0.00021 0.00031 -0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00007 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00008 0.00003 -0.00011 0.00003 -0.00003 0.00001 -0.00003 0.00003 -0.00000 0.00007 0.00025 0.00007 0.00025 0.00003 0.00004 0.00003 0.00003 -0.00013 -0.00012 -0.00032 -0.00030 0.00005 0.00001 0.00023 0.00020 0.00010 0.00007 0.00008 0.00005 -0.00005 -0.00004 -0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00004 -0.00006 -0.00007 -0.00006 -0.00007 -0.00005 -0.00006 -0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00006 0.00004 -0.00000 -0.00002 0.00021 0.00019 0.00024 0.00022 0.00024 0.00034 0.00021 0.00031 2.62641 2.65281 2.04979 2.71205 2.85162 2.67572 2.55761 2.67522 2.67401 2.59097 2.05076 2.04588 2.58174 2.04997 2.66923 2.04566 2.05299 2.47772 2.87805 2.89402 2.29397 2.29981 2.30014 2.30038 2.12292 2.09734 2.06290 2.07392 2.08283 2.12642 2.08209 2.06759 2.13350 2.08444 2.05703 2.14172 2.11239 2.07182 2.09897 2.09061 2.08953 2.10305 2.07859 2.08700 2.11759 2.06924 2.12289 2.09105 2.09002 2.16432 2.02885 2.06368 2.23760 2.11067 1.93490 2.05987 2.02302 2.19906 2.05359 2.03817 2.19129 0.00173 3.13869 -3.13245 0.00451 -0.00056 -3.14134 3.13376 -0.00702 -0.00138 3.14059 -3.13821 0.00375 -3.08623 0.04761 0.05058 -3.09876 -0.00009 -3.14125 3.14111 -0.00005 -3.14114 0.00084 0.00129 -3.14080 -3.14076 0.00034 -0.00030 3.14147 -3.14144 0.00033 -0.00098 3.13979 3.14111 -0.00130 -0.00013 -3.14142 3.14128 -0.00001 -3.14078 0.00100 0.00052 -3.14089 -0.00134 3.14044 -1.62252 1.56922 1.52619 -1.56526 -1.45217 1.67288 1.68290 -1.47523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000834 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.392430e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 18 18 19 19 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 22 23 1.3898 1.4038 1.0847 1.4352 1.509 1.4159 1.3534 1.4157 1.415 1.3711 1.0852 1.0826 1.3662 1.0848 1.4125 1.0825 1.0864 1.3112 1.523 1.5314 1.2139 1.217 1.2172 1.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 17 17 20 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 18 18 18 19 19 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 20 21 21 22 23 23 121.635 120.1688 118.1949 118.8267 119.3354 121.8373 119.2945 118.465 122.2405 119.4302 117.8591 122.7107 121.0311 118.7064 120.2625 119.7823 119.7215 120.4962 119.0948 119.5758 121.3294 118.5588 121.6329 119.8083 119.7494 124.0062 116.2444 118.2405 128.2004 120.9303 110.8681 118.0205 115.9123 125.9965 117.6637 116.7769 125.5517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 19 19 2 2 18 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 20 21 20 21 22 23 22 0.0952 179.8194 -179.48 0.2442 -0.0339 -179.9877 179.5494 -0.4043 -0.0712 179.9493 -179.7882 0.2323 -176.8308 2.7273 2.8848 -177.5571 -0.0112 -179.9843 179.9674 -0.0057 -179.9707 0.0505 0.0743 -179.9533 -179.954 0.0184 -0.0152 179.9952 -179.9874 0.0231 -0.0527 179.9007 179.9753 -0.0713 -0.0072 -179.9891 179.9821 0.0003 -179.956 0.0559 0.0262 -179.9619 -0.0765 179.935 -92.9752 89.899 87.4306 -89.6953 -83.217 95.8298 96.4113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.389837 0.000000 2.432034 1.435155 0.000000 2.798149 2.460310 1.415932 0.000000 2.400543 2.813819 2.445164 1.415664 0.000000 1.403805 2.439058 2.818805 2.425935 1.371086 0.000000 1.084706 2.150229 3.423320 3.882492 3.369171 2.141527 0.000000 4.212721 3.740090 2.424812 1.415029 2.484243 3.732440 5.297245 0.000000 3.389213 3.899019 3.421299 2.158154 1.085215 2.134779 4.266750 2.712126 0.000000 2.156328 3.411125 3.901386 3.410131 2.135079 1.082632 2.453110 4.615899 2.467413 0.000000 5.000098 4.176775 2.741626 2.397679 3.711936 4.823180 6.062319 1.366196 4.067934 5.795893 0.000000 4.718761 3.592329 2.286967 2.729523 4.143240 4.948096 5.689796 2.388870 4.795327 6.010706 1.412494 0.000000 4.857864 4.621165 3.412097 2.166652 2.726752 4.091241 5.922624 1.084796 2.503042 4.796036 2.141138 3.389046 0.000000 6.068406 5.257374 3.822481 3.395970 4.618560 5.811721 7.135976 2.142349 4.803030 6.740937 1.082517 2.164985 2.498002 0.000000 5.661517 4.435496 3.257171 3.815775 5.228901 5.997920 6.577188 3.373079 5.871287 7.068647 2.167552 1.086396 4.292286 2.489693 0.000000 3.655147 2.396451 1.353424 2.425133 3.699001 4.171861 4.541355 2.801207 4.576532 5.254311 2.405378 1.311153 3.885978 3.362876 2.039399 0.000000 2.502770 1.509031 2.573264 3.858016 4.322146 3.809798 2.700813 4.998064 5.407338 4.658982 5.132730 4.188529 5.968347 6.169797 4.752889 2.877734 0.000000 3.950235 2.727498 3.208586 4.622961 5.421475 5.160560 4.222716 5.468031 6.486597 6.087604 5.209974 3.974744 6.528403 6.126212 4.190476 2.807427 1.522999 0.000000 2.979433 2.645379 3.966700 5.104880 5.248864 4.380474 2.566844 6.362939 6.302887 4.964185 6.621846 5.718311 7.265978 7.673253 6.266799 4.407289 1.531412 2.515231 0.000000 4.657853 3.441833 3.763397 5.140965 6.012161 5.822001 4.937349 5.863760 7.051762 6.754733 5.474430 4.188289 6.927184 6.313662 4.240430 3.179596 2.351637 1.213917 3.165717 0.000000 4.583314 3.395346 3.740779 5.102139 5.948122 5.743180 4.851142 5.843119 6.985192 6.665278 5.485128 4.226168 6.897595 6.333212 4.310755 3.208903 2.328222 1.217019 3.160865 2.165946 0.000000 3.380546 3.279856 4.606545 5.654535 5.673131 4.708776 2.794521 6.936474 6.686310 5.162705 7.255069 6.397304 7.796773 8.305998 6.956930 5.106522 2.357463 3.239537 1.217191 4.098173 3.484534 0.000000 3.579283 3.360971 4.636645 5.731737 5.823031 4.913934 3.072600 6.979590 6.846974 5.411257 7.239405 6.336592 7.863518 8.277808 6.853384 5.053301 2.346655 3.128705 1.217312 3.350778 3.990065 2.164817 0.000000 0.7886570 0.3952315 0.2855095 1 -836.362832070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.90D-14 1.39D-09 XBig12= 1.07D+02 5.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.90D-14 1.39D-09 XBig12= 2.75D+01 1.11D+00. 69 vectors produced by pass 2 Test12= 2.90D-14 1.39D-09 XBig12= 8.90D-01 3.19D-01. 69 vectors produced by pass 3 Test12= 2.90D-14 1.39D-09 XBig12= 1.49D-02 2.72D-02. 69 vectors produced by pass 4 Test12= 2.90D-14 1.39D-09 XBig12= 2.16D-04 3.34D-03. 69 vectors produced by pass 5 Test12= 2.90D-14 1.39D-09 XBig12= 2.30D-06 2.85D-04. 69 vectors produced by pass 6 Test12= 2.90D-14 1.39D-09 XBig12= 2.27D-08 1.88D-05. 54 vectors produced by pass 7 Test12= 2.90D-14 1.39D-09 XBig12= 1.75D-10 1.21D-06. 8 vectors produced by pass 8 Test12= 2.90D-14 1.39D-09 XBig12= 1.13D-12 8.89D-08. 3 vectors produced by pass 9 Test12= 2.90D-14 1.39D-09 XBig12= 7.38D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 548 with 72 vectors. Isotropic polarizability for W= 0.000000 183.14 Bohr**3. 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3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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|20 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10453 0.88459 0.23748 0.23804 0.15303 0.76819 0.53247 0.53675 0.39597 0.44937 0.18238 0.25504 0.31631 -0.13201 0.08146 0.06896 -0.00039 0.00439 0.01036 0.00624 0.01834 0.02189 1.10432 0.88480 0.23393 0.22980 0.17880 0.74712 0.53485 0.53946 0.46175 0.44162 0.19100 0.19410 0.40404 -0.03905 -0.04886 0.21617 -0.05225 0.00406 0.00796 0.00514 0.01694 0.01989 1.10452 0.88471 0.22384 0.23621 0.16638 0.76661 0.51267 0.54205 0.43543 0.40801 0.04349 0.22023 0.31286 0.47381 0.22731 0.20070 0.12120 0.00625 0.01576 0.01154 0.02936 0.03794 1.10435 0.88482 0.23286 0.23518 0.17398 0.75766 0.53116 0.53576 0.45459 0.38998 0.19032 0.18393 0.36427 -0.35285 -0.15225 -0.07288 -0.10702 0.00481 0.00962 0.00961 0.02211 0.02457 1.10450 0.88459 0.23235 0.24267 0.15723 0.76641 0.52969 0.53818 0.40555 0.45201 0.17155 0.22917 0.32265 0.25949 -0.09079 0.18058 0.02716 0.00423 0.00868 0.00735 0.01886 0.02024 1.10437 0.88470 0.23261 0.23777 0.17167 0.75437 0.52589 0.53047 0.44078 0.45141 0.25519 0.14551 0.36269 0.08603 0.11438 0.08707 0.01583 0.00381 0.00457 0.00893 0.02206 0.01742 0.27162 0.48819 -0.00165 -0.06035 0.00692 0.01288 0.00510 1.10447 0.88462 0.24252 0.23186 0.16054 0.76343 0.53663 0.52883 0.41337 0.44781 0.17793 0.21025 0.32980 -0.82869 -0.08435 0.00991 0.04158 0.00435 0.01004 0.00580 0.01665 0.02274 0.27081 0.48944 0.01561 -0.01950 0.00739 0.01199 0.00510 0.27104 0.48951 0.00687 -0.04761 0.01475 0.00411 0.00592 1.10438 0.88466 0.23884 0.23262 0.17099 0.75426 0.53095 0.52756 0.43860 0.46699 0.18068 0.23700 0.36113 0.38356 0.06007 0.08437 -0.00261 0.00413 0.00795 0.00524 0.01617 0.02156 1.10455 0.88459 0.23611 0.23382 0.15853 0.76769 0.53521 0.51375 0.40816 0.46379 0.23931 0.09552 0.31224 -0.22930 0.06282 0.05103 0.02260 0.00487 0.00587 0.01632 0.03618 0.02443 0.27074 0.48929 0.01443 -0.05937 0.00691 0.01247 0.00518 0.27066 0.48890 0.00927 -0.04066 0.00703 0.01203 0.00566 0.27295 0.49051 0.01040 -0.06558 0.01474 0.00305 0.00486 1.09559 0.89552 0.25774 0.30267 0.21110 0.88577 0.58507 0.65791 0.49730 0.78763 0.27992 0.39480 0.43260 -0.14809 -0.10911 -0.16313 -0.06024 0.00376 0.00499 0.00588 0.01323 0.00759 1.13281 0.85346 0.18780 0.21278 0.05662 0.68936 0.38593 0.42717 0.14780 0.09407 -0.10053 -0.01874 0.09241 0.01644 -0.00134 -0.00538 0.02672 0.01642 0.01271 0.01598 0.05214 0.04399 1.09572 0.89575 0.27760 0.22414 0.25154 0.91317 0.63365 0.53247 0.58383 0.52009 0.29922 0.38407 0.14022 0.32907 0.18920 -0.00512 0.21039 0.04597 0.04195 0.03540 0.00847 0.00561 1.09573 0.89575 0.23623 0.26668 0.25028 0.91243 0.55498 0.61367 0.58237 0.53956 0.38186 0.31885 0.14692 0.31662 0.03445 0.12668 0.21897 0.04592 0.03669 0.03980 0.00598 0.00731 1.08469 0.90852 0.37634 0.29354 0.27628 1.03484 0.77309 0.62286 0.60205 0.91464 0.54278 0.48499 0.27005 -0.30428 -0.01378 -0.00304 -0.02855 0.00835 0.00538 0.00525 0.00071 0.00082 1.08469 0.90852 0.35239 0.29509 0.29837 1.03472 0.73103 0.62576 0.64073 0.91534 0.47569 0.48946 0.33898 -0.29011 -0.00137 -0.00499 -0.03890 0.00560 0.00704 0.00402 0.00169 0.00192 1.08469 0.90853 0.30973 0.35357 0.28249 1.03497 0.65198 0.73198 0.61315 0.91199 0.49684 0.51270 0.28753 -0.28630 -0.01110 -0.00394 -0.03373 0.00748 0.00499 0.00576 0.00107 0.00099 1.08469 0.90853 0.30697 0.34654 0.29193 1.03533 0.64743 0.72005 0.62979 0.91297 0.48639 0.49402 0.31358 -0.26434 -0.00415 -0.01262 -0.03439 0.00640 0.00501 0.00600 0.00151 0.00138 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H H C C H H H N B N N O O O O -0.133384 -0.275586 -0.980863 0.575417 -0.472342 -0.457539 0.277288 0.769941 0.219152 0.255407 -0.709095 0.051921 0.260352 0.247112 0.269080 0.161491 0.661362 -0.612427 -0.627724 0.144479 0.124329 0.134653 0.116976 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 19 20 21 22 23 C C C C C C C C C N B N N O O O O 0.143904 -0.275586 -0.980863 0.575417 -0.253190 -0.202131 1.030293 -0.461982 0.321001 0.161491 0.661362 -0.612427 -0.627724 0.144479 0.124329 0.134653 0.116976 0.00000 206.321 10.468 222.552 -18.196 -1.244 120.540 203.108 8.043 197.298 -14.242 -0.439 154.015 -7.7148 -4.9080 -0.0007 -0.0007 -0.0006 1.9639 18.9636 43.5055 61.0548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5547 43.4073 61.0504 95.6063 104.6460 145.6242 146.2765 158.0079 183.1401 200.0599 218.8058 304.8215 408.3647 432.0569 475.2297 505.1032 535.4875 541.8340 571.7024 598.6809 618.7331 664.9987 688.0682 764.3371 787.3912 808.4500 820.2043 833.6896 858.6633 877.7661 965.8730 972.4110 998.4894 1021.4313 1032.6388 1058.6302 1064.2298 1113.7041 1144.5885 1169.3765 1230.5874 1247.6548 1285.9955 1327.1031 1360.0990 1408.0479 1437.6396 1465.4705 1509.9713 1516.7301 1544.3564 1560.1708 1611.3738 1641.4382 1642.4321 1659.6171 1689.7137 3180.2822 3193.0419 3197.0659 3200.1216 3225.6838 3226.7741 8.4776 15.5212 7.3415 13.0791 8.9226 7.9734 12.5213 9.5644 4.9322 9.8690 4.7238 10.6392 4.3172 4.6813 3.1427 3.8979 8.1874 7.6567 12.4135 9.5743 4.2946 4.2787 8.4454 12.0959 1.3162 9.5857 2.0402 5.6647 2.3375 8.9522 7.4438 1.3958 1.3915 1.3635 1.3730 6.2015 3.1074 2.5825 2.3175 1.2558 1.4401 2.2678 1.7386 2.8926 3.1684 4.3499 2.8084 1.9379 10.9337 3.2204 6.0448 5.3904 14.6340 6.3052 14.5919 5.4002 6.7151 1.0911 1.0900 1.0911 1.0919 1.0970 1.0976 0.0017 0.0172 0.0161 0.0704 0.0576 0.0996 0.1579 0.1407 0.0975 0.2327 0.1332 0.5824 0.4242 0.5149 0.4182 0.5859 1.3832 1.3244 2.3905 2.0218 0.9687 1.1148 2.3558 4.1635 0.4808 3.6913 0.8087 2.3197 1.0154 4.0639 4.0915 0.7776 0.8174 0.8382 0.8626 4.0948 2.0736 1.8872 1.7888 1.0117 1.2849 2.0799 1.6941 3.0016 3.4533 5.0811 3.4199 2.4521 14.6877 4.3649 8.4943 7.7306 22.3876 10.0092 23.1919 8.7634 11.2962 6.5022 6.5476 6.5711 6.5881 6.7251 6.7333 0.1008 0.0090 0.1371 0.9752 0.2006 1.6236 10.1946 2.0497 5.1164 0.5834 2.5307 0.1924 0.2677 5.4092 0.4683 9.6162 22.1377 8.7638 25.7860 115.0612 3.8673 2.3660 6.6442 70.4708 5.1131 11.8531 74.8526 0.3431 27.7320 37.4496 7.0731 1.5399 0.1798 0.0393 0.6564 23.7616 20.7986 41.8969 23.5581 19.4320 41.4552 15.0912 29.0242 407.0060 54.9546 26.0823 6.0793 12.0760 61.5530 29.7676 21.8800 75.8218 26.2582 242.9098 849.5616 33.3613 71.9801 16.3249 1.6610 5.3372 2.7375 7.8287 8.6521 0.02 0.00 0.16 0.00 -0.00 0.03 -0.01 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