Gaussian 16 GINC-IRENE4626 PENASFRA h_indole_h2 ES64L-G16RevC.02 12-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 144.92469999999997 0 1 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s14;s12;/rC:2.2342,.4867,-.0382;1.442,1.5601,-.1876;.0304,-.236,.0866;-1.1378,-.9661,.1969;-2.3543,-.286,.1072;-2.3477,1.0981,-.1086;-1.1667,1.8201,-.234;.0441,1.1419,-.1415;-1.1202,-2.0381,.3626;-3.297,1.619,-.1831;-1.192,2.8899,-.4077;1.3832,-.7007,.1221;1.7859,2.5842,-.2195;3.6594,.0979,.5891;1.6699,-1.823,-.7973;1.4481,-1.5289,-1.8252;2.7225,-2.0896,-.7124;1.0575,-2.6785,-.5147;-3.6578,-1.0241,.271;-3.5359,-2.0932,.086;-4.0461,-.9045,1.2872;-4.416,-.6434,-.4171;4.3667,-.3086,-.2635;4.1461,1.0533,1.0817;3.5132,-.7368,1.4102;1.5441,-1.0455,1.0468; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_indole_h2.log nprocshared=128 mem=30GB chk=h_indole_h2.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 h_indole_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 26 23 24 25 16 17 18 20 21 22 1.3425 1.4696 1.6049 1.4598 1.0808 1.382 1.3967 1.4309 1.3966 1.0849 1.4008 1.5069 1.3899 1.0854 1.3909 1.0841 1.4788 1.0 1.18 1.18 1.18 1.0919 1.0891 1.0894 1.0918 1.0945 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 23 23 24 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 26 15 26 26 23 24 25 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 108.4509 139.5731 106.011 109.4201 124.9717 125.2472 122.856 128.7291 108.3704 118.2882 121.3671 120.3395 119.1378 120.5281 120.3199 122.0871 118.7267 119.1859 118.7119 120.4791 120.8075 107.2897 133.7732 118.9024 106.3999 115.6642 106.6368 114.4786 106.6811 106.383 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.9659 108.948 109.011 109.6137 109.964 109.3167 111.3891 110.7491 111.1766 107.689 108.1833 107.4905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 8 13 8 13 3 15 26 3 15 26 23 24 25 23 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 26 1 15 26 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 -0.2953 173.097 -147.4398 25.9525 -1.3262 127.0349 -114.9191 157.2039 -74.4349 43.611 -118.8559 1.1441 121.1441 93.5154 -146.4846 -26.4846 1.8549 179.6097 -171.5149 6.2399 -1.5572 179.273 -178.8405 1.9897 179.5736 1.4254 -2.6592 179.1925 -179.9266 51.0201 -66.364 2.4779 -126.5754 116.0405 0.8886 -177.7497 -179.9327 1.429 -0.1445 179.6424 178.4967 -1.7164 -21.0668 98.7578 -141.8072 160.3111 -79.8643 39.5707 0.0033 179.5639 -179.7826 -0.222 -178.1602 -0.6091 2.2806 179.8317 -65.5621 54.5921 173.8147 58.6969 178.8511 -61.9263 176.2512 -63.5946 55.628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00226 0.00463 0.00679 0.01031 0.01436 0.01734 0.01821 0.01960 0.02077 0.02144 0.02178 0.02256 0.02324 0.02531 0.04455 0.05067 0.05504 0.06138 0.06306 0.06912 0.07047 0.07133 0.07435 0.11041 0.14312 0.14778 0.15374 0.15567 0.15894 0.15951 0.15986 0.15992 0.16001 0.16035 0.16064 0.16157 0.16394 0.19734 0.21396 0.22169 0.22670 0.23253 0.23465 0.24220 0.24567 0.24949 0.26000 0.26880 0.30669 0.31718 0.34157 0.34354 0.34463 0.34609 0.34663 0.34831 0.34965 0.35109 0.35353 0.35421 0.35514 0.35948 0.38986 0.41145 0.42739 0.45379 0.45873 0.47054 0.47584 0.48399 0.55321 -2.81728741e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.53454 2.88195 3.01363 2.75939 2.04163 2.60059 2.62288 2.76604 2.64448 2.05043 2.64274 2.84653 2.63088 2.05083 2.62605 2.04770 2.81929 1.93160 2.31693 2.29886 2.32859 2.05655 2.05435 2.05747 2.06371 2.06820 2.06280 1.84733 2.40340 2.03112 1.95358 2.15004 2.17934 2.17098 2.22915 1.88293 2.05342 2.12649 2.10327 2.07223 2.10139 2.10936 2.13810 2.06973 2.07536 2.07157 2.10292 2.10869 1.88535 2.33777 2.06004 1.85513 1.95918 1.84147 1.98507 1.93227 1.88586 1.91702 1.90336 1.87247 1.93268 1.89380 1.94352 1.87725 1.88422 1.90388 1.92200 1.93169 1.94290 1.94381 1.93257 1.94050 1.87854 1.88767 1.87815 0.01168 3.13138 -3.06926 0.05044 -0.02477 2.15581 -2.07746 3.07128 -1.03133 1.01859 -1.92620 0.19472 2.30181 1.28053 -2.88174 -0.77465 0.00649 3.14021 -3.11277 0.02095 -0.00384 3.14126 -3.12672 0.01838 3.13470 -0.00047 -0.02245 3.12556 -3.12883 0.98978 -1.13743 0.02899 -2.13558 2.02039 0.00745 -3.11241 -3.13760 0.02572 -0.00726 3.13303 3.11251 -0.03039 -0.54982 1.53982 -2.65639 2.61396 -1.57958 0.50739 0.00290 3.14093 -3.13738 0.00065 -3.13210 0.00101 0.01306 -3.13701 -1.07702 0.99657 3.11018 1.03014 3.10373 -1.06584 -3.10031 -1.02672 1.08689 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -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 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00004 0.00003 0.00003 0.00005 0.00005 0.00005 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 -0.00029 -0.00029 -0.00029 -0.00029 -0.00029 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 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 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00004 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -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 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00006 0.00004 0.00005 0.00008 0.00006 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00027 -0.00029 -0.00029 -0.00029 -0.00031 -0.00032 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 2.53454 2.88196 3.01362 2.75939 2.04163 2.60058 2.62288 2.76604 2.64448 2.05043 2.64274 2.84653 2.63089 2.05083 2.62605 2.04770 2.81928 1.93160 2.31692 2.29886 2.32858 2.05655 2.05436 2.05747 2.06371 2.06820 2.06280 1.84733 2.40339 2.03114 1.95358 2.15003 2.17935 2.17098 2.22915 1.88293 2.05343 2.12648 2.10327 2.07223 2.10137 2.10937 2.13810 2.06973 2.07536 2.07157 2.10292 2.10869 1.88535 2.33777 2.06004 1.85512 1.95917 1.84148 1.98507 1.93227 1.88586 1.91704 1.90335 1.87248 1.93270 1.89378 1.94350 1.87725 1.88422 1.90388 1.92200 1.93169 1.94289 1.94381 1.93255 1.94051 1.87853 1.88768 1.87814 0.01168 3.13138 -3.06925 0.05045 -0.02477 2.15580 -2.07747 3.07126 -1.03135 1.01857 -1.92617 0.19478 2.30185 1.28057 -2.88166 -0.77459 0.00649 3.14024 -3.11276 0.02098 -0.00384 3.14124 -3.12670 0.01837 3.13470 -0.00049 -0.02246 3.12554 -3.12883 0.98978 -1.13743 0.02900 -2.13557 2.02040 0.00747 -3.11243 -3.13756 0.02573 -0.00727 3.13301 3.11252 -0.03038 -0.55009 1.53954 -2.65668 2.61367 -1.57989 0.50708 0.00290 3.14094 -3.13738 0.00066 -3.13212 0.00102 0.01304 -3.13701 -1.07704 0.99654 3.11016 1.03011 3.10370 -1.06587 -3.10034 -1.02675 1.08686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000453 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.250956e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 26 23 24 25 16 17 18 20 21 22 1.3412 1.5251 1.5947 1.4602 1.0804 1.3762 1.388 1.4637 1.3994 1.085 1.3985 1.5063 1.3922 1.0853 1.3896 1.0836 1.4919 1.0222 1.2261 1.2165 1.2322 1.0883 1.0871 1.0888 1.0921 1.0944 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 23 23 24 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 26 15 26 26 23 24 25 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 105.8442 137.7048 116.3749 111.932 123.1881 124.8669 124.3882 127.721 107.884 117.6525 121.8387 120.5085 118.73 120.4005 120.8575 122.5041 118.5866 118.9093 118.6921 120.4885 120.8192 108.0224 133.9445 118.0317 106.2909 112.2525 105.5086 113.7362 110.7107 108.0518 109.8374 109.0546 107.2846 110.7344 108.5068 111.3553 107.5583 107.9579 109.0843 110.1224 110.6776 111.3198 111.3719 110.7279 111.1822 107.6325 108.1557 107.61 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 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6D+2 6D-2 7 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 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10497 0.88417 0.24181 0.18527 0.16527 0.78896 0.54771 0.43874 0.41209 0.54404 0.18154 0.10749 0.33197 0.28292 0.04340 0.03920 -0.03526 0.00576 0.01206 0.00888 0.01337 0.03259 1.10435 0.88465 0.22040 0.24055 0.18282 0.74829 0.51553 0.52204 0.46106 0.47575 0.14629 0.22616 0.37774 -0.70599 0.16156 0.03097 0.02195 0.00436 0.00822 0.00690 0.01891 0.01697 1.10440 0.88462 0.20182 0.23993 0.19576 0.75483 0.47776 0.53323 0.48933 0.40562 0.01947 0.18348 0.38250 0.25614 0.15553 0.17267 0.05839 0.00647 0.01103 0.01188 0.03021 0.02757 1.10437 0.88467 0.23573 0.23089 0.17571 0.75306 0.53063 0.51953 0.44735 0.44839 0.14305 0.26737 0.36084 0.18868 -0.02696 0.20523 0.01413 0.00405 0.01255 0.00446 0.02067 0.01586 1.10445 0.88488 0.22604 0.23314 0.17030 0.75833 0.52461 0.53013 0.43662 0.40493 0.20904 0.20420 0.35243 -0.35848 -0.10582 -0.30876 -0.02318 0.00461 0.01122 0.01016 0.02313 0.02340 1.10443 0.88469 0.23377 0.23330 0.16971 0.75668 0.52604 0.52524 0.43427 0.45746 0.23728 0.17022 0.35902 0.33805 0.15054 0.05678 0.01366 0.00406 0.00621 0.00913 0.01799 0.02027 1.10439 0.88472 0.23519 0.23195 0.17209 0.75388 0.53177 0.52323 0.43981 0.45058 0.13324 0.24106 0.35964 0.16015 -0.04119 0.13464 0.03276 0.00386 0.01082 0.00447 0.02196 0.01683 1.10439 0.88468 0.23704 0.23319 0.16980 0.76187 0.53448 0.52867 0.44171 0.38249 0.17358 0.19464 0.34689 -0.28583 -0.14591 -0.13408 -0.04282 0.00499 0.01536 0.01028 0.02940 0.01831 0.27068 0.48872 0.04355 -0.02736 0.00435 0.01490 0.00619 0.27221 0.49112 0.03261 -0.03108 0.01201 0.00673 0.00581 0.27106 0.49324 0.02216 -0.03799 0.00420 0.01471 0.00604 1.09545 0.89588 0.25592 0.26589 0.26052 0.86434 0.60319 0.61913 0.60768 0.69241 0.37924 0.41358 0.42180 -0.33892 -0.08688 -0.10398 -0.03439 0.00847 0.00612 0.00720 0.00871 0.00811 0.26944 0.48938 0.02291 -0.08004 0.00569 0.01350 0.00633 1.13166 0.85528 0.16066 0.17959 0.16994 0.58489 0.35207 0.38349 0.38535 0.35263 0.09694 0.29936 0.23114 0.05423 -0.00058 -0.02354 0.02640 0.01131 0.00762 0.01467 0.01782 0.00845 1.10440 0.88483 0.23456 0.19840 0.20254 0.74226 0.55064 0.48498 0.49020 0.52363 0.35144 0.21493 0.24970 0.09815 0.00426 0.01517 -0.00769 0.01295 0.00461 0.01640 0.00990 0.01214 0.27026 0.47459 -0.00042 -0.02258 0.00476 0.00483 0.01191 0.26923 0.45145 0.01668 0.05486 0.01460 0.00434 0.00397 0.27198 0.47661 0.04142 0.01697 0.00785 0.00984 0.00411 1.10424 0.88503 0.20956 0.21779 0.21979 0.73176 0.51019 0.51823 0.52217 0.48887 0.23257 0.30980 0.35943 0.19235 0.01035 0.01647 0.02430 0.00935 0.01024 0.00501 0.01048 0.00913 0.27081 0.48347 0.05505 0.00091 0.00452 0.01226 0.00602 0.26890 0.48125 0.02467 -0.00196 0.00570 0.00504 0.01205 0.27077 0.48109 0.05461 0.00430 0.00898 0.00629 0.00753 0.25671 0.54108 0.26965 0.01996 0.00316 0.00374 0.00580 0.25845 0.54862 0.27161 -0.01674 0.00355 0.00649 0.00295 0.25591 0.54396 0.29230 0.01290 0.00233 0.00414 0.00569 0.26439 0.37334 -0.05070 -0.04338 0.00786 0.00903 0.01976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C H H H N H B C H H H C H H H H H H H -0.336951 0.330524 -0.602652 -0.540261 0.684639 -0.708794 -0.405857 0.536862 0.198972 0.210594 0.226600 0.150514 0.272783 -0.299411 -0.398380 0.256653 0.184884 0.171222 -0.597092 0.166968 0.204326 0.166427 -0.100105 -0.074928 -0.117225 0.419688 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 39 40 41 42 43 44 45 46 47 48 O O O O O V V V V V -0.386725 -0.358223 -0.357313 -0.348514 -0.293398 0.019151 0.025749 0.034181 0.045358 0.049809 1.257986 1.117624 0.896585 0.765643 1.131205 1.215759 1.093318 0.271002 0.171732 0.186420 4.668676427893D+02 -9.4785 -3.4286 -0.7726 10.1091 -108.8219 -62.5239 -77.1420 -6.0286 -4.7758 -1.9127 -25.9926 20.3054 5.6873 -6.0286 -4.7758 -1.9127 -252.6272 -6.5232 -12.4850 -12.0254 -17.1728 -25.3909 -14.0856 -8.9577 -8.0832 1.6382 -3307.9631 -620.9035 -163.9641 -80.8327 -112.4364 -37.8051 -11.2640 -44.7934 -4.6476 -536.0001 -501.5460 -149.2408 -10.7915 -14.7867 -12.6307 0 -469.0094999 7.014E-9 2.209E-6 -19.3248745,15.0965317,4.2283428,-4.4821324,-3.5507201,-1.4220747 C01 [X(C10H14B1N1)] -3.7291152 -1.3489158 -0.3039654 0.000000485 0.000000347 -0.000002915 -0.000000156 -0.000000495 -0.000000883 -0.000000714 -0.000000674 0.000000228 0.000002158 -0.000000185 0.000001509 -0.000001266 0.000001533 0.000006095 -0.000000675 -0.000000376 0.000003513 0.000000072 -0.000000813 0.000001452 0.000000223 0.000000682 0.000002419 0.000000683 -0.000000320 -0.000000556 -0.000000759 0.000000097 0.000005203 -0.000000851 0.000000177 0.000004032 0.000000580 -0.000000815 -0.000003221 0.000000064 0.000000408 0.000000298 -0.000000761 0.000001640 -0.000005353 -0.000001755 0.000001804 -0.000002396 -0.000001806 0.000001177 -0.000002262 -0.000000134 0.000000547 -0.000004640 -0.000000528 -0.000000068 -0.000002931 0.000001084 0.000000563 0.000000308 -0.000000020 -0.000001917 0.000003709 0.000002095 -0.000000963 0.000004404 -0.000001675 -0.000000093 0.000006206 -0.000000588 0.000000322 -0.000003908 0.000000128 -0.000000283 -0.000002952 0.000002722 -0.000000469 -0.000005719 0.000001393 -0.000001825 -0.000001641 144.92469999999997 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s14;s12;/rC:2.2426,.4462,.2022;1.4328,1.4962,.0007;-.0403,-.267,.1842;-1.2106,-.9895,.2336;-2.4122,-.2916,.0683;-2.3634,1.0896,-.1458;-1.1656,1.7976,-.1922;.0265,1.1038,-.0226;-1.2146,-2.062,.3977;-3.2963,1.6272,-.2818;-1.1659,2.868,-.3608;1.3285,-.7697,.3113;1.7933,2.5089,-.1076;3.8014,.1815,.4097;1.6744,-1.8275,-.6822;1.5415,-1.4017,-1.6749;2.7149,-2.1031,-.5298;1.0137,-2.6808,-.5383;-3.7311,-1.0149,.1487;-3.6431,-2.0436,-.2072;-4.0907,-1.051,1.1817;-4.4937,-.5122,-.4491;4.2606,-.3909,-.5725;4.3642,1.2447,.5908;3.9199,-.5609,1.3861;1.4888,-1.1491,1.2468; Gaussian 16 GINC-IRENE4626 PENASFRA h_indole_h2 ES64L-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 0 0 0 144.92469999999997 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,12/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s14;s12;/rC:2.2426,.4462,.2022;1.4328,1.4962,.0007;-.0403,-.267,.1842;-1.2106,-.9895,.2336;-2.4122,-.2916,.0683;-2.3634,1.0896,-.1458;-1.1656,1.7976,-.1922;.0265,1.1038,-.0226;-1.2146,-2.062,.3977;-3.2963,1.6272,-.2818;-1.1659,2.868,-.3608;1.3285,-.7697,.3113;1.7933,2.5089,-.1076;3.8014,.1815,.4097;1.6744,-1.8275,-.6822;1.5415,-1.4017,-1.6749;2.7149,-2.1031,-.5298;1.0137,-2.6808,-.5383;-3.7311,-1.0149,.1487;-3.6431,-2.0436,-.2072;-4.0907,-1.051,1.1817;-4.4937,-.5122,-.4491;4.2606,-.3909,-.5725;4.3642,1.2447,.5908;3.9199,-.5609,1.3861;1.4888,-1.1491,1.2468; h_indole_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 26 23 24 25 16 17 18 20 21 22 1.3412 1.5251 1.5947 1.4602 1.0804 1.3762 1.388 1.4637 1.3994 1.085 1.3985 1.5063 1.3922 1.0853 1.3896 1.0836 1.4919 1.0222 1.2261 1.2165 1.2322 1.0883 1.0871 1.0888 1.0921 1.0944 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 23 23 24 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 26 15 26 26 23 24 25 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 105.8442 137.7048 116.3749 111.932 123.1881 124.8669 124.3882 127.721 107.884 117.6525 121.8387 120.5085 118.73 120.4005 120.8575 122.5041 118.5866 118.9093 118.6921 120.4885 120.8192 108.0224 133.9445 118.0317 106.2909 112.2525 105.5086 113.7362 110.7107 108.0518 109.8374 109.0546 107.2846 110.7344 108.5068 111.3553 107.5583 107.9579 109.0843 110.1224 110.6776 111.3198 111.3719 110.7279 111.1822 107.6325 108.1557 107.61 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 8 13 8 13 3 15 26 3 15 26 23 24 25 23 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 26 1 15 26 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 0.6694 179.4147 -175.8556 2.8898 -1.4192 123.5186 -119.0298 175.9712 -59.091 58.3607 -110.3631 11.1566 131.8841 73.3687 -165.1116 -44.3841 0.3717 179.9207 -178.3486 1.2004 -0.2203 179.9809 -179.1479 1.0532 179.605 -0.0271 -1.2862 179.0816 -179.2687 56.7103 -65.1701 1.6612 -122.3598 115.7597 0.4271 -178.3282 -179.7712 1.4735 -0.4158 179.5094 178.3336 -1.7412 -31.5025 88.2253 -152.1999 149.769 -90.5033 29.0716 0.1661 179.9622 -179.7589 0.0372 -179.4564 0.0578 0.7482 -179.7376 -61.7085 57.0991 178.2004 59.0229 177.8305 -61.0682 -177.6345 -58.8269 62.2744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00239 0.00297 0.00591 0.00913 0.01073 0.01546 0.01700 0.01735 0.01990 0.02091 0.02208 0.02656 0.02814 0.02964 0.03852 0.04271 0.04498 0.04683 0.04759 0.04835 0.05638 0.05852 0.05874 0.09435 0.10065 0.10655 0.11293 0.11305 0.11710 0.12191 0.12268 0.12510 0.13173 0.13661 0.14470 0.14744 0.17230 0.17863 0.18317 0.18608 0.19114 0.19305 0.19569 0.19823 0.20637 0.21114 0.21901 0.23031 0.25135 0.27679 0.30408 0.31973 0.32827 0.33605 0.33783 0.34259 0.34716 0.35181 0.35461 0.35853 0.35893 0.36175 0.36346 0.37270 0.39537 0.42149 0.43478 0.46328 0.48573 0.51755 0.55442 Angle between quadratic step and forces= 77.63 degrees. 1 2 0.00004118 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.53454 2.88195 3.01363 2.75939 2.04163 2.60059 2.62288 2.76604 2.64448 2.05043 2.64274 2.84653 2.63088 2.05083 2.62605 2.04770 2.81929 1.93160 2.31693 2.29886 2.32859 2.05655 2.05435 2.05747 2.06371 2.06820 2.06280 1.84733 2.40340 2.03112 1.95358 2.15004 2.17934 2.17098 2.22915 1.88293 2.05342 2.12649 2.10327 2.07223 2.10139 2.10936 2.13810 2.06973 2.07536 2.07157 2.10292 2.10869 1.88535 2.33777 2.06004 1.85513 1.95918 1.84147 1.98507 1.93227 1.88586 1.91702 1.90336 1.87247 1.93268 1.89380 1.94352 1.87725 1.88422 1.90388 1.92200 1.93169 1.94290 1.94381 1.93257 1.94050 1.87854 1.88767 1.87815 0.01168 3.13138 -3.06926 0.05044 -0.02477 2.15581 -2.07746 3.07128 -1.03133 1.01859 -1.92620 0.19472 2.30181 1.28053 -2.88174 -0.77465 0.00649 3.14021 -3.11277 0.02095 -0.00384 3.14126 -3.12672 0.01838 3.13470 -0.00047 -0.02245 3.12556 -3.12883 0.98978 -1.13743 0.02899 -2.13558 2.02039 0.00745 -3.11241 -3.13760 0.02572 -0.00726 3.13303 3.11251 -0.03039 -0.54982 1.53982 -2.65639 2.61396 -1.57958 0.50739 0.00290 3.14093 -3.13738 0.00065 -3.13210 0.00101 0.01306 -3.13701 -1.07702 0.99657 3.11018 1.03014 3.10373 -1.06584 -3.10031 -1.02672 1.08689 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00005 0.00004 0.00004 0.00006 0.00005 0.00000 0.00003 0.00001 0.00004 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00011 -0.00013 -0.00014 -0.00013 -0.00015 -0.00016 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00005 0.00004 0.00004 0.00006 0.00005 0.00000 0.00003 0.00001 0.00004 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00011 -0.00013 -0.00014 -0.00013 -0.00015 -0.00016 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 2.53454 2.88195 3.01362 2.75939 2.04163 2.60058 2.62288 2.76605 2.64448 2.05042 2.64274 2.84653 2.63088 2.05083 2.62605 2.04770 2.81929 1.93160 2.31692 2.29885 2.32858 2.05655 2.05435 2.05747 2.06371 2.06820 2.06280 1.84733 2.40339 2.03114 1.95358 2.15003 2.17934 2.17098 2.22915 1.88293 2.05343 2.12649 2.10327 2.07223 2.10137 2.10937 2.13810 2.06973 2.07536 2.07157 2.10292 2.10869 1.88535 2.33778 2.06004 1.85512 1.95918 1.84148 1.98507 1.93227 1.88586 1.91703 1.90336 1.87248 1.93269 1.89378 1.94350 1.87725 1.88422 1.90388 1.92200 1.93169 1.94289 1.94381 1.93255 1.94051 1.87853 1.88769 1.87814 0.01168 3.13137 -3.06925 0.05043 -0.02477 2.15580 -2.07747 3.07127 -1.03134 1.01858 -1.92617 0.19477 2.30185 1.28056 -2.88168 -0.77460 0.00649 3.14024 -3.11276 0.02099 -0.00385 3.14124 -3.12671 0.01837 3.13471 -0.00049 -0.02245 3.12554 -3.12884 0.98978 -1.13744 0.02900 -2.13558 2.02040 0.00747 -3.11242 -3.13757 0.02573 -0.00727 3.13302 3.11252 -0.03038 -0.54993 1.53969 -2.65653 2.61383 -1.57973 0.50723 0.00289 3.14094 -3.13738 0.00066 -3.13211 0.00103 0.01304 -3.13701 -1.07704 0.99655 3.11016 1.03012 3.10370 -1.06587 -3.10033 -1.02675 1.08686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000211 0.000041 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.814705e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 26 23 24 25 16 17 18 20 21 22 1.3412 1.5251 1.5947 1.4602 1.0804 1.3762 1.388 1.4637 1.3994 1.085 1.3985 1.5063 1.3922 1.0853 1.3896 1.0836 1.4919 1.0222 1.2261 1.2165 1.2322 1.0883 1.0871 1.0888 1.0921 1.0944 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 23 23 24 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 26 15 26 26 23 24 25 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 105.8442 137.7048 116.3749 111.932 123.1881 124.8669 124.3882 127.721 107.884 117.6525 121.8387 120.5085 118.73 120.4005 120.8575 122.5041 118.5866 118.9093 118.6921 120.4885 120.8192 108.0224 133.9445 118.0317 106.2909 112.2525 105.5086 113.7362 110.7107 108.0518 109.8374 109.0546 107.2846 110.7344 108.5068 111.3553 107.5583 107.9579 109.0843 110.1224 110.6776 111.3198 111.3719 110.7279 111.1822 107.6325 108.1557 107.61 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.341223 0.000000 2.391796 2.304940 0.000000 3.739837 3.635970 1.376170 0.000000 4.714771 4.240824 2.374811 1.399397 0.000000 4.663714 3.820738 2.710340 2.407378 1.398478 0.000000 3.687472 2.622910 2.381277 2.819771 2.446714 1.392203 0.000000 2.322515 1.460206 1.387968 2.444977 2.811143 2.393121 1.389648 0.000000 4.275688 4.452796 2.155589 1.085038 2.162706 3.398203 3.904750 3.426317 0.000000 5.683998 4.739297 3.795573 3.385696 2.141473 1.085251 2.139345 3.373691 4.290185 0.000000 4.218922 2.960628 3.375209 3.903258 3.423493 2.154814 1.083598 2.155983 4.988271 2.466672 0.000000 1.525062 2.289454 1.463728 2.549737 3.778929 4.158835 3.614528 2.305803 2.853934 5.242635 4.461611 0.000000 2.133653 1.080382 3.339628 4.623681 5.055676 4.392551 3.044397 2.259014 5.495115 5.168331 2.991609 3.337743 0.000000 1.594742 2.739767 3.874436 5.149991 6.240958 6.256097 5.257908 3.909979 5.494920 7.276387 5.699552 2.651393 3.117206 0.000000 2.504959 3.401762 2.475137 3.140743 4.429754 5.010108 4.631095 3.426886 3.093162 6.066562 5.497086 1.491905 4.375905 3.122922 0.000000 2.725757 3.349238 2.691842 3.374349 4.461229 4.877780 4.445434 3.361982 3.511078 5.875274 5.223640 2.095171 4.220451 3.458240 1.088280 0.000000 2.694091 3.857553 3.387117 4.151191 5.470515 6.010839 5.512521 4.215393 4.037677 7.078931 6.308788 2.099454 4.722110 2.698665 1.087117 1.783313 0.000000 3.440461 4.232468 2.731202 2.898934 4.220549 5.076871 4.992497 3.945128 2.494839 6.099230 5.964136 2.115034 5.265569 4.106466 1.088765 1.790683 1.796633 0.000000 6.149941 5.743916 3.765888 2.522045 1.506318 2.526986 3.821977 4.317083 2.737006 2.711980 4.681481 5.068089 6.557526 7.631371 5.529014 5.592388 6.572296 5.075430 0.000000 6.403757 6.191785 4.036021 2.687523 2.158829 3.384942 4.570855 4.837996 2.502806 3.687876 5.503069 5.158357 7.091525 7.794428 5.343105 5.426467 6.366497 4.711876 1.092066 0.000000 6.581102 6.196088 4.244376 3.032750 2.152618 3.054129 4.307919 4.800475 3.147802 3.153700 5.127621 5.495812 6.996896 8.024976 6.108473 6.324899 7.095910 5.627537 1.094443 1.764793 0.000000 6.835166 6.273648 4.504804 3.387127 2.156114 2.682418 4.059166 4.819230 3.724437 2.457362 4.744206 5.877236 6.983513 8.368236 6.311082 6.222298 7.382491 5.919624 1.091587 1.768356 1.764153 0.000000 2.318076 3.447692 4.368779 5.562555 6.704241 6.800873 5.863279 4.523784 5.806188 7.827133 6.333387 3.085759 3.835693 1.226065 2.960444 3.103322 2.307109 3.973321 8.048369 8.082946 8.559020 8.755993 0.000000 2.299953 3.000749 4.674431 6.016387 6.967947 6.769583 5.612241 4.383115 6.488026 7.719467 5.841382 3.653932 2.948773 1.216502 4.277128 4.483773 3.896648 5.283016 8.416280 8.692896 8.780871 9.090058 2.009779 0.000000 2.286774 3.512390 4.149047 5.275785 6.473409 6.674686 5.823771 4.462596 5.440011 7.722918 6.377634 2.813241 4.022106 1.232235 3.305208 3.966514 2.738792 4.079632 7.763696 7.869996 8.028186 8.611553 1.995180 2.022378 0.000000 2.050426 2.924650 2.060471 2.887703 4.164422 4.668089 4.218999 2.970799 2.977080 5.739516 5.076313 1.022158 3.912564 2.796281 2.053214 2.933025 2.359974 2.399656 5.335854 5.408453 5.580761 6.250771 3.401055 3.798438 2.505110 0.000000 2.1399431 0.6358913 0.5105739 1 -469.009499883 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.68D-14 1.23D-09 XBig12= 9.89D+01 5.32D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.68D-14 1.23D-09 XBig12= 7.79D+00 4.41D-01. 78 vectors produced by pass 2 Test12= 1.68D-14 1.23D-09 XBig12= 1.75D-01 5.51D-02. 78 vectors produced by pass 3 Test12= 1.68D-14 1.23D-09 XBig12= 1.67D-03 3.81D-03. 78 vectors produced by pass 4 Test12= 1.68D-14 1.23D-09 XBig12= 1.38D-05 3.50D-04. 78 vectors produced by pass 5 Test12= 1.68D-14 1.23D-09 XBig12= 8.77D-08 2.08D-05. 78 vectors produced by pass 6 Test12= 1.68D-14 1.23D-09 XBig12= 5.34D-10 1.76D-06. 30 vectors produced by pass 7 Test12= 1.68D-14 1.23D-09 XBig12= 3.05D-12 1.66D-07. 3 vectors produced by pass 8 Test12= 1.68D-14 1.23D-09 XBig12= 1.77D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 579 with 81 vectors. Isotropic polarizability for W= 0.000000 168.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 39 40 41 42 43 44 45 46 47 48 O O O O O V V V V V -0.386725 -0.358223 -0.357313 -0.348514 -0.293398 0.019151 0.025749 0.034181 0.045358 0.049809 1.257986 1.117626 0.896583 0.765643 1.131205 1.215759 1.093319 0.271002 0.171732 0.186420 4.668676427964D+02 PT20048.200S 2023-03-12T21:19:32.000 -10.31820 -10.31687 -10.30785 -10.30601 -10.29204 -10.29150 -6.74487 -1.13864 -0.98919 -0.92983 -0.87648 -0.87033 -0.82218 -0.79489 -0.74214 -0.70284 -0.69812 -0.65796 -0.61991 -0.59522 -0.58241 -0.56001 -0.55046 -0.53954 -0.52449 -0.51404 -0.50949 -0.48938 -0.48295 -0.47715 -0.46017 -0.44543 -0.40580 -0.38673 -0.35822 -0.35731 -0.34851 -0.29340 0.01915 0.02575 0.03418 0.04536 0.04981 0.05495 0.06624 0.06866 0.07384 0.07637 0.08919 0.08989 0.09227 0.10365 0.10807 0.11073 0.11540 0.11871 0.12691 0.12778 0.13274 0.13594 0.14396 0.15002 0.15305 0.15920 0.16223 0.16395 0.16601 0.16759 0.17238 0.17664 0.18079 0.18413 0.18982 0.19176 0.19821 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-0.85664 -1.69215 -0.00413 -0.00123 -0.00125 -0.00028 -0.00324 -0.00027 -0.00314 0.00232 0.00064 0.00089 -0.00141 -0.00209 -0.00030 -0.00222 -0.00021 0.00558 0.00098 0.00200 0.00268 0.00341 0.00181 0.00311 -0.00202 0.00190 -0.00048 0.00184 -0.00207 -0.00547 -0.00413 -0.00704 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 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 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10497 0.88417 0.24181 0.18527 0.16527 0.78896 0.54771 0.43874 0.41209 0.54404 0.18154 0.10749 0.33197 0.28292 0.04340 0.03920 -0.03526 0.00576 0.01206 0.00888 0.01337 0.03259 1.10435 0.88465 0.22040 0.24055 0.18282 0.74829 0.51553 0.52204 0.46106 0.47575 0.14629 0.22616 0.37774 -0.70599 0.16156 0.03097 0.02195 0.00436 0.00822 0.00690 0.01891 0.01697 1.10440 0.88462 0.20182 0.23993 0.19576 0.75483 0.47776 0.53323 0.48933 0.40562 0.01947 0.18348 0.38250 0.25614 0.15553 0.17267 0.05839 0.00647 0.01103 0.01188 0.03021 0.02757 1.10437 0.88467 0.23573 0.23089 0.17571 0.75306 0.53063 0.51953 0.44735 0.44839 0.14305 0.26737 0.36084 0.18868 -0.02696 0.20523 0.01413 0.00405 0.01255 0.00446 0.02067 0.01586 1.10445 0.88488 0.22604 0.23314 0.17030 0.75833 0.52461 0.53013 0.43662 0.40493 0.20904 0.20420 0.35243 -0.35848 -0.10582 -0.30876 -0.02318 0.00461 0.01122 0.01016 0.02313 0.02340 1.10443 0.88469 0.23377 0.23330 0.16971 0.75668 0.52604 0.52524 0.43427 0.45746 0.23728 0.17022 0.35902 0.33805 0.15054 0.05678 0.01366 0.00406 0.00621 0.00913 0.01799 0.02027 1.10439 0.88472 0.23519 0.23195 0.17209 0.75388 0.53177 0.52323 0.43981 0.45058 0.13324 0.24106 0.35964 0.16015 -0.04119 0.13464 0.03276 0.00386 0.01082 0.00447 0.02196 0.01683 1.10439 0.88468 0.23704 0.23319 0.16980 0.76187 0.53448 0.52867 0.44171 0.38249 0.17358 0.19464 0.34689 -0.28583 -0.14591 -0.13408 -0.04282 0.00499 0.01536 0.01028 0.02940 0.01831 0.27068 0.48872 0.04355 -0.02736 0.00435 0.01490 0.00619 0.27221 0.49112 0.03261 -0.03108 0.01201 0.00673 0.00581 0.27106 0.49324 0.02216 -0.03799 0.00420 0.01471 0.00604 1.09545 0.89588 0.25592 0.26589 0.26052 0.86434 0.60319 0.61913 0.60768 0.69241 0.37924 0.41358 0.42180 -0.33892 -0.08688 -0.10398 -0.03439 0.00847 0.00612 0.00720 0.00871 0.00811 0.26944 0.48938 0.02291 -0.08004 0.00569 0.01350 0.00633 1.13166 0.85528 0.16066 0.17959 0.16994 0.58489 0.35207 0.38349 0.38535 0.35263 0.09694 0.29936 0.23114 0.05423 -0.00058 -0.02354 0.02640 0.01131 0.00762 0.01467 0.01782 0.00845 1.10440 0.88483 0.23456 0.19840 0.20254 0.74226 0.55064 0.48498 0.49020 0.52363 0.35144 0.21493 0.24970 0.09815 0.00426 0.01517 -0.00769 0.01295 0.00461 0.01640 0.00990 0.01214 0.27026 0.47459 -0.00042 -0.02258 0.00476 0.00483 0.01191 0.26923 0.45145 0.01668 0.05486 0.01460 0.00434 0.00397 0.27198 0.47661 0.04142 0.01697 0.00785 0.00984 0.00411 1.10424 0.88503 0.20956 0.21779 0.21979 0.73176 0.51019 0.51823 0.52217 0.48887 0.23257 0.30980 0.35943 0.19235 0.01035 0.01647 0.02430 0.00935 0.01024 0.00501 0.01048 0.00913 0.27081 0.48347 0.05505 0.00091 0.00452 0.01226 0.00602 0.26890 0.48125 0.02467 -0.00196 0.00570 0.00504 0.01205 0.27077 0.48109 0.05461 0.00430 0.00898 0.00629 0.00753 0.25671 0.54108 0.26965 0.01996 0.00316 0.00374 0.00580 0.25845 0.54862 0.27161 -0.01674 0.00355 0.00649 0.00295 0.25591 0.54396 0.29230 0.01290 0.00233 0.00414 0.00569 0.26439 0.37334 -0.05070 -0.04338 0.00786 0.00903 0.01976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C H H H N H B C H H H C H H H H H H H -0.336950 0.330525 -0.602652 -0.540261 0.684639 -0.708794 -0.405857 0.536862 0.198972 0.210594 0.226601 0.150514 0.272783 -0.299411 -0.398380 0.256653 0.184884 0.171222 -0.597092 0.166968 0.204326 0.166427 -0.100105 -0.074928 -0.117225 0.419688 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 C C C C C C C C N B C C -0.336950 0.603307 -0.602652 -0.341289 0.684639 -0.498200 -0.179257 0.536862 0.570202 -0.591669 0.214379 -0.059371 -0.00000 233.979 -4.121 165.241 4.682 -6.123 104.995 190.643 -5.483 167.323 3.754 -8.550 110.704 -10.6964 -0.0006 -0.0004 0.0003 9.8956 18.9421 49.4240 77.4836 129.1820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4026 77.4219 129.1594 153.6054 187.2188 212.9111 234.2424 291.3304 318.1536 328.1579 364.0405 426.9399 435.9754 485.2196 560.1290 573.8781 596.1205 654.2457 744.9360 758.9001 770.3314 838.4489 842.4101 859.3856 865.3118 904.8264 915.0685 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