Gaussian 16 GINC-IRENE4536 PENASFRA me_cinnoline_hydride AS64L-G16RevC.02 12-Feb-2024 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=300 158.93139999999997 -1 1 AuxInfo=1/0/N:17,21,4,5,3,12,13,6,2,1,10,25,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:25nC3C3C3C3C3C3HHHB4N2C3C3HHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s10;s10;s17;s17;s17;s10;s21;s21;s21;s11s13;/rC:-.1455,.0851,-.7888;1.2728,.1818,-.8854;1.7053,1.4291,-1.2798;.8306,2.5192,-1.5395;-.5265,2.4054,-1.4137;-1.0589,1.1527,-1.0286;2.7715,1.597,-1.3923;1.2585,3.4696,-1.8397;-1.1923,3.2391,-1.6004;2.2216,-1.0736,-.449;-.6748,-1.1109,-.4493;-2.413,.8599,-.8603;-2.7946,-.4183,-.4878;-3.8316,-.69,-.3443;-3.1666,1.6221,-1.0224;1.6289,-2.1278,-.7759;3.6672,-1.0321,-1.1933;4.2629,-.1562,-.8964;4.2669,-1.9122,-.9308;3.5916,-1.0122,-2.2886;2.3638,-1.0404,1.1873;1.4057,-1.0753,1.7264;2.9568,-1.8922,1.5431;2.8786,-.1293,1.5227;-1.9235,-1.4101,-.2931; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_cinnoline_hydride.log nprocshared=128 mem=30GB chk=me_cinnoline_hydride.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 me_cinnoline_hydride 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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 13 13 17 17 17 21 21 21 2 6 11 3 10 4 7 5 8 6 9 12 16 17 21 25 13 15 14 25 18 19 20 22 23 24 1.4248 1.4254 1.3512 1.3778 1.6331 1.4215 1.0852 1.3677 1.0847 1.4146 1.0832 1.3956 1.2527 1.6265 1.6428 1.2935 1.385 1.084 1.0816 1.3343 1.1001 1.0969 1.0981 1.0999 1.0971 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 16 16 17 1 6 6 13 12 12 14 10 10 10 18 18 19 10 10 10 22 22 23 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 16 17 21 17 21 21 25 13 15 15 14 25 25 18 19 20 19 20 20 22 23 24 23 24 24 13 125.1423 117.8455 117.0115 113.162 120.5309 126.162 123.5964 118.5645 117.8372 122.0043 118.6676 119.3268 118.1743 122.0118 119.8138 117.899 116.3824 125.7186 107.5939 111.9931 107.5139 108.8156 108.5346 112.2332 127.8281 119.5619 120.5968 119.8408 122.1172 123.053 114.8259 112.2111 110.8564 113.3114 106.1539 106.9775 106.9131 114.3414 110.7366 111.1787 106.6959 106.5487 106.9418 116.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 11 11 2 2 11 11 2 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 16 16 16 21 21 21 2 2 2 16 16 16 17 17 17 1 6 6 15 15 12 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 12 13 13 2 2 2 2 6 6 6 6 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 13 13 13 13 25 25 3 10 3 10 5 12 5 12 25 25 4 7 4 7 16 17 21 16 17 21 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 13 14 25 14 25 11 11 -1.718 174.1654 177.9779 -6.1387 1.0451 -179.0019 -178.6531 1.3 179.1765 -1.1027 1.1661 -179.3444 -174.4414 5.0481 36.0394 155.5759 -80.6885 -148.6497 -29.1132 94.6225 0.025 179.5999 -179.468 0.1069 -0.8014 179.2727 179.6264 -0.2995 0.2867 -179.6615 -179.7857 0.2661 -0.4133 179.8472 179.5356 -0.2038 64.6898 -176.8104 -56.6009 -176.4933 -57.9935 62.216 -56.3558 62.144 -177.6465 56.8786 177.4384 -63.8213 -59.2317 61.3281 -179.9315 -179.5322 -58.9724 59.7679 -0.1423 179.897 -0.8699 -0.3615 178.8716 1.1631 -179.5525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00263 0.00876 0.01140 0.01801 0.01934 0.01964 0.02053 0.02164 0.02188 0.02214 0.02260 0.02286 0.02363 0.02511 0.02744 0.03810 0.04318 0.04952 0.05021 0.05406 0.05474 0.06041 0.12095 0.14860 0.15352 0.16000 0.16000 0.16001 0.16006 0.16014 0.16064 0.16219 0.16405 0.16501 0.17787 0.21056 0.21211 0.21529 0.22059 0.22180 0.22669 0.23585 0.24859 0.24997 0.27705 0.31970 0.33637 0.33767 0.33900 0.33978 0.34062 0.34361 0.35431 0.35514 0.35612 0.35811 0.36039 0.38837 0.41358 0.41971 0.42314 0.44769 0.46050 0.49076 0.50393 0.50846 0.56266 0.63809 -4.54456589e-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 R25 R26 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 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 2.72797 2.69535 2.58179 2.61501 3.09762 2.67261 2.05082 2.58413 2.05342 2.67297 2.05137 2.65568 2.33980 3.10872 3.11039 2.44828 2.58087 2.05167 2.04928 2.56358 2.08400 2.07751 2.08038 2.07179 2.07900 2.08364 2.12492 2.05548 2.10275 1.99977 2.15795 2.12543 2.16606 2.06787 2.04925 2.11256 2.08028 2.09034 2.06678 2.12845 2.08795 2.09626 2.03802 2.14890 1.87311 1.94921 1.91531 1.89499 1.91556 1.91500 2.11953 2.06045 2.10701 2.11572 2.13323 2.14744 2.00252 1.97553 1.92021 1.98525 1.85158 1.86463 1.85809 1.96525 1.94129 1.94703 1.87286 1.87181 1.86027 2.09818 0.00603 3.13836 3.13976 -0.01110 -0.00741 3.13168 -3.14094 -0.00184 -3.13395 -0.00011 -0.00081 -3.13842 -3.13333 0.01224 0.90525 2.98021 -1.17538 -2.24625 -0.17129 1.95630 -0.00325 -3.14138 3.13441 -0.00372 0.00199 -3.13671 3.14010 0.00139 0.00316 -3.13577 -3.14126 0.00300 0.00206 -3.13887 3.14107 0.00014 1.13464 -3.08057 -0.99794 -3.08664 -1.01866 1.06397 -0.99313 1.07484 -3.12571 1.05456 -3.12568 -1.05113 -0.99981 1.10314 -3.10550 -3.08073 -0.97778 1.09676 0.00184 -3.14145 -0.00045 -0.00053 3.14047 -0.00158 3.13946 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -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 0.00001 -0.00001 0.00001 -0.00000 0.00004 0.00002 -0.00010 0.00005 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00006 -0.00001 0.00006 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00004 0.00002 -0.00000 0.00001 0.00001 -0.00007 -0.00023 -0.00002 -0.00018 0.00006 0.00006 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00019 0.00016 -0.00006 0.00004 -0.00004 -0.00023 -0.00014 -0.00021 0.00002 -0.00002 0.00005 0.00001 -0.00003 -0.00007 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00010 0.00007 0.00010 0.00014 0.00011 0.00014 -0.00006 -0.00003 -0.00001 -0.00006 -0.00003 -0.00001 -0.00012 -0.00008 -0.00007 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00005 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00005 0.00002 -0.00000 0.00001 -0.00005 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00009 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00001 0.00003 0.00002 0.00005 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00007 0.00001 0.00003 0.00008 0.00001 0.00001 0.00006 -0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00004 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00004 0.00002 -0.00000 0.00001 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00007 0.00002 -0.00010 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00000 -0.00010 -0.00026 -0.00005 -0.00021 0.00007 0.00007 0.00002 0.00002 -0.00004 0.00001 0.00006 0.00002 0.00023 0.00018 -0.00001 0.00004 -0.00002 -0.00019 -0.00013 -0.00020 0.00000 -0.00004 0.00005 0.00001 -0.00003 -0.00006 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00005 0.00002 0.00013 0.00015 0.00011 0.00016 0.00017 0.00014 -0.00004 -0.00001 -0.00002 -0.00008 -0.00005 -0.00006 -0.00008 -0.00005 -0.00006 -0.00003 0.00002 0.00000 0.00001 -0.00000 0.00003 0.00001 2.72798 2.69536 2.58176 2.61500 3.09760 2.67263 2.05082 2.58412 2.05342 2.67298 2.05137 2.65566 2.33979 3.10873 3.11039 2.44832 2.58089 2.05167 2.04929 2.56354 2.08400 2.07751 2.08039 2.07180 2.07899 2.08364 2.12491 2.05548 2.10276 1.99978 2.15795 2.12542 2.16606 2.06788 2.04924 2.11256 2.08028 2.09034 2.06678 2.12847 2.08793 2.09626 2.03802 2.14890 1.87318 1.94923 1.91521 1.89499 1.91558 1.91499 2.11952 2.06044 2.10703 2.11572 2.13320 2.14745 2.00254 1.97556 1.92018 1.98526 1.85160 1.86463 1.85808 1.96523 1.94130 1.94700 1.87289 1.87182 1.86028 2.09818 0.00593 3.13809 3.13971 -0.01131 -0.00734 3.13175 -3.14092 -0.00183 -3.13399 -0.00010 -0.00074 -3.13841 -3.13310 0.01242 0.90524 2.98025 -1.17541 -2.24644 -0.17143 1.95610 -0.00325 -3.14142 3.13446 -0.00371 0.00196 -3.13677 3.14010 0.00138 0.00316 -3.13577 -3.14124 0.00302 0.00203 -3.13889 3.14104 0.00012 1.13467 -3.08052 -0.99792 -3.08651 -1.01852 1.06408 -0.99298 1.07501 -3.12557 1.05452 -3.12569 -1.05115 -0.99989 1.10309 -3.10556 -3.08081 -0.97783 1.09670 0.00181 -3.14143 -0.00045 -0.00052 3.14047 -0.00156 3.13947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000655 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.837494e-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 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 13 13 17 17 17 21 21 21 2 6 11 3 10 4 7 5 8 6 9 12 16 17 21 25 13 15 14 25 18 19 20 22 23 24 1.4436 1.4263 1.3662 1.3838 1.6392 1.4143 1.0852 1.3675 1.0866 1.4145 1.0855 1.4053 1.2382 1.6451 1.6459 1.2956 1.3657 1.0857 1.0844 1.3566 1.1028 1.0994 1.1009 1.0963 1.1002 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 16 16 17 1 6 6 13 12 12 14 10 10 10 18 18 19 10 10 10 22 22 23 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 16 17 21 17 21 21 25 13 15 15 14 25 25 18 19 20 19 20 20 22 23 24 23 24 24 13 121.7491 117.7704 120.4789 114.5781 123.6414 121.7783 124.1062 118.4803 117.4131 121.0405 119.1914 119.7677 118.4179 121.9514 119.6306 120.1068 116.7699 123.1231 107.3211 111.6815 109.7392 108.575 109.7536 109.7214 121.4399 118.0551 120.723 121.2219 122.225 123.039 114.736 113.1897 110.0202 113.7466 106.088 106.8356 106.4608 112.6006 111.2278 111.5567 107.3072 107.2467 106.5858 120.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 16 16 16 21 21 21 2 2 2 16 16 16 17 17 17 1 6 6 15 15 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 12 13 2 2 2 2 6 6 6 6 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 13 13 13 13 25 3 10 3 10 5 12 5 12 25 25 4 7 4 7 16 17 21 16 17 21 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 13 14 25 14 25 11 0.3453 179.8145 179.895 -0.6357 -0.4248 179.4321 -179.9625 -0.1057 -179.5623 -0.0066 -0.0462 -179.8185 -179.5264 0.7013 51.8671 170.7535 -67.3445 -128.7006 -9.8143 112.0877 -0.1863 -179.9876 179.5883 -0.213 0.1141 -179.7203 179.9142 0.0798 0.1809 -179.6665 -179.9808 0.1719 0.1179 -179.8439 179.97 0.0083 65.0099 -176.5037 -57.1777 -176.8515 -58.3651 60.9609 -56.9023 61.5841 -179.0899 60.4216 -179.0882 -60.2256 -57.2851 63.2051 -177.9323 -176.513 -56.0227 62.8399 0.1054 -179.9919 -0.026 -0.0303 179.9355 -0.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 7 No pseudopotential on this center. 25 25 25 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 0 158.93139999999997 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5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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 1.10451 0.88477 0.23804 0.21225 0.17640 0.76712 0.54451 0.49794 0.45148 0.41883 0.22139 0.14049 0.31810 0.27532 0.32330 0.45629 0.15106 0.00718 0.01365 0.01192 0.02696 0.03074 1.10472 0.88456 0.22603 0.23469 0.14947 0.77622 0.52848 0.53904 0.38043 0.51283 0.16790 0.21619 0.28606 -0.00168 0.04137 -0.00342 -0.10738 0.00643 0.00785 0.00966 0.02276 0.01139 1.10441 0.88471 0.22785 0.22910 0.18072 0.75287 0.51993 0.51472 0.44809 0.46060 0.25102 0.18863 0.36780 -0.18240 0.00842 -0.05672 0.02206 0.00517 0.00612 0.00865 0.02101 0.01724 1.10446 0.88465 0.24242 0.22228 0.17010 0.76001 0.53528 0.51040 0.42785 0.44272 0.16653 0.25848 0.34508 0.14135 0.00629 0.09997 0.03226 0.00397 0.01310 0.00658 0.01811 0.01923 1.10433 0.88473 0.23911 0.21848 0.18688 0.74831 0.52734 0.50509 0.46415 0.45228 0.18788 0.23037 0.36748 0.24925 -0.03698 0.04513 0.05261 0.00506 0.01037 0.00581 0.01452 0.02153 1.10440 0.88478 0.23617 0.22811 0.17362 0.76136 0.53563 0.52595 0.44551 0.38426 0.17001 0.20215 0.32726 -0.51662 0.01386 -0.13722 -0.08633 0.00782 0.01162 0.01081 0.02143 0.02271 0.27433 0.48588 0.07194 -0.01025 0.01485 0.00436 0.00588 0.27326 0.49945 0.03949 -0.04891 0.00594 0.01143 0.00675 0.27224 0.49786 0.05849 -0.00759 0.00781 0.01044 0.00684 1.13186 0.85540 0.16122 0.16152 0.16625 0.58572 0.36745 0.37188 0.38197 0.14260 0.09967 0.13974 0.11775 0.24366 -0.01209 0.05296 0.01827 0.02725 0.01965 0.01823 0.01842 0.02694 1.09583 0.89540 0.25345 0.28656 0.20532 0.91888 0.57955 0.63685 0.48343 0.79336 0.20366 0.37716 0.38102 -0.01074 -0.11610 -0.07051 -0.06263 0.00558 0.00897 0.00583 0.01629 0.01046 1.10440 0.88464 0.23468 0.23021 0.17644 0.75825 0.52999 0.51691 0.44105 0.43748 0.18727 0.22501 0.33779 -0.87048 -0.04416 0.02353 0.03404 0.00599 0.00928 0.00717 0.01537 0.02033 1.10444 0.88465 0.22805 0.22788 0.18145 0.76019 0.51972 0.50989 0.45270 0.44347 0.22654 0.13807 0.32967 0.29986 0.03920 0.14397 0.05053 0.00753 0.00807 0.01261 0.02824 0.02198 0.27400 0.49520 0.03384 -0.04762 0.01342 0.00416 0.00568 0.27136 0.49562 0.03997 -0.04567 0.00884 0.00989 0.00588 0.26010 0.53501 0.35590 -0.06230 0.00260 0.00542 0.00296 1.10438 0.88489 0.22702 0.20313 0.20507 0.73329 0.53261 0.47936 0.48388 0.52173 0.42605 0.35214 0.33984 0.02525 -0.02328 0.03643 -0.00019 0.01212 0.00376 0.00413 0.00263 0.01290 0.27089 0.49230 0.11909 -0.00798 0.00746 0.00934 0.00654 0.27104 0.48900 0.10301 -0.01721 0.00849 0.00941 0.00557 0.27122 0.48827 0.11642 0.00051 0.00648 0.00523 0.01159 1.10437 0.88492 0.20654 0.20262 0.22617 0.73382 0.48660 0.47912 0.53269 0.51672 0.34917 0.33458 0.41677 0.04076 0.01440 0.01878 -0.01961 0.00392 0.00806 0.00941 0.00538 0.00842 0.27135 0.47750 0.10358 0.01295 0.01147 0.00543 0.00703 0.27104 0.49385 0.11799 -0.00292 0.00786 0.00869 0.00687 0.27075 0.49335 0.11852 -0.01143 0.00572 0.00971 0.00784 1.09578 0.89555 0.23376 0.29706 0.21904 0.91159 0.54462 0.65565 0.51110 0.75874 0.17701 0.40254 0.41761 -0.10355 -0.01838 -0.01521 -0.00516 0.00529 0.00979 0.00477 0.01190 0.01538 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 C C C C C C H H H B N C C H H H C H H H C H H H N -1.272239 0.006398 0.020022 -0.411113 -0.483755 0.672696 0.153010 0.212597 0.153921 -0.096328 0.102384 0.734826 -0.618710 0.221316 0.214096 -0.099693 -0.567136 0.102353 0.130683 0.100289 -0.563615 0.110679 0.096632 0.105540 -0.024853 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.281283 -0.274505 -0.260823 -0.247784 -0.232090 0.046686 0.071262 0.079949 0.084671 0.090745 1.492214 1.132865 1.460341 1.616455 1.119000 1.523923 0.107095 0.100452 1.357860 0.114978 5.203849915879D+02 -8.2625 7.5824 0.8694 11.2480 -106.4503 -94.6351 -90.4818 4.8274 5.0367 -2.6884 -9.2612 2.5540 6.7073 4.8274 5.0367 -2.6884 -209.3857 5.3158 170.7420 -40.0964 33.0521 64.7890 -45.9647 -1.3933 48.9085 -4.6700 -2612.4531 -1042.4949 -711.7213 198.8251 149.9487 145.7795 181.2236 59.1909 235.3659 -589.1631 -551.9774 -282.2428 46.6086 31.8518 69.4089 0 -522.658806 9.239E-9 1.799E-5 -6.8854941,1.8988031,4.986691,3.5890264,3.7446375,-1.9987923 C01 [X(C10H12B1N2)] -2.7144909 3.2978787 -0.9202545 -0.000008761 -0.000013971 0.000010312 0.000004271 0.000000548 -0.000005524 0.000002704 -0.000005510 0.000004685 -0.000008758 0.000009545 0.000016868 0.000009911 0.000019154 0.000021313 -0.000009641 0.000007800 0.000026739 -0.000003475 -0.000000389 -0.000006788 0.000000468 0.000009393 0.000019563 0.000001618 0.000016207 0.000039674 -0.000007698 -0.000002155 -0.000014293 0.000023525 0.000012316 -0.000003887 0.000004598 0.000023076 0.000027932 0.000012130 -0.000006153 0.000033174 -0.000000949 0.000017314 0.000031829 0.000003068 0.000017909 0.000044246 -0.000012396 -0.000002950 -0.000027202 -0.000004514 -0.000004261 -0.000030681 0.000001438 -0.000013555 -0.000030334 -0.000010552 -0.000016375 -0.000042816 -0.000012272 -0.000000698 -0.000030068 0.000009264 -0.000023275 -0.000019818 0.000008593 -0.000014117 -0.000017093 0.000008448 -0.000021291 -0.000035787 0.000015836 -0.000023840 -0.000021604 -0.000026856 0.000015279 0.000009559 158.93139999999997 AuxInfo=1/0/N:17,21,4,5,3,12,13,6,2,1,10,25,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:25nC3C3C3C3C3C3HHHB4N2C3C3HHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s10;s10;s17;s17;s17;s10;s21;s21;s21;s11s13;/rC:-.2021,.0548,-.6964;1.2274,.134,-.8815;1.675,1.3372,-1.398;.8297,2.4215,-1.7296;-.5242,2.3386,-1.5563;-1.0638,1.1402,-1.0335;2.7397,1.4643,-1.5657;1.2675,3.3314,-2.131;-1.1872,3.1599,-1.81;2.2604,-1.0821,-.5063;-.7152,-1.1065,-.1916;-2.4394,.9455,-.8218;-2.8475,-.254,-.3122;-3.8918,-.4765,-.1224;-3.1533,1.7285,-1.0586;1.8385,-2.1075,-1.0574;3.7809,-.7794,-1.0565;4.2529,.0913,-.5714;4.4352,-1.6374,-.8456;3.8333,-.6067,-2.1425;2.2931,-1.3004,1.1248;1.3114,-1.566,1.5341;2.9925,-2.1019,1.4055;2.6304,-.3906,1.6486;-1.9882,-1.2577,-.0045; Gaussian 16 GINC-IRENE4536 PENASFRA me_cinnoline_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999997 AuxInfo=1/0/N:17,21,4,5,3,12,13,6,2,1,10,25,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:25nC3C3C3C3C3C3HHHB4N2C3C3HHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s10;s10;s17;s17;s17;s10;s21;s21;s21;s11s13;/rC:-.2021,.0548,-.6964;1.2274,.134,-.8815;1.675,1.3372,-1.398;.8297,2.4215,-1.7296;-.5242,2.3386,-1.5563;-1.0638,1.1402,-1.0335;2.7397,1.4643,-1.5657;1.2675,3.3314,-2.131;-1.1872,3.1599,-1.81;2.2604,-1.0821,-.5063;-.7152,-1.1065,-.1916;-2.4394,.9455,-.8218;-2.8475,-.254,-.3122;-3.8918,-.4765,-.1224;-3.1533,1.7285,-1.0587;1.8385,-2.1075,-1.0574;3.7809,-.7794,-1.0565;4.2529,.0913,-.5714;4.4352,-1.6374,-.8456;3.8333,-.6067,-2.1425;2.2931,-1.3004,1.1248;1.3114,-1.566,1.5341;2.9925,-2.1019,1.4055;2.6304,-.3906,1.6486;-1.9882,-1.2577,-.0045; me_cinnoline_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 13 13 17 17 17 21 21 21 2 6 11 3 10 4 7 5 8 6 9 12 16 17 21 25 13 15 14 25 18 19 20 22 23 24 1.4436 1.4263 1.3662 1.3838 1.6392 1.4143 1.0852 1.3675 1.0866 1.4145 1.0855 1.4053 1.2382 1.6451 1.6459 1.2956 1.3657 1.0857 1.0844 1.3566 1.1028 1.0994 1.1009 1.0963 1.1002 1.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 16 16 17 1 6 6 13 12 12 14 10 10 10 18 18 19 10 10 10 22 22 23 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 16 17 21 17 21 21 25 13 15 15 14 25 25 18 19 20 19 20 20 22 23 24 23 24 24 13 121.7491 117.7704 120.4789 114.5781 123.6414 121.7783 124.1062 118.4803 117.4131 121.0405 119.1914 119.7677 118.4179 121.9514 119.6306 120.1068 116.7699 123.1231 107.3211 111.6815 109.7392 108.575 109.7536 109.7214 121.4399 118.0551 120.723 121.2219 122.225 123.039 114.736 113.1897 110.0202 113.7466 106.088 106.8356 106.4608 112.6006 111.2278 111.5567 107.3072 107.2467 106.5858 120.217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 11 11 2 2 11 11 2 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 16 16 16 21 21 21 2 2 2 16 16 16 17 17 17 1 6 6 15 15 12 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 12 13 13 2 2 2 2 6 6 6 6 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 13 13 13 13 25 25 3 10 3 10 5 12 5 12 25 25 4 7 4 7 16 17 21 16 17 21 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 13 14 25 14 25 11 11 0.3453 179.8145 179.895 -0.6357 -0.4248 179.4321 -179.9625 -0.1057 -179.5623 -0.0066 -0.0462 -179.8185 -179.5264 0.7013 51.8671 170.7535 -67.3445 -128.7006 -9.8143 112.0877 -0.1863 -179.9876 179.5883 -0.213 0.1141 -179.7203 179.9142 0.0798 0.1809 -179.6665 -179.9808 0.1719 0.1179 -179.8439 179.97 0.0083 65.0099 -176.5037 -57.1777 -176.8515 -58.3651 60.9609 -56.9023 61.5841 -179.0899 60.4216 -179.0882 -60.2256 -57.2851 63.2051 -177.9323 -176.513 -56.0227 62.8399 0.1054 -179.9919 -0.026 -0.0303 179.9355 -0.0906 179.8776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00198 0.00367 0.00845 0.01259 0.01390 0.01605 0.01731 0.01909 0.02203 0.02390 0.02473 0.02714 0.02743 0.02906 0.03016 0.03111 0.03500 0.03535 0.03910 0.04109 0.04132 0.04318 0.04577 0.09755 0.09924 0.10299 0.10678 0.10906 0.11134 0.11256 0.11931 0.12048 0.12517 0.12736 0.13912 0.14774 0.17578 0.17884 0.18374 0.19316 0.19819 0.20059 0.20466 0.21466 0.22567 0.24383 0.26102 0.28671 0.30931 0.31648 0.31724 0.32261 0.32434 0.32982 0.33715 0.35380 0.35642 0.35797 0.35910 0.36556 0.36999 0.41169 0.41556 0.45341 0.46054 0.48582 0.51154 0.51897 0.55564 Angle between quadratic step and forces= 61.12 degrees. 1 2 0.00017015 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.72797 2.69535 2.58179 2.61501 3.09762 2.67261 2.05082 2.58413 2.05342 2.67297 2.05137 2.65568 2.33980 3.10872 3.11039 2.44828 2.58087 2.05167 2.04928 2.56358 2.08400 2.07751 2.08038 2.07179 2.07900 2.08364 2.12492 2.05548 2.10275 1.99977 2.15795 2.12543 2.16606 2.06787 2.04925 2.11256 2.08028 2.09034 2.06678 2.12845 2.08795 2.09626 2.03802 2.14890 1.87311 1.94921 1.91531 1.89499 1.91556 1.91500 2.11953 2.06045 2.10701 2.11572 2.13323 2.14744 2.00252 1.97553 1.92021 1.98525 1.85158 1.86463 1.85809 1.96525 1.94129 1.94703 1.87286 1.87181 1.86027 2.09818 0.00603 3.13836 3.13976 -0.01110 -0.00741 3.13168 -3.14094 -0.00184 -3.13395 -0.00011 -0.00081 -3.13842 -3.13333 0.01224 0.90525 2.98021 -1.17538 -2.24625 -0.17129 1.95630 -0.00325 -3.14138 3.13441 -0.00372 0.00199 -3.13671 3.14010 0.00139 0.00316 -3.13577 -3.14126 0.00300 0.00206 -3.13887 3.14107 0.00014 1.13464 -3.08057 -0.99794 -3.08664 -1.01866 1.06397 -0.99313 1.07484 -3.12571 1.05456 -3.12568 -1.05113 -0.99981 1.10314 -3.10550 -3.08073 -0.97778 1.09676 0.00184 -3.14145 -0.00045 -0.00053 3.14047 -0.00158 3.13946 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00006 -0.00002 -0.00003 0.00003 -0.00000 -0.00002 0.00000 0.00003 -0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00007 0.00003 -0.00000 0.00001 -0.00007 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00004 0.00003 -0.00007 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00003 0.00004 -0.00006 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00006 0.00004 0.00000 0.00001 -0.00000 -0.00011 -0.00027 -0.00006 -0.00021 0.00009 0.00008 0.00003 0.00002 -0.00004 0.00002 0.00007 0.00003 0.00022 0.00017 0.00002 0.00004 -0.00001 -0.00015 -0.00012 -0.00017 0.00001 -0.00003 0.00005 0.00001 -0.00005 -0.00008 -0.00000 -0.00004 -0.00000 0.00001 0.00003 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00005 0.00001 0.00010 0.00011 0.00007 0.00013 0.00013 0.00009 -0.00008 -0.00002 -0.00004 -0.00011 -0.00005 -0.00007 -0.00010 -0.00005 -0.00006 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00004 0.00003 -0.00006 -0.00002 -0.00003 0.00003 -0.00000 -0.00002 0.00000 0.00003 -0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00007 0.00003 -0.00000 0.00001 -0.00007 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00004 0.00003 -0.00007 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00003 0.00004 -0.00006 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00006 0.00004 0.00000 0.00001 -0.00000 -0.00011 -0.00027 -0.00006 -0.00021 0.00009 0.00008 0.00003 0.00002 -0.00004 0.00002 0.00007 0.00003 0.00022 0.00017 0.00002 0.00004 -0.00001 -0.00015 -0.00012 -0.00017 0.00001 -0.00003 0.00005 0.00001 -0.00005 -0.00008 -0.00000 -0.00004 -0.00000 0.00001 0.00003 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00005 0.00001 0.00010 0.00011 0.00007 0.00013 0.00013 0.00009 -0.00008 -0.00002 -0.00004 -0.00011 -0.00005 -0.00007 -0.00010 -0.00005 -0.00006 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 2.72800 2.69538 2.58173 2.61499 3.09758 2.67264 2.05082 2.58410 2.05342 2.67300 2.05137 2.65564 2.33980 3.10875 3.11039 2.44835 2.58091 2.05167 2.04929 2.56351 2.08400 2.07751 2.08038 2.07180 2.07899 2.08364 2.12490 2.05549 2.10277 1.99978 2.15795 2.12542 2.16606 2.06788 2.04924 2.11256 2.08028 2.09034 2.06678 2.12847 2.08793 2.09626 2.03802 2.14890 1.87315 1.94924 1.91524 1.89498 1.91560 1.91499 2.11951 2.06044 2.10703 2.11572 2.13318 2.14745 2.00255 1.97557 1.92015 1.98528 1.85160 1.86462 1.85808 1.96524 1.94131 1.94697 1.87291 1.87181 1.86028 2.09818 0.00591 3.13809 3.13970 -0.01131 -0.00733 3.13176 -3.14091 -0.00182 -3.13399 -0.00010 -0.00074 -3.13840 -3.13311 0.01241 0.90527 2.98025 -1.17539 -2.24640 -0.17141 1.95613 -0.00324 -3.14141 3.13446 -0.00371 0.00195 -3.13679 3.14009 0.00136 0.00316 -3.13576 -3.14123 0.00304 0.00202 -3.13890 3.14103 0.00010 1.13468 -3.08052 -0.99793 -3.08654 -1.01855 1.06403 -0.99301 1.07498 -3.12562 1.05447 -3.12570 -1.05117 -0.99993 1.10308 -3.10557 -3.08084 -0.97783 1.09670 0.00180 -3.14143 -0.00045 -0.00051 3.14048 -0.00155 3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000648 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.183342e-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 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 13 13 17 17 17 21 21 21 2 6 11 3 10 4 7 5 8 6 9 12 16 17 21 25 13 15 14 25 18 19 20 22 23 24 1.4436 1.4263 1.3662 1.3838 1.6392 1.4143 1.0852 1.3675 1.0866 1.4145 1.0855 1.4053 1.2382 1.6451 1.6459 1.2956 1.3657 1.0857 1.0844 1.3566 1.1028 1.0994 1.1009 1.0963 1.1002 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 16 16 17 1 6 6 13 12 12 14 10 10 10 18 18 19 10 10 10 22 22 23 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 16 17 21 17 21 21 25 13 15 15 14 25 25 18 19 20 19 20 20 22 23 24 23 24 24 13 121.7491 117.7704 120.4789 114.5781 123.6414 121.7783 124.1062 118.4803 117.4131 121.0405 119.1914 119.7677 118.4179 121.9514 119.6306 120.1068 116.7699 123.1231 107.3211 111.6815 109.7392 108.575 109.7536 109.7214 121.4399 118.0551 120.723 121.2219 122.225 123.039 114.736 113.1897 110.0202 113.7466 106.088 106.8356 106.4608 112.6006 111.2278 111.5567 107.3072 107.2467 106.5858 120.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 16 16 16 21 21 21 2 2 2 16 16 16 17 17 17 1 6 6 15 15 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 12 13 2 2 2 2 6 6 6 6 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 13 13 13 13 25 3 10 3 10 5 12 5 12 25 25 4 7 4 7 16 17 21 16 17 21 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 13 14 25 14 25 11 0.3453 179.8145 179.895 -0.6357 -0.4248 179.4321 -179.9625 -0.1057 -179.5623 -0.0066 -0.0462 -179.8185 -179.5264 0.7013 51.8671 170.7535 -67.3445 -128.7006 -9.8143 112.0877 -0.1863 -179.9876 179.5883 -0.213 0.1141 -179.7203 179.9142 0.0798 0.1809 -179.6665 -179.9808 0.1719 0.1179 -179.8439 179.97 0.0083 65.0099 -176.5037 -57.1777 -176.8515 -58.3651 60.9609 -56.9023 61.5841 -179.0899 60.4216 -179.0882 -60.2256 -57.2851 63.2051 -177.9323 -176.513 -56.0227 62.8399 0.1054 -179.9919 -0.026 -0.0303 179.9355 -0.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.443579 0.000000 2.379201 1.383804 0.000000 2.780883 2.471824 1.414285 0.000000 2.461525 2.895465 2.421703 1.367461 0.000000 1.426316 2.507029 2.770063 2.389912 1.414472 0.000000 3.375887 2.127188 1.085246 2.142723 3.379018 3.854258 0.000000 3.867033 3.433079 2.163338 1.086623 2.127479 3.382461 2.443961 0.000000 3.442720 3.980982 3.418226 2.149294 1.085539 2.167351 4.284299 2.481519 0.000000 2.718948 1.639187 2.644048 3.977261 4.534110 4.033285 2.799323 4.806709 5.619640 0.000000 1.366226 2.405901 3.624961 4.147097 3.710443 2.424410 4.520328 5.233244 4.587353 2.992336 0.000000 2.411420 3.756021 4.173057 3.699930 2.479533 1.405324 5.257943 4.598641 2.729091 5.128333 2.753351 0.000000 2.690950 4.132721 4.915752 4.763298 3.696917 2.376037 5.978369 5.752957 4.081051 5.178274 2.299547 1.365738 0.000000 3.771663 5.211006 5.992185 5.768316 4.617505 3.382449 7.058775 6.719572 4.835940 6.193843 3.239157 2.149596 1.084433 0.000000 3.412094 4.665224 4.856069 4.098120 2.744446 2.170865 5.920695 4.823147 2.545399 6.124822 3.838395 1.085697 2.140371 2.506807 0.000000 2.994916 2.329917 3.465351 4.688379 5.059527 4.355603 3.718630 5.573130 6.120967 1.238167 2.876260 5.260882 5.094012 6.030730 6.295451 0.000000 4.085353 2.717654 3.005262 4.405540 5.339137 5.211277 2.525422 4.936665 6.385008 1.645063 4.590243 6.459391 6.690770 7.735288 7.373854 2.353075 0.000000 4.456909 3.041697 2.980086 4.299946 5.370421 5.438898 2.272315 4.673646 6.367490 2.313262 5.124565 6.751302 7.113546 8.176792 7.600667 3.301572 1.102806 0.000000 4.938659 3.664606 4.095348 5.500506 6.396060 6.163596 3.607438 6.031176 7.453542 2.270056 5.218870 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2.791660 3.321565 3.983149 1.102617 1.770467 1.765968 0.000000 2.321985 3.611949 4.700547 4.944979 4.181475 2.768232 5.674509 6.015097 4.839063 4.281817 1.295574 2.392873 1.356588 2.060941 3.374314 4.058861 5.883786 6.410415 6.489430 6.235752 4.428004 3.653715 5.244873 4.981581 0.000000 1.2889092 0.6770623 0.4693281 1 -522.658805965 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 1.08D+02 4.27D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 1.53D+01 5.98D-01. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 4.44D-01 9.63D-02. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 4.84D-03 8.35D-03. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 4.20D-05 6.05D-04. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 3.43D-07 5.33D-05. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 2.76D-09 3.89D-06. 41 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 1.91D-11 4.23D-07. 3 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 1.29D-13 4.45D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 8.87D-16 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 571 with 78 vectors. Isotropic polarizability for W= 0.000000 187.04 Bohr**3. 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-0.01254 0.00023 0.00528 -0.00073 -0.00048 0.00548 -0.00145 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 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 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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 1.10451 0.88477 0.23804 0.21225 0.17640 0.76712 0.54451 0.49794 0.45148 0.41883 0.22139 0.14049 0.31810 0.27532 0.32330 0.45629 0.15106 0.00718 0.01365 0.01192 0.02696 0.03074 1.10472 0.88456 0.22603 0.23469 0.14947 0.77622 0.52848 0.53904 0.38043 0.51283 0.16790 0.21619 0.28606 -0.00168 0.04137 -0.00342 -0.10738 0.00643 0.00785 0.00966 0.02276 0.01139 1.10441 0.88471 0.22785 0.22910 0.18072 0.75287 0.51993 0.51472 0.44809 0.46060 0.25102 0.18863 0.36780 -0.18240 0.00842 -0.05672 0.02206 0.00517 0.00612 0.00865 0.02101 0.01724 1.10446 0.88465 0.24242 0.22228 0.17010 0.76001 0.53528 0.51040 0.42785 0.44272 0.16653 0.25848 0.34508 0.14135 0.00629 0.09997 0.03226 0.00397 0.01310 0.00658 0.01811 0.01923 1.10433 0.88473 0.23911 0.21848 0.18688 0.74831 0.52734 0.50509 0.46415 0.45228 0.18788 0.23037 0.36748 0.24925 -0.03698 0.04513 0.05261 0.00506 0.01037 0.00581 0.01452 0.02153 1.10440 0.88478 0.23617 0.22812 0.17362 0.76136 0.53563 0.52595 0.44551 0.38426 0.17001 0.20215 0.32726 -0.51662 0.01386 -0.13722 -0.08633 0.00782 0.01162 0.01081 0.02143 0.02271 0.27433 0.48588 0.07194 -0.01025 0.01485 0.00436 0.00588 0.27326 0.49945 0.03949 -0.04891 0.00594 0.01143 0.00675 0.27224 0.49786 0.05849 -0.00759 0.00781 0.01044 0.00684 1.13186 0.85540 0.16122 0.16152 0.16625 0.58572 0.36745 0.37188 0.38197 0.14260 0.09967 0.13974 0.11775 0.24366 -0.01209 0.05296 0.01827 0.02725 0.01965 0.01823 0.01842 0.02694 1.09583 0.89540 0.25345 0.28656 0.20532 0.91888 0.57955 0.63685 0.48343 0.79336 0.20366 0.37716 0.38102 -0.01074 -0.11610 -0.07051 -0.06263 0.00558 0.00897 0.00583 0.01629 0.01046 1.10440 0.88464 0.23468 0.23021 0.17644 0.75825 0.52999 0.51691 0.44105 0.43748 0.18727 0.22501 0.33779 -0.87048 -0.04416 0.02353 0.03404 0.00599 0.00928 0.00717 0.01537 0.02033 1.10444 0.88465 0.22805 0.22788 0.18145 0.76019 0.51972 0.50989 0.45270 0.44347 0.22654 0.13807 0.32967 0.29986 0.03920 0.14397 0.05053 0.00753 0.00807 0.01261 0.02824 0.02198 0.27400 0.49520 0.03384 -0.04762 0.01342 0.00416 0.00568 0.27136 0.49562 0.03997 -0.04567 0.00884 0.00989 0.00588 0.26010 0.53501 0.35590 -0.06230 0.00260 0.00542 0.00296 1.10438 0.88489 0.22702 0.20313 0.20507 0.73329 0.53261 0.47936 0.48388 0.52173 0.42605 0.35214 0.33984 0.02525 -0.02328 0.03643 -0.00019 0.01212 0.00376 0.00413 0.00263 0.01290 0.27089 0.49230 0.11909 -0.00798 0.00746 0.00934 0.00654 0.27104 0.48900 0.10301 -0.01721 0.00849 0.00941 0.00557 0.27122 0.48827 0.11642 0.00051 0.00648 0.00523 0.01159 1.10437 0.88492 0.20654 0.20262 0.22617 0.73382 0.48660 0.47912 0.53269 0.51672 0.34917 0.33458 0.41677 0.04076 0.01440 0.01878 -0.01961 0.00392 0.00806 0.00941 0.00538 0.00842 0.27135 0.47750 0.10358 0.01295 0.01147 0.00543 0.00703 0.27104 0.49385 0.11799 -0.00292 0.00786 0.00869 0.00687 0.27075 0.49335 0.11852 -0.01143 0.00572 0.00971 0.00784 1.09578 0.89555 0.23376 0.29706 0.21904 0.91159 0.54462 0.65565 0.51110 0.75874 0.17701 0.40254 0.41761 -0.10355 -0.01838 -0.01521 -0.00516 0.00529 0.00979 0.00477 0.01190 0.01538 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 C C C C C C H H H B N C C H H H C H H H C H H H N -1.272239 0.006398 0.020022 -0.411113 -0.483755 0.672696 0.153010 0.212597 0.153921 -0.096328 0.102384 0.734826 -0.618710 0.221316 0.214096 -0.099693 -0.567136 0.102353 0.130683 0.100289 -0.563615 0.110679 0.096632 0.105540 -0.024853 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 13 17 21 25 C C C C C C B N C C C C N -1.272239 0.006398 0.173032 -0.198517 -0.329834 0.672696 -0.196021 0.102384 0.948923 -0.397394 -0.233810 -0.250765 -0.024853 -1.00000 232.878 2.300 194.298 -10.836 -34.086 133.943 207.203 8.279 192.588 -11.297 -29.928 131.338 -8.8079 -0.0005 -0.0005 -0.0003 25.5531 32.1356 81.3938 93.2601 173.4896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.7671 93.0930 173.1928 174.2407 187.2587 222.5056 280.0775 291.7827 314.4668 347.4725 416.9273 442.4336 474.5845 490.6846 544.6816 568.4820 587.9552 687.6946 692.3371 751.3300 759.5447 773.7445 794.4726 818.8924 828.7984 865.4133 866.4402 894.5498 923.7346 954.4007 992.2733 999.9108 1009.5935 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