Gaussian 16 GINC-IRENE5773 PENASFRA h_quinoline_prot 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) optcyc=300 scfcyc=300 132.914 1 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHNBHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s16;/rC:-2.2937,-.3059,-.0765;-1.3967,.7439,-.0346;-.0383,.3352,-.006;.4034,-1.012,.0037;-.5805,-2.0291,-.0315;-1.9002,-1.6666,-.0752;-3.3542,-.0769,-.1059;1.7892,-1.2572,.0513;-.2758,-3.0692,-.0237;-2.6651,-2.435,-.1059;2.6949,-.2183,.0833;2.2188,1.0898,.0575;2.1424,-2.2831,.0626;3.7606,-.3951,.1206;2.866,1.9564,.0653;.916,1.3142,.0162;-1.7617,2.3167,.0353;-1.5175,2.7127,1.174;-2.929,2.5115,-.2469;.5283,2.262,-.0365; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_quinoline_prot.log nprocshared=128 mem=30GB chk=h_quinoline_prot.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=1,96=20/1 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=1,96=20/1 99/9=1/99 h_quinoline_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 20 18 19 1.3815 1.4165 1.0853 1.4188 1.6161 1.4178 1.3674 1.4155 1.4081 1.3692 1.0838 1.0847 1.3787 1.085 1.3923 1.0809 1.0816 1.3226 1.0254 1.23 1.2167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 20 20 18 19 19 123.3383 118.3528 118.3079 113.7885 126.4546 119.718 124.8976 117.5326 117.5697 117.7763 118.1811 124.0423 118.7182 119.5957 121.6862 121.4731 118.9873 119.5392 121.0726 119.0348 119.8926 118.875 121.6822 119.4413 123.2271 119.7918 116.9807 124.5035 113.3962 122.0665 107.9717 111.2543 110.7112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 20 12 20 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 20 3 20 0.71 -176.9945 -179.6672 2.6283 0.0002 179.7654 -179.6228 0.1424 -1.0622 179.0572 176.8119 -3.0687 106.5776 -15.0975 -71.0037 167.3211 0.6794 -179.1438 -179.44 0.7368 179.2861 -2.7932 -0.6034 177.3173 0.1163 -179.9098 179.9282 -0.0979 -0.2104 179.8017 179.9784 -0.0095 -0.4407 179.7954 179.586 -0.178 -0.4876 179.96 179.5002 -0.0522 -179.09 0.656 0.4726 -179.7814 -0.103 -177.851 179.6586 1.9106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00655 0.01316 0.01365 0.01833 0.01911 0.01998 0.02076 0.02135 0.02154 0.02206 0.02234 0.02279 0.02298 0.02367 0.02409 0.02530 0.05166 0.12862 0.15088 0.15907 0.15999 0.16001 0.16013 0.16019 0.16097 0.16208 0.21819 0.22017 0.22514 0.22722 0.23383 0.23598 0.24243 0.24612 0.26654 0.27525 0.35363 0.35390 0.35436 0.35532 0.35804 0.35891 0.38642 0.41568 0.42458 0.42725 0.43443 0.44432 0.46838 0.47841 0.48748 0.50805 0.53271 0.59665 -3.86355745e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.62037 2.66613 2.04885 2.69128 2.92171 2.66964 2.58540 2.68370 2.66339 2.58146 2.04863 2.04553 2.60141 2.04864 2.62327 2.04176 2.04415 2.51122 1.91945 2.26198 2.24618 2.14605 2.06559 2.07154 2.02680 2.09137 2.16501 2.13234 2.10685 2.04399 2.06756 2.07592 2.13970 2.09934 2.07288 2.11097 2.09428 2.08910 2.09981 2.10925 2.07844 2.09549 2.06949 2.12803 2.08567 2.14773 2.10012 2.03533 2.16759 2.04015 2.07545 2.12872 2.07728 2.07719 -0.00073 3.13822 3.14094 -0.00330 0.00051 3.14133 -3.14116 -0.00034 0.00019 -3.14084 -3.13863 0.00353 -3.13476 0.00515 0.00397 -3.13931 0.00054 -3.14001 3.14159 0.00103 3.13911 -0.00211 -0.00195 3.14002 -0.00078 -3.14014 3.13973 0.00038 0.00001 3.14138 -3.14050 0.00087 0.00028 -3.14053 3.13959 -0.00123 -0.00029 3.14091 3.14153 -0.00046 -3.14101 -0.00053 0.00097 3.14145 0.00173 -3.14025 -3.14091 0.00030 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00012 -0.00007 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00004 -0.00005 0.00005 -0.00000 0.00006 -0.00013 0.00007 -0.00006 0.00011 -0.00005 -0.00002 0.00001 0.00001 0.00006 0.00002 -0.00008 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00005 -0.00003 -0.00002 0.00003 0.00012 -0.00015 -0.00016 -0.00005 0.00002 0.00013 0.00009 0.00005 -0.00009 -0.00013 0.00005 0.00003 -0.00006 -0.00009 0.00019 -0.00012 0.00031 -0.00000 0.00012 0.00019 0.00015 0.00021 -0.00008 -0.00015 -0.00011 -0.00017 -0.00020 -0.00033 -0.00027 -0.00040 -0.00017 -0.00017 -0.00010 -0.00010 0.00010 0.00014 0.00023 0.00027 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00010 0.00007 0.00013 -0.00006 0.00001 0.00000 0.00007 -0.00007 0.00003 0.00000 -0.00014 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00004 0.00010 -0.00006 0.00006 -0.00016 0.00010 0.00001 -0.00005 0.00003 -0.00008 0.00008 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00003 -0.00000 0.00004 0.00000 -0.00004 -0.00007 0.00007 0.00000 -0.00005 0.00008 -0.00002 0.00015 0.00013 -0.00008 -0.00010 -0.00006 -0.00009 0.00017 0.00014 -0.00015 -0.00013 -0.00013 -0.00010 -0.00025 -0.00002 -0.00027 -0.00004 0.00006 0.00012 0.00004 0.00010 -0.00004 0.00009 -0.00002 0.00011 0.00003 -0.00008 -0.00002 -0.00014 -0.00012 -0.00021 -0.00006 -0.00015 -0.00003 -0.00001 0.00008 0.00011 0.00006 0.00008 0.00016 0.00018 0.00009 0.00002 0.00007 -0.00000 -0.00004 -0.00017 -0.00010 -0.00024 -0.00004 0.00002 -0.00000 -0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00000 -0.00004 0.00005 -0.00000 -0.00004 0.00004 -0.00002 0.00010 -0.00008 0.00002 -0.00000 -0.00002 0.00000 0.00007 -0.00007 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00020 -0.00018 -0.00001 0.00008 -0.00006 0.00003 0.00003 -0.00004 0.00008 0.00001 -0.00010 -0.00010 -0.00019 -0.00019 -0.00006 -0.00014 0.00004 -0.00004 0.00018 0.00031 0.00018 0.00031 -0.00012 -0.00006 -0.00012 -0.00006 -0.00016 -0.00040 -0.00029 -0.00054 -0.00029 -0.00039 -0.00016 -0.00025 0.00006 0.00013 0.00031 0.00038 0.00007 0.00007 0.00017 0.00017 0.00013 0.00012 0.00013 0.00012 -0.00010 -0.00016 -0.00010 -0.00017 2.62034 2.66616 2.04885 2.69126 2.92167 2.66965 2.58539 2.68371 2.66338 2.58144 2.04865 2.04553 2.60141 2.04863 2.62328 2.04176 2.04415 2.51120 1.91945 2.26199 2.24615 2.14604 2.06560 2.07155 2.02682 2.09134 2.16502 2.13234 2.10681 2.04404 2.06756 2.07588 2.13974 2.09932 2.07298 2.11089 2.09430 2.08910 2.09979 2.10926 2.07851 2.09542 2.06951 2.12800 2.08567 2.14775 2.10011 2.03533 2.16757 2.04018 2.07544 2.12870 2.07747 2.07701 -0.00074 3.13830 3.14088 -0.00327 0.00054 3.14129 -3.14108 -0.00033 0.00010 -3.14093 -3.13882 0.00334 -3.13481 0.00501 0.00401 -3.13935 0.00072 -3.13971 -3.14141 0.00134 3.13898 -0.00216 -0.00208 3.13996 -0.00094 -3.14054 3.13944 -0.00015 -0.00028 3.14099 -3.14066 0.00062 0.00034 -3.14040 3.13990 -0.00085 -0.00021 3.14098 -3.14148 -0.00029 -3.14088 -0.00041 0.00110 3.14157 0.00163 -3.14042 -3.14101 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001195 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.923826e-08 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 20 18 19 1.3866 1.4109 1.0842 1.4242 1.5461 1.4127 1.3681 1.4202 1.4094 1.3661 1.0841 1.0824 1.3766 1.0841 1.3882 1.0805 1.0817 1.3289 1.0157 1.197 1.1886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 20 20 18 19 19 122.9599 118.3494 118.6907 116.1272 119.8267 124.0459 122.174 120.7139 117.1121 118.4625 118.9417 122.5958 120.2831 118.7673 120.9494 119.9932 119.6965 120.3102 120.8513 119.0859 120.0627 118.5729 121.9272 119.5 123.0558 120.3283 116.6159 124.1936 116.8917 118.9146 121.9668 119.0192 119.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 20 12 20 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 20 3 -0.0418 179.8065 179.9625 -0.1892 0.0292 179.985 -179.9751 -0.0194 0.0111 -179.9566 -179.8301 0.2021 -179.6083 0.2952 0.2273 -179.8691 0.0311 -179.9095 -180.0001 0.0593 179.8575 -0.1208 -0.1118 179.9099 -0.0448 -179.9165 179.8935 0.0218 0.0007 179.9878 -179.9374 0.0497 0.0162 -179.9393 179.8851 -0.0704 -0.0164 179.9608 -180.0034 -0.0262 -179.9667 -0.0306 0.0555 179.9916 0.099 -179.9232 -179.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 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0.07482 0.11426 0.00286 0.00371 0.00721 0.00555 0.01759 0.02262 0.27086 0.47960 -0.00446 -0.08080 0.01506 0.00468 0.00455 1.10456 0.88454 0.24002 0.24400 0.14392 0.77369 0.54171 0.54583 0.37912 0.45695 0.14548 0.21822 0.29625 -1.12291 -0.10418 0.00940 0.03786 0.00381 0.01061 0.00572 0.02202 0.01804 0.26950 0.48425 -0.00171 -0.03410 0.00493 0.01478 0.00508 0.27002 0.48443 -0.00774 -0.04456 0.00942 0.01003 0.00522 1.10433 0.88468 0.24081 0.23303 0.17229 0.75212 0.53896 0.52501 0.44698 0.48500 0.28897 0.14171 0.35707 0.54609 0.20771 -0.01138 -0.01152 0.00389 0.00516 0.00693 0.02199 0.01641 1.10455 0.88455 0.21911 0.25433 0.15520 0.77265 0.49231 0.56309 0.40448 0.44508 0.09036 0.19135 0.28200 -0.20694 -0.07573 0.14540 0.02013 0.00528 0.01590 0.00884 0.02506 0.02542 0.26878 0.48144 -0.01525 -0.07688 0.00531 0.01489 0.00431 0.26820 0.47841 -0.02201 -0.04580 0.01552 0.00429 0.00542 0.26814 0.47622 -0.02766 -0.06408 0.00809 0.01142 0.00461 1.09526 0.89585 0.26386 0.26690 0.27459 0.85316 0.60092 0.61125 0.62822 0.65627 0.26820 0.36360 0.52860 -0.22562 -0.11683 -0.12186 -0.04939 0.00249 0.00725 0.00185 0.01104 0.01063 1.13287 0.85390 0.22082 0.21216 0.01984 0.67620 0.43121 0.42303 0.05890 0.48948 0.31422 0.10312 0.03748 0.11964 0.01405 0.01757 0.00634 0.00627 0.00127 0.00909 0.01806 0.02027 0.26260 0.57598 0.16294 0.00223 0.00508 0.00907 0.00043 0.26263 0.55340 0.14666 -0.03962 0.01124 0.00281 0.00045 0.26110 0.38580 -0.00371 -0.01000 0.00914 0.02283 0.00979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H C H H C C H H H N B H H H -0.152033 0.179934 -0.902986 0.231090 -0.308869 -0.548564 0.310497 1.145347 0.257280 0.273180 -0.956234 0.177588 0.317400 0.295967 0.323254 0.173779 -0.185795 -0.018327 0.062432 0.325059 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.500640 -0.494928 -0.487772 -0.429933 -0.414171 -0.115014 -0.075474 -0.052048 -0.008540 0.004329 1.123858 1.183140 1.085245 1.177491 1.193409 1.361212 1.046894 1.354858 0.196025 0.161022 4.258949709475D+02 3.5440 0.3690 0.3298 3.5784 -34.8023 -41.7133 -65.1523 5.4814 1.1703 1.5700 12.4204 5.5093 -17.9297 5.4814 1.1703 1.5700 40.7140 -6.5884 -7.8244 17.9509 -2.9579 -0.9550 2.7956 6.0240 -2.6162 1.0048 -969.1182 -681.5189 -74.2373 59.0212 -0.3050 55.0095 -12.9602 -13.6970 -22.1672 -276.1802 -234.8792 -150.1058 -1.2972 1.4613 -0.4347 0 -427.739186 9.895E-9 9.502E-6 9.2342334,4.0960487,-13.3302821,4.0752657,0.8700718,1.1672464 C01 [X(C9H9B1N1)] 1.3785972 0.2628091 0.0487248 0.000006074 0.000019742 -0.000004383 0.000014838 -0.000002509 0.000006354 -0.000000054 -0.000002334 0.000003584 -0.000002370 -0.000006103 -0.000012464 0.000001459 0.000003555 -0.000000890 0.000010041 -0.000005079 -0.000009410 0.000000063 0.000001887 0.000006982 -0.000011738 -0.000002579 -0.000011356 -0.000007571 -0.000004643 -0.000030028 0.000000714 -0.000000079 -0.000005078 -0.000001858 -0.000003827 -0.000005884 -0.000004277 0.000005070 0.000009345 0.000005416 0.000004408 -0.000008802 0.000000965 -0.000002489 -0.000011109 -0.000002497 -0.000000987 -0.000000552 -0.000007469 0.000004780 -0.000005619 -0.000010219 -0.000020686 0.000023158 -0.000004044 -0.000000810 0.000019244 0.000008208 0.000011912 0.000017827 0.000004319 0.000000772 0.000019082 132.914 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHNBHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s16;/rC:-2.3162,-.3401,-.0232;-1.4177,.7128,.0596;-.0378,.3605,.0672;.3963,-.9819,-.0055;-.5835,-2.0065,-.0892;-1.9123,-1.6899,-.0976;-3.3763,-.1129,-.0311;1.7793,-1.2532,.0091;-.2558,-3.0385,-.1438;-2.6595,-2.4705,-.1604;2.6983,-.2316,.0925;2.2342,1.0748,.1619;2.115,-2.2825,-.0464;3.7621,-.4198,.1056;2.8912,1.9316,.2288;.9292,1.3251,.1469;-1.9405,2.1659,.1333;-1.1993,3.1035,.1987;-3.1135,2.3579,.123;.6134,2.2891,.1976; Gaussian 16 GINC-IRENE5773 PENASFRA h_quinoline_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.914 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHNBHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s16;/rC:-2.3162,-.3401,-.0232;-1.4177,.7128,.0596;-.0378,.3605,.0672;.3963,-.9819,-.0055;-.5835,-2.0065,-.0892;-1.9123,-1.6899,-.0976;-3.3763,-.1129,-.0311;1.7793,-1.2532,.0091;-.2558,-3.0385,-.1438;-2.6595,-2.4705,-.1604;2.6983,-.2316,.0925;2.2342,1.0748,.1619;2.115,-2.2825,-.0464;3.7621,-.4198,.1056;2.8912,1.9316,.2288;.9292,1.3251,.1469;-1.9405,2.1659,.1333;-1.1993,3.1035,.1987;-3.1135,2.3579,.123;.6134,2.2891,.1976; h_quinoline_prot 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 20 18 19 1.3866 1.4109 1.0842 1.4242 1.5461 1.4127 1.3681 1.4202 1.4094 1.3661 1.0841 1.0824 1.3766 1.0841 1.3882 1.0805 1.0817 1.3289 1.0157 1.197 1.1886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 20 20 18 19 19 122.9599 118.3494 118.6907 116.1272 119.8267 124.0459 122.174 120.7139 117.1121 118.4625 118.9417 122.5958 120.2831 118.7673 120.9494 119.9932 119.6965 120.3102 120.8513 119.0859 120.0627 118.5729 121.9272 119.5 123.0558 120.3283 116.6159 124.1936 116.8917 118.9146 121.9668 119.0192 119.014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 20 12 20 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 20 3 20 -0.0418 179.8065 179.9625 -0.1892 0.0292 179.985 -179.9751 -0.0194 0.0111 -179.9566 -179.8301 0.2021 -179.6083 0.2952 0.2273 -179.8691 0.0311 -179.9095 179.9999 0.0593 179.8575 -0.1208 -0.1118 179.9099 -0.0448 -179.9165 179.8935 0.0218 0.0007 179.9878 -179.9374 0.0497 0.0162 -179.9393 179.8851 -0.0704 -0.0164 179.9608 179.9966 -0.0262 -179.9667 -0.0306 0.0555 179.9916 0.099 -179.9232 -179.9609 0.0169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00705 0.01076 0.01301 0.01550 0.01680 0.01838 0.02050 0.02229 0.02298 0.02442 0.02522 0.02623 0.02783 0.02947 0.03035 0.03172 0.05173 0.08643 0.10971 0.11193 0.11281 0.12098 0.12138 0.12702 0.13092 0.13396 0.17549 0.18438 0.19506 0.20268 0.20620 0.20933 0.23064 0.23873 0.24909 0.26936 0.27641 0.29400 0.36103 0.36405 0.36451 0.36626 0.37050 0.37309 0.38594 0.40108 0.41505 0.44868 0.45766 0.47469 0.48676 0.51179 0.52357 0.55288 Angle between quadratic step and forces= 60.77 degrees. 1 2 0.00027571 0.00000005 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.62037 2.66613 2.04885 2.69128 2.92171 2.66964 2.58540 2.68370 2.66339 2.58146 2.04863 2.04553 2.60141 2.04864 2.62327 2.04176 2.04415 2.51122 1.91945 2.26198 2.24618 2.14605 2.06559 2.07154 2.02680 2.09137 2.16501 2.13234 2.10685 2.04399 2.06756 2.07592 2.13970 2.09934 2.07288 2.11097 2.09428 2.08910 2.09981 2.10925 2.07844 2.09549 2.06949 2.12803 2.08567 2.14773 2.10012 2.03533 2.16759 2.04015 2.07545 2.12872 2.07728 2.07719 -0.00073 3.13822 3.14094 -0.00330 0.00051 3.14133 -3.14116 -0.00034 0.00019 -3.14084 -3.13863 0.00353 -3.13476 0.00515 0.00397 -3.13931 0.00054 -3.14001 3.14159 0.00103 3.13911 -0.00211 -0.00195 3.14002 -0.00078 -3.14014 3.13973 0.00038 0.00001 3.14138 -3.14050 0.00087 0.00028 -3.14053 3.13959 -0.00123 -0.00029 3.14091 3.14153 -0.00046 -3.14101 -0.00053 0.00097 3.14145 0.00173 -3.14025 -3.14091 0.00030 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00005 -0.00001 -0.00005 0.00006 -0.00002 0.00011 -0.00009 0.00002 -0.00000 -0.00002 0.00001 0.00009 -0.00010 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00017 -0.00016 -0.00007 -0.00001 -0.00007 -0.00001 0.00010 0.00005 0.00010 0.00005 -0.00011 -0.00011 -0.00017 -0.00017 0.00005 -0.00002 0.00011 0.00004 0.00025 0.00038 0.00026 0.00038 -0.00011 0.00008 -0.00011 0.00008 -0.00022 -0.00049 -0.00035 -0.00062 -0.00040 -0.00055 -0.00027 -0.00042 0.00005 0.00010 0.00032 0.00037 0.00014 0.00014 0.00028 0.00029 0.00016 0.00014 0.00016 0.00014 -0.00016 -0.00035 -0.00017 -0.00037 -0.00004 0.00002 -0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00005 -0.00001 -0.00005 0.00006 -0.00002 0.00011 -0.00009 0.00002 -0.00000 -0.00002 0.00001 0.00009 -0.00010 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00017 -0.00016 -0.00007 -0.00001 -0.00007 -0.00001 0.00010 0.00005 0.00010 0.00005 -0.00011 -0.00011 -0.00017 -0.00017 0.00005 -0.00002 0.00011 0.00004 0.00025 0.00038 0.00026 0.00038 -0.00011 0.00008 -0.00011 0.00008 -0.00022 -0.00049 -0.00035 -0.00062 -0.00040 -0.00055 -0.00027 -0.00042 0.00005 0.00010 0.00032 0.00037 0.00014 0.00014 0.00028 0.00029 0.00016 0.00014 0.00016 0.00014 -0.00016 -0.00035 -0.00017 -0.00037 2.62034 2.66615 2.04885 2.69125 2.92169 2.66966 2.58539 2.68371 2.66338 2.58145 2.04865 2.04553 2.60141 2.04863 2.62327 2.04176 2.04414 2.51121 1.91945 2.26198 2.24615 2.14604 2.06559 2.07155 2.02681 2.09134 2.16503 2.13235 2.10679 2.04404 2.06755 2.07587 2.13976 2.09931 2.07299 2.11088 2.09430 2.08910 2.09979 2.10927 2.07853 2.09539 2.06951 2.12800 2.08568 2.14775 2.10011 2.03532 2.16757 2.04018 2.07543 2.12870 2.07745 2.07703 -0.00080 3.13820 3.14086 -0.00332 0.00061 3.14138 -3.14106 -0.00029 0.00009 -3.14095 -3.13880 0.00336 -3.13471 0.00513 0.00408 -3.13926 0.00080 -3.13964 -3.14134 0.00142 3.13900 -0.00202 -0.00207 3.14010 -0.00101 -3.14062 3.13938 -0.00023 -0.00039 3.14083 -3.14077 0.00045 0.00034 -3.14043 3.13991 -0.00086 -0.00015 3.14104 -3.14137 -0.00017 -3.14085 -0.00039 0.00113 3.14159 0.00157 -3.14060 -3.14108 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001632 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.180697e-08 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 20 18 19 1.3866 1.4109 1.0842 1.4242 1.5461 1.4127 1.3681 1.4202 1.4094 1.3661 1.0841 1.0824 1.3766 1.0841 1.3882 1.0805 1.0817 1.3289 1.0157 1.197 1.1886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 20 20 18 19 19 122.9599 118.3494 118.6907 116.1272 119.8267 124.0459 122.174 120.7139 117.1121 118.4625 118.9417 122.5958 120.2831 118.7673 120.9494 119.9932 119.6965 120.3102 120.8513 119.0859 120.0627 118.5729 121.9272 119.5 123.0558 120.3283 116.6159 124.1936 116.8917 118.9146 121.9668 119.0192 119.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 20 12 20 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 20 3 -0.0418 179.8065 179.9625 -0.1892 0.0292 179.985 -179.9751 -0.0194 0.0111 -179.9566 -179.8301 0.2021 -179.6083 0.2952 0.2273 -179.8691 0.0311 -179.9095 -180.0001 0.0593 179.8575 -0.1208 -0.1118 179.9099 -0.0448 -179.9165 179.8935 0.0218 0.0007 179.9878 -179.9374 0.0497 0.0162 -179.9393 179.8851 -0.0704 -0.0164 179.9608 -180.0034 -0.0262 -179.9667 -0.0306 0.0555 179.9916 0.099 -179.9232 -179.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.386642 0.000000 2.385432 1.424162 0.000000 2.787484 2.483277 1.412711 0.000000 2.404894 2.848214 2.434112 1.420155 0.000000 1.410857 2.458049 2.782990 2.416509 1.366050 0.000000 1.084206 2.127453 3.373339 3.871516 3.374779 2.152845 0.000000 4.196186 3.753425 2.430890 1.409407 2.481894 3.718867 5.280364 0.000000 3.397138 3.932265 3.412472 2.161930 1.084090 2.136484 4.278898 2.711524 0.000000 2.162256 3.424018 3.865232 3.402676 2.128451 1.082446 2.467637 4.605821 2.469873 0.000000 5.016990 4.223032 2.799515 2.423093 3.735361 4.839414 6.076990 1.376605 4.081773 5.812256 0.000000 4.768935 3.671224 2.383529 2.763311 4.182931 4.990442 5.738094 2.376974 4.817982 6.051608 1.388174 0.000000 4.838313 4.632799 3.410722 2.155739 2.712917 4.071017 5.904433 1.084095 2.490390 4.779587 2.136704 3.365899 0.000000 6.080235 5.302376 3.879396 3.414228 4.630328 5.818391 7.146340 2.153035 4.802497 6.746393 1.080450 2.138112 2.491157 0.000000 5.686942 4.481141 3.327663 3.842847 5.261443 6.024538 6.597640 3.380433 5.894394 7.095094 2.176066 1.081718 4.293783 2.510468 0.000000 3.651641 2.427007 1.368133 2.372594 3.666496 4.150155 4.542753 2.718299 4.530911 5.232575 2.357105 1.328881 3.802390 3.327419 2.055246 0.000000 2.538872 1.546105 2.623771 3.922838 4.393171 3.862800 2.698391 5.053975 5.477239 4.701056 5.221888 4.315035 6.022293 6.261514 4.838331 2.990376 0.000000 3.627048 2.404750 2.981699 4.390701 5.155031 4.855191 3.890663 5.281003 6.223438 5.773334 5.130847 3.988223 6.328830 6.085885 4.255182 2.774171 1.196991 0.000000 2.817154 2.363526 3.667773 4.846588 5.049144 4.228005 2.489470 6.082127 6.112098 4.858015 6.362628 5.499597 6.992805 7.415508 6.020727 4.172587 1.188626 2.055669 0.000000 3.942618 2.574723 2.039753 3.284485 4.468446 4.722147 4.662551 3.734027 5.408804 5.787431 3.272929 2.025559 4.818119 4.154660 2.305929 1.015730 2.557662 1.987217 3.728237 0.000000 1.9583853 1.1610275 0.7289003 1 -427.739185977 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.56D-14 1.59D-09 XBig12= 9.76D+01 6.32D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.56D-14 1.59D-09 XBig12= 9.46D+00 4.86D-01. 60 vectors produced by pass 2 Test12= 1.56D-14 1.59D-09 XBig12= 2.16D-01 1.00D-01. 60 vectors produced by pass 3 Test12= 1.56D-14 1.59D-09 XBig12= 1.75D-03 5.70D-03. 60 vectors produced by pass 4 Test12= 1.56D-14 1.59D-09 XBig12= 9.78D-06 3.97D-04. 60 vectors produced by pass 5 Test12= 1.56D-14 1.59D-09 XBig12= 5.48D-08 2.83D-05. 59 vectors produced by pass 6 Test12= 1.56D-14 1.59D-09 XBig12= 3.08D-10 2.48D-06. 24 vectors produced by pass 7 Test12= 1.56D-14 1.59D-09 XBig12= 1.68D-12 1.71D-07. 3 vectors produced by pass 8 Test12= 1.56D-14 1.59D-09 XBig12= 8.67D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 446 with 63 vectors. Isotropic polarizability for W= 0.000000 137.23 Bohr**3. 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0.41045 0.07632 0.47897 0.10553 0.00596 0.01616 0.01282 0.02404 0.03548 1.10434 0.88483 0.23673 0.23203 0.17336 0.75887 0.53728 0.53148 0.45656 0.39637 0.17600 0.24674 0.36627 -0.23670 0.03941 -0.09866 -0.10675 0.00448 0.00925 0.00934 0.02519 0.02248 1.10447 0.88462 0.24339 0.23275 0.15786 0.76545 0.53948 0.53117 0.40956 0.44766 0.15229 0.24004 0.32479 0.09367 -0.07336 0.16526 0.03156 0.00382 0.01081 0.00415 0.01803 0.02140 1.10441 0.88467 0.24148 0.23421 0.16394 0.75851 0.53532 0.53265 0.42604 0.45642 0.19347 0.20080 0.34791 0.22011 0.07482 0.11426 0.00286 0.00371 0.00721 0.00555 0.01759 0.02262 0.27086 0.47960 -0.00446 -0.08080 0.01506 0.00468 0.00455 1.10456 0.88454 0.24002 0.24400 0.14392 0.77369 0.54171 0.54583 0.37912 0.45695 0.14548 0.21822 0.29625 -1.12291 -0.10418 0.00940 0.03786 0.00381 0.01061 0.00572 0.02202 0.01804 0.26950 0.48425 -0.00171 -0.03410 0.00493 0.01478 0.00508 0.27002 0.48443 -0.00774 -0.04456 0.00942 0.01003 0.00522 1.10433 0.88468 0.24081 0.23303 0.17229 0.75212 0.53896 0.52501 0.44698 0.48500 0.28897 0.14171 0.35707 0.54609 0.20771 -0.01138 -0.01152 0.00389 0.00516 0.00693 0.02199 0.01641 1.10455 0.88455 0.21911 0.25433 0.15520 0.77265 0.49231 0.56309 0.40448 0.44508 0.09036 0.19135 0.28200 -0.20694 -0.07573 0.14540 0.02013 0.00528 0.01590 0.00884 0.02506 0.02542 0.26878 0.48144 -0.01525 -0.07688 0.00531 0.01489 0.00431 0.26820 0.47841 -0.02201 -0.04580 0.01552 0.00429 0.00542 0.26814 0.47622 -0.02766 -0.06408 0.00809 0.01142 0.00461 1.09526 0.89585 0.26386 0.26690 0.27459 0.85316 0.60092 0.61125 0.62822 0.65627 0.26820 0.36360 0.52860 -0.22562 -0.11683 -0.12186 -0.04939 0.00249 0.00725 0.00185 0.01104 0.01063 1.13287 0.85390 0.22082 0.21216 0.01984 0.67620 0.43121 0.42303 0.05890 0.48948 0.31422 0.10312 0.03748 0.11964 0.01405 0.01757 0.00634 0.00627 0.00127 0.00909 0.01806 0.02027 0.26260 0.57598 0.16294 0.00223 0.00508 0.00907 0.00043 0.26263 0.55340 0.14666 -0.03962 0.01124 0.00281 0.00045 0.26110 0.38580 -0.00371 -0.01000 0.00914 0.02283 0.00979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H C H H C C H H H N B H H H -0.152033 0.179934 -0.902985 0.231089 -0.308869 -0.548564 0.310497 1.145347 0.257280 0.273180 -0.956234 0.177588 0.317400 0.295967 0.323254 0.173779 -0.185795 -0.018327 0.062432 0.325059 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 C C C C C C C C C N B 0.158464 0.179934 -0.902985 0.231089 -0.051589 -0.275384 1.462747 -0.660267 0.500842 0.498838 -0.141690 1.00000 188.917 1.791 158.307 2.836 5.722 64.478 176.201 4.618 157.314 2.553 5.308 72.028 -37.1574 -11.1603 0.0004 0.0004 0.0007 31.3256 143.0145 175.9720 223.5839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 140.1338 175.8984 223.4187 296.2163 353.5324 394.1701 422.6205 485.1441 488.3145 527.6025 529.7254 577.6784 622.4338 712.1510 772.7968 788.0976 818.5588 851.2764 868.3666 893.1302 899.9372 983.5395 1006.0095 1031.5789 1035.5006 1047.3214 1065.6618 1091.9449 1101.4426 1180.0857 1194.6180 1249.2314 1259.1411 1267.2160 1296.8858 1348.3173 1396.7719 1418.8897 1451.7039 1494.5930 1517.4993 1619.1619 1652.9664 1663.5086 1709.8665 2579.9213 2683.4676 3204.1213 3211.6037 3215.7212 3228.7322 3246.1633 3260.2693 3564.1002 3.2988 3.6940 3.3067 3.0543 1.2629 2.3494 3.1694 2.8364 6.1633 5.8536 3.2759 6.1626 2.8464 5.0187 1.2950 3.3438 4.0973 1.5084 1.8425 1.3997 2.6813 1.3405 1.4105 1.3189 1.4354 1.3908 3.4043 2.2072 2.3368 1.2855 1.2554 2.2665 1.4310 1.4437 1.5259 1.9262 2.7074 7.9638 1.9742 2.3557 2.4562 2.7469 4.8620 5.9300 5.2166 1.0616 1.1213 1.0915 1.0922 1.0931 1.0982 1.0945 1.0992 1.0803 0.0382 0.0673 0.0972 0.1579 0.0930 0.2151 0.3335 0.3933 0.8659 0.9600 0.5416 1.2117 0.6497 1.4996 0.4557 1.2236 1.6175 0.6440 0.8186 0.6578 1.2795 0.7640 0.8410 0.8269 0.9068 0.8988 2.2778 1.5506 1.6703 1.0547 1.0556 2.0840 1.3367 1.3659 1.5121 2.0632 3.1121 9.4465 2.4512 3.1004 3.3325 4.2430 7.8270 9.6684 8.9860 4.1630 4.7575 6.6024 6.6373 6.6598 6.7451 6.7955 6.8836 8.0850 0.7773 2.1815 3.8066 5.9135 1.0336 3.9213 0.8385 3.0408 8.6278 5.0983 15.7222 6.7992 2.4535 3.2256 0.0622 42.8058 3.5973 117.1463 13.2671 1.3685 7.0769 9.7151 15.4244 24.6324 19.5526 1.8517 20.3295 12.7163 3.4671 18.2317 19.1349 42.1065 7.6698 12.3233 136.8511 23.3811 5.8488 68.5949 4.6462 8.8193 6.7058 102.5869 7.9911 157.6983 164.7765 145.7527 120.3055 0.3946 0.1662 0.2724 1.1685 3.1554 5.6792 200.3347 0.00 -0.00 -0.03 -0.00 0.00 -0.04 -0.00 -0.00 0.06 -0.00 0.00 -0.01 0.00 -0.00 0.09 0.00 -0.01 0.12 0.00 0.00 -0.12 0.00 0.01 -0.22 0.01 -0.00 0.17 0.00 -0.02 0.22 0.00 0.01 -0.14 -0.00 -0.01 0.15 -0.01 0.02 -0.45 0.00 0.01 -0.28 -0.01 -0.02 0.30 -0.01 -0.01 0.20 0.01 0.01 -0.21 0.01 -0.00 -0.06 0.02 0.04 -0.48 -0.01 -0.02 0.30 -0.01 -0.01 0.24 0.00 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