Gaussian 16 GINC-IRENE4514 PENASFRA cl_quinoline AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 203.82 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:19nC3C3C3C3C3C3HC3HHC3C3HHHN2BClCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;/rC:-3.9887,.0452,.203;-2.6182,.0674,.0283;-1.9626,1.3368,-.0718;-2.7348,2.5257,.0199;-4.1367,2.4424,.2049;-4.7539,1.2256,.2934;-4.4969,-.9097,.2763;-2.063,3.7669,-.0814;-4.7106,3.361,.273;-5.8264,1.1616,.433;-.71,3.781,-.265;-.0325,2.5441,-.3487;-2.6323,4.6883,-.0124;-.1561,4.7079,-.348;1.0444,2.5334,-.4982;-.6158,1.3746,-.2585;-1.8866,-1.2997,-.0348;-2.902,-2.8696,-.0012;-.0377,-1.5662,-.1222; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_quinoline.log nprocshared=128 mem=30GB chk=cl_quinoline.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 cl_quinoline Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 1.3817 1.4097 1.0842 1.4323 1.5518 1.4206 1.3602 1.4166 1.415 1.3672 1.0853 1.0834 1.3655 1.0852 1.4128 1.0829 1.0873 1.31 1.87 1.87 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 122.2132 119.1821 118.6044 118.496 117.3006 124.2014 119.236 119.1777 121.5856 119.8119 118.1297 122.0582 120.5023 118.7992 120.6984 119.739 119.7445 120.5164 119.2805 119.419 121.3005 118.2983 121.7301 119.9716 119.4515 124.3331 116.2154 118.372 118.8692 126.4131 114.7127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 -0.4113 179.097 179.7628 -0.729 0.131 -179.8391 179.9579 -0.0122 0.4155 -179.2882 -179.0561 1.2402 4.5036 -174.6395 -176.019 4.838 -0.1535 179.9651 179.5428 -0.3386 179.9601 0.2636 -0.1307 179.9808 179.7459 -0.1426 0.1543 -179.893 -179.7243 0.2284 0.1475 -179.8826 -179.9661 0.0038 0.0842 179.9833 -179.8676 0.0315 179.7887 -0.1708 -0.1123 179.9281 -0.0055 -179.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.01361 0.01784 0.01823 0.01955 0.01988 0.02088 0.02144 0.02166 0.02181 0.02274 0.02292 0.02353 0.02496 0.02943 0.06435 0.10547 0.11495 0.15943 0.15999 0.16001 0.16006 0.16095 0.16451 0.18940 0.21625 0.22130 0.22330 0.22880 0.23472 0.24846 0.25334 0.25455 0.30258 0.35130 0.35362 0.35375 0.35567 0.35604 0.35647 0.37714 0.40731 0.41844 0.42237 0.43103 0.43654 0.47525 0.49480 0.50284 0.52670 0.62467 -8.21120139e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.60393 2.66893 2.05082 2.69531 2.94160 2.67803 2.57291 2.67740 2.67459 2.58471 2.05052 2.04778 2.58181 2.05069 2.67168 2.04645 2.05406 2.47483 3.33529 3.32193 2.11991 2.09260 2.07059 2.07380 2.10100 2.10787 2.08991 2.05894 2.13383 2.08382 2.05396 2.14531 2.09996 2.07652 2.10663 2.09830 2.08498 2.09990 2.08177 2.08584 2.11555 2.07035 2.12210 2.09071 2.08710 2.16464 2.03144 2.06159 2.09628 2.13573 2.04729 -0.04042 3.06654 3.11509 -0.06113 0.02176 -3.12354 -3.13358 0.00430 0.03018 -3.07813 -3.07664 0.09824 0.98807 -2.05626 -2.18884 1.05002 -0.00177 -3.12906 3.10506 -0.02223 3.12797 0.02055 -0.01735 3.13746 3.10915 -0.01923 0.00848 -3.13947 -3.11827 0.01697 0.00792 -3.12993 3.13607 -0.00178 0.00557 3.13976 -3.12956 0.00463 3.12959 -0.00777 -0.00473 3.14110 -0.00529 3.14041 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00006 0.00003 -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 -0.00001 -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 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00006 0.00003 -0.00001 -0.00002 -0.00003 -0.00011 0.00013 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00011 0.00001 -0.00012 0.00003 -0.00016 0.00002 -0.00017 -0.00005 -0.00001 -0.00005 -0.00001 0.00002 -0.00005 0.00021 0.00014 -0.00049 -0.00048 -0.00069 -0.00068 -0.00004 -0.00005 0.00003 0.00002 0.00004 -0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00001 0.00006 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00003 0.00003 0.00002 0.00002 0.00013 -0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00018 -0.00003 0.00005 -0.00004 -0.00001 -0.00005 -0.00005 0.00010 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00050 0.00045 -0.00016 -0.00034 -0.00011 -0.00029 0.00004 0.00004 -0.00001 -0.00001 0.00014 0.00030 0.00033 0.00048 0.00014 0.00016 -0.00005 -0.00003 -0.00002 0.00005 -0.00018 -0.00011 -0.00008 0.00008 -0.00010 -0.00004 -0.00017 -0.00011 0.00007 0.00004 0.00014 0.00011 0.00009 0.00009 0.00003 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00005 0.00012 0.00000 -0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00000 -0.00004 0.00000 0.00000 0.00003 -0.00016 0.00003 0.00008 -0.00005 -0.00003 -0.00009 -0.00016 0.00024 0.00002 -0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00016 -0.00049 0.00033 -0.00013 -0.00050 -0.00008 -0.00045 -0.00001 0.00002 -0.00005 -0.00002 0.00016 0.00025 0.00054 0.00063 -0.00035 -0.00032 -0.00074 -0.00070 -0.00006 -0.00001 -0.00015 -0.00010 -0.00004 0.00005 -0.00008 -0.00006 -0.00014 -0.00011 0.00007 0.00005 0.00012 0.00011 0.00012 0.00008 0.00009 0.00006 0.00000 -0.00004 0.00002 -0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00003 -0.00001 2.60393 2.66895 2.05083 2.69536 2.94172 2.67803 2.57288 2.67745 2.67456 2.58468 2.05052 2.04778 2.58185 2.05068 2.67164 2.04645 2.05407 2.47486 3.33513 3.32196 2.11999 2.09255 2.07056 2.07371 2.10083 2.10810 2.08994 2.05893 2.13381 2.08384 2.05398 2.14528 2.09993 2.07651 2.10666 2.09828 2.08499 2.09991 2.08178 2.08585 2.11554 2.07034 2.12210 2.09072 2.08711 2.16464 2.03143 2.06161 2.09644 2.13524 2.04762 -0.04056 3.06604 3.11501 -0.06158 0.02176 -3.12351 -3.13364 0.00428 0.03034 -3.07788 -3.07610 0.09886 0.98771 -2.05658 -2.18958 1.04931 -0.00183 -3.12907 3.10491 -0.02233 3.12793 0.02060 -0.01743 3.13740 3.10902 -0.01934 0.00854 -3.13941 -3.11815 0.01708 0.00804 -3.12984 3.13616 -0.00172 0.00558 3.13972 -3.12954 0.00460 3.12958 -0.00782 -0.00470 3.14108 -0.00527 3.14040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.001719 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.050736e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 1.3779 1.4123 1.0852 1.4263 1.5566 1.4172 1.3615 1.4168 1.4153 1.3678 1.0851 1.0836 1.3662 1.0852 1.4138 1.0829 1.087 1.3096 1.765 1.7579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 121.4619 119.8974 118.636 118.8197 120.3781 120.7719 119.7432 117.9683 122.2597 119.3941 117.6832 122.9173 120.3186 118.9757 120.7013 120.2238 119.4605 120.3153 119.2769 119.51 121.2121 118.6226 121.5873 119.7888 119.5819 124.0248 116.3929 118.1204 120.1078 122.3682 117.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 -2.3162 175.6996 178.4817 -3.5026 1.247 -178.9656 -179.5411 0.2464 1.7293 -176.3637 -176.2783 5.6287 56.6122 -117.8151 -125.4112 60.1616 -0.1016 -179.2821 177.9066 -1.2738 179.2195 1.1775 -0.9941 179.763 178.1413 -1.1016 0.4858 -179.8781 -178.6636 0.9725 0.454 -179.3316 179.6837 -0.1019 0.3192 179.8948 -179.3105 0.2651 179.3126 -0.4449 -0.2709 179.9716 -0.3034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 No pseudopotential on this center. 19 17 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.82 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-0.00596 0.05146 0.00428 0.00036 -0.01168 0.16333 0.18849 0.03063 0.00538 0.03081 0.03768 -0.09807 0.02601 0.00163 -0.00183 -0.14306 0.01147 -0.01899 -0.00581 -0.05658 -0.11077 0.15565 -0.00951 0.03419 -0.03301 0.15509 0.19638 -0.09764 -0.01310 0.01869 -0.02095 0.07199 -0.02533 -0.01486 0.01886 0.11047 0.13292 0.01547 0.00220 0.02374 0.05410 -0.13063 0.05078 -0.01177 0.00488 -0.00272 -0.00240 -0.00312 -0.00054 0.00125 0.01858 -0.03851 0.01279 -0.00236 -0.00085 0.00248 -0.00252 -0.00265 -0.00025 0.00013 -0.00217 -0.00252 0.00145 -0.00062 0.00045 -0.00086 -0.00135 -0.00162 0.00026 -0.00118 -0.00757 0.01929 -0.00568 0.00163 0.00063 0.00525 -0.00182 -0.00192 -0.00093 -0.00163 -0.01634 0.02985 -0.00217 0.00190 -0.00023 -0.00057 -0.00343 0.00211 0.00001 0.00217 0.00508 0.00879 0.00042 0.00094 0.00058 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 19 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|19 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10446 0.88467 0.23614 0.23261 0.16502 0.75925 0.52872 0.52874 0.42193 0.46071 0.17580 0.24072 0.34848 0.11243 -0.03501 0.14353 0.01269 0.00433 0.00985 0.00564 0.01780 0.02276 1.10438 0.88476 0.23678 0.23062 0.17147 0.75483 0.53871 0.54173 0.43957 0.42300 0.14838 0.18096 0.37277 -0.16090 -0.55962 -0.09193 -0.08589 0.00410 0.00904 0.00590 0.01524 0.01982 1.10449 0.88477 0.21978 0.23690 0.17116 0.76421 0.50774 0.54145 0.44548 0.39273 0.06628 0.22676 0.32111 0.76687 0.21009 0.36971 0.13101 0.00652 0.01517 0.01169 0.02979 0.03649 1.10436 0.88483 0.23327 0.23450 0.17276 0.75833 0.53261 0.53498 0.45078 0.39114 0.18935 0.17854 0.36014 -0.31446 -0.22487 0.07525 -0.10744 0.00503 0.01077 0.00949 0.02176 0.02446 1.10443 0.88467 0.22961 0.23998 0.16778 0.75872 0.52425 0.53146 0.42848 0.45067 0.17561 0.22710 0.34822 0.08888 -0.13421 0.11180 0.02825 0.00423 0.00843 0.00714 0.01888 0.01985 1.10440 0.88470 0.23082 0.23886 0.16976 0.75536 0.52225 0.53302 0.43471 0.44807 0.25790 0.14975 0.36193 0.15214 0.11493 0.04717 0.01118 0.00377 0.00431 0.01081 0.02216 0.01703 0.27228 0.48885 0.02613 -0.06727 0.00657 0.01251 0.00548 1.10446 0.88463 0.24111 0.23153 0.16266 0.76226 0.53397 0.52759 0.41712 0.44526 0.18247 0.21266 0.33290 -0.80766 -0.08372 0.03604 0.03765 0.00460 0.01006 0.00587 0.01679 0.02242 0.27141 0.49198 0.02916 -0.02251 0.00729 0.01172 0.00569 0.27186 0.49185 0.01646 -0.04682 0.01442 0.00418 0.00599 1.10437 0.88468 0.23790 0.23155 0.17305 0.75340 0.52898 0.52602 0.44141 0.46965 0.18634 0.24052 0.36524 0.48543 0.05030 0.07970 -0.00006 0.00430 0.00813 0.00550 0.01591 0.02144 1.10452 0.88463 0.23299 0.23373 0.16331 0.76609 0.52940 0.51487 0.41773 0.44638 0.23796 0.09059 0.32100 -0.20761 0.04603 0.01890 0.02638 0.00490 0.00611 0.01658 0.03586 0.02402 0.27120 0.49073 0.01931 -0.05915 0.00684 0.01239 0.00527 0.27110 0.49068 0.01571 -0.03685 0.00702 0.01184 0.00583 0.27358 0.49291 0.02005 -0.06411 0.01431 0.00310 0.00522 1.09562 0.89553 0.25597 0.30220 0.21067 0.88770 0.58255 0.65869 0.49584 0.78421 0.28145 0.37997 0.42789 -0.13402 -0.09964 -0.10927 -0.05807 0.00383 0.00511 0.00602 0.01284 0.00764 1.13313 0.85428 0.12248 0.17623 0.11159 0.69036 0.31560 0.41379 0.31697 0.29513 0.12759 0.16381 0.05703 0.15279 0.11552 0.12464 0.07327 0.03767 0.03161 0.04106 0.03622 0.03919 0.77753 1.18742 0.89443 1.08860 0.99643 1.03517 -0.08438 -0.08508 -0.05321 -0.05638 1.54217 1.54424 1.54449 0.42851 0.42454 0.42415 0.38033 0.36094 0.35721 1.03353 0.95233 0.95308 0.51001 0.37170 0.38616 0.00275 0.00229 0.00781 0.00304 0.00262 0.77753 1.18742 0.89445 1.08853 0.99680 1.03515 -0.08115 -0.05454 -0.07218 -0.06081 1.54515 1.54119 1.54452 0.42287 0.43023 0.42408 0.35089 0.39176 0.35703 0.92768 1.05532 0.95152 0.36355 0.50951 0.38643 0.00274 0.00831 0.00199 0.00334 0.00254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H C H H C C H H H N B Cl Cl -0.381268 0.816292 -1.460193 0.474417 -0.224225 -0.475039 0.255444 0.719324 0.205258 0.242052 -0.813753 0.085606 0.253411 0.234674 0.254941 0.107290 -0.429951 0.067571 0.068147 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.406117 -0.392813 -0.353292 -0.341148 -0.322714 -0.015483 0.018823 0.030004 0.037791 0.046178 2.161499 2.099654 1.926111 1.169264 1.309283 1.365615 1.323342 1.306531 0.134770 0.121631 1.342922786943D+03 -2.1097 4.3249 0.2906 4.8207 -70.8254 -73.8152 -92.2336 -6.2456 -3.9046 -1.2856 8.1327 5.1429 -13.2756 -6.2456 -3.9046 -1.2856 456.0462 -61.8846 6.7515 154.5530 -19.4547 20.1166 195.1322 -57.2514 0.0802 -3.1452 -2935.8522 -2354.9460 -341.6506 219.1079 -97.2154 197.2974 -11.2836 6.6554 3.5699 -887.4484 -674.3153 -529.9059 10.9298 -20.8639 134.9425 0 -1346.642193 5.254E-9 1.772E-5 6.0464298,3.8236185,-9.8700483,-4.6434838,-2.9029461,-0.9558465 C01 [X(C9H6B1Cl2N1)] -0.8300045 1.7015334 0.1143318 0.000008196 0.000023515 -0.000006309 0.000046085 0.000001339 0.000009660 0.000001432 0.000011473 0.000006642 0.000018811 0.000003043 -0.000001879 -0.000012873 0.000007690 0.000002682 -0.000005970 -0.000008494 0.000006154 -0.000002370 -0.000003395 -0.000001954 -0.000017219 -0.000010972 0.000005162 0.000000692 -0.000000065 0.000003954 0.000000523 -0.000002431 -0.000001624 0.000017205 -0.000003552 -0.000000432 -0.000001876 0.000016013 -0.000000055 -0.000000933 -0.000001268 0.000004458 -0.000000742 0.000000634 0.000001620 0.000000469 -0.000000573 0.000000131 -0.000022413 0.000004155 -0.000005188 -0.000039337 -0.000087235 -0.000041190 0.000012652 0.000024897 0.000012162 -0.000002334 0.000025225 0.000006007 203.82 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:19nC3C3C3C3C3C3HC3HHC3C3HHHN2BClCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;/rC:-4.0057,.0399,.2711;-2.6463,.0638,.0474;-1.9935,1.325,-.0857;-2.7409,2.5213,.0503;-4.1307,2.4467,.3151;-4.7497,1.2314,.4183;-4.5242,-.9102,.3505;-2.0523,3.7481,-.1053;-4.6957,3.367,.4218;-5.8147,1.1745,.6101;-.7154,3.7328,-.3866;-.0655,2.4844,-.5195;-2.5954,4.6822,-.0054;-.1523,4.6489,-.5148;.9954,2.454,-.7542;-.6644,1.328,-.3813;-1.8347,-1.2632,-.0117;-2.2828,-2.5246,-1.162;-.5518,-1.6334,1.1316; Gaussian 16 GINC-IRENE4514 PENASFRA cl_quinoline AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.82 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:19nC3C3C3C3C3C3HC3HHC3C3HHHN2BClCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;/rC:-4.0057,.0399,.2711;-2.6463,.0638,.0474;-1.9935,1.325,-.0857;-2.7409,2.5213,.0503;-4.1307,2.4467,.3151;-4.7497,1.2314,.4183;-4.5242,-.9102,.3505;-2.0523,3.7481,-.1053;-4.6957,3.367,.4218;-5.8147,1.1745,.6101;-.7154,3.7328,-.3866;-.0655,2.4844,-.5195;-2.5954,4.6822,-.0054;-.1523,4.6489,-.5148;.9954,2.454,-.7542;-.6644,1.328,-.3813;-1.8347,-1.2632,-.0117;-2.2828,-2.5246,-1.162;-.5518,-1.6334,1.1316; cl_quinoline Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 1.3779 1.4123 1.0852 1.4263 1.5566 1.4172 1.3615 1.4168 1.4153 1.3678 1.0851 1.0836 1.3662 1.0852 1.4138 1.0829 1.087 1.3096 1.765 1.7579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 121.4619 119.8974 118.636 118.8197 120.3781 120.7719 119.7432 117.9683 122.2597 119.3941 117.6832 122.9173 120.3186 118.9757 120.7013 120.2238 119.4605 120.3153 119.2769 119.51 121.2121 118.6226 121.5873 119.7888 119.5819 124.0248 116.3929 118.1204 120.1078 122.3682 117.3011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 -2.3162 175.6996 178.4817 -3.5026 1.247 -178.9656 -179.5411 0.2464 1.7293 -176.3637 -176.2783 5.6287 56.6122 -117.8151 -125.4112 60.1616 -0.1016 -179.2821 177.9066 -1.2738 179.2195 1.1775 -0.9941 179.763 178.1413 -1.1016 0.4858 -179.8781 -178.6636 0.9725 0.454 -179.3316 179.6837 -0.1019 0.3192 179.8948 -179.3105 0.2651 179.3126 -0.4449 -0.2709 179.9716 -0.3034 179.9321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.01362 0.01406 0.01550 0.01803 0.01835 0.02176 0.02278 0.02477 0.02569 0.02683 0.02726 0.02955 0.03061 0.03912 0.06405 0.10940 0.11274 0.11792 0.11972 0.12300 0.12665 0.13314 0.15086 0.15903 0.18537 0.18859 0.19812 0.20197 0.20984 0.22301 0.23202 0.24657 0.26285 0.28383 0.28989 0.35353 0.35827 0.35913 0.36031 0.36325 0.36507 0.37995 0.39936 0.40662 0.43900 0.44517 0.49506 0.51538 0.53688 0.58189 Angle between quadratic step and forces= 45.66 degrees. 1 2 0.00036066 0.00000011 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.60393 2.66893 2.05082 2.69531 2.94160 2.67803 2.57291 2.67740 2.67459 2.58471 2.05052 2.04778 2.58181 2.05069 2.67168 2.04645 2.05406 2.47483 3.33529 3.32193 2.11991 2.09260 2.07059 2.07380 2.10100 2.10787 2.08991 2.05894 2.13383 2.08382 2.05396 2.14531 2.09996 2.07652 2.10663 2.09830 2.08498 2.09990 2.08177 2.08584 2.11555 2.07035 2.12210 2.09071 2.08710 2.16464 2.03144 2.06159 2.09628 2.13573 2.04729 -0.04042 3.06654 3.11509 -0.06113 0.02176 -3.12354 -3.13358 0.00430 0.03018 -3.07813 -3.07664 0.09824 0.98807 -2.05626 -2.18884 1.05002 -0.00177 -3.12906 3.10506 -0.02223 3.12797 0.02055 -0.01735 3.13746 3.10915 -0.01923 0.00848 -3.13947 -3.11827 0.01697 0.00792 -3.12993 3.13607 -0.00178 0.00557 3.13976 -3.12956 0.00463 3.12959 -0.00777 -0.00473 3.14110 -0.00529 3.14041 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00006 0.00003 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00006 0.00001 -0.00005 0.00005 -0.00004 -0.00001 -0.00000 -0.00000 0.00004 -0.00000 -0.00005 -0.00000 0.00000 0.00003 -0.00028 0.00006 0.00011 -0.00004 -0.00008 -0.00010 -0.00020 0.00029 0.00001 0.00003 -0.00004 0.00005 0.00001 -0.00006 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00000 -0.00003 0.00001 0.00003 0.00003 -0.00000 -0.00002 0.00004 0.00034 -0.00056 0.00023 -0.00013 -0.00043 -0.00005 -0.00035 0.00001 -0.00000 -0.00007 -0.00008 0.00015 0.00022 0.00046 0.00053 0.00034 0.00016 0.00003 -0.00015 -0.00007 -0.00001 -0.00013 -0.00008 -0.00001 0.00005 -0.00005 -0.00003 -0.00011 -0.00009 0.00005 0.00004 0.00011 0.00009 0.00008 0.00010 0.00006 0.00008 0.00000 -0.00003 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00006 0.00001 -0.00005 0.00005 -0.00004 -0.00001 -0.00000 -0.00000 0.00004 -0.00000 -0.00005 -0.00000 0.00000 0.00003 -0.00028 0.00006 0.00011 -0.00004 -0.00008 -0.00010 -0.00020 0.00029 0.00001 0.00003 -0.00004 0.00005 0.00001 -0.00006 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00000 -0.00003 0.00001 0.00003 0.00003 -0.00000 -0.00002 0.00004 0.00034 -0.00056 0.00023 -0.00013 -0.00043 -0.00005 -0.00035 0.00001 -0.00000 -0.00007 -0.00008 0.00015 0.00022 0.00046 0.00053 0.00034 0.00016 0.00003 -0.00015 -0.00007 -0.00001 -0.00013 -0.00008 -0.00001 0.00005 -0.00005 -0.00003 -0.00011 -0.00009 0.00005 0.00004 0.00011 0.00009 0.00008 0.00010 0.00006 0.00008 0.00000 -0.00003 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 2.60394 2.66894 2.05084 2.69536 2.94166 2.67804 2.57286 2.67745 2.67455 2.58469 2.05052 2.04778 2.58185 2.05068 2.67163 2.04645 2.05407 2.47486 3.33501 3.32199 2.12002 2.09257 2.07051 2.07370 2.10079 2.10816 2.08992 2.05896 2.13380 2.08387 2.05397 2.14525 2.09991 2.07652 2.10668 2.09827 2.08497 2.09994 2.08180 2.08582 2.11555 2.07032 2.12210 2.09074 2.08712 2.16464 2.03142 2.06163 2.09661 2.13517 2.04752 -0.04055 3.06611 3.11504 -0.06148 0.02178 -3.12354 -3.13365 0.00422 0.03034 -3.07791 -3.07617 0.09877 0.98841 -2.05610 -2.18881 1.04987 -0.00184 -3.12908 3.10492 -0.02231 3.12796 0.02060 -0.01740 3.13743 3.10905 -0.01931 0.00853 -3.13943 -3.11816 0.01707 0.00800 -3.12983 3.13613 -0.00170 0.00557 3.13972 -3.12954 0.00461 3.12957 -0.00780 -0.00472 3.14110 -0.00529 3.14041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.001522 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.414462e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 1.3779 1.4123 1.0852 1.4263 1.5566 1.4172 1.3615 1.4168 1.4153 1.3678 1.0851 1.0836 1.3662 1.0852 1.4138 1.0829 1.087 1.3096 1.765 1.7579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 19 19 121.4619 119.8974 118.636 118.8197 120.3781 120.7719 119.7432 117.9683 122.2597 119.3941 117.6832 122.9173 120.3186 118.9757 120.7013 120.2238 119.4605 120.3153 119.2769 119.51 121.2121 118.6226 121.5873 119.7888 119.5819 124.0248 116.3929 118.1204 120.1078 122.3682 117.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 -2.3162 175.6996 178.4817 -3.5026 1.247 -178.9656 -179.5411 0.2464 1.7293 -176.3637 -176.2783 5.6287 56.6122 -117.8151 -125.4112 60.1616 -0.1016 -179.2821 177.9066 -1.2738 179.2195 1.1775 -0.9941 179.763 178.1413 -1.1016 0.4858 -179.8781 -178.6636 0.9725 0.454 -179.3316 179.6837 -0.1019 0.3192 179.8948 -179.3105 0.2651 179.3126 -0.4449 -0.2709 179.9716 -0.3034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.377940 0.000000 2.414098 1.426299 0.000000 2.793949 2.459314 1.417153 0.000000 2.410454 2.820157 2.446766 1.416821 0.000000 1.412337 2.434111 2.803437 2.415509 1.367768 0.000000 1.085247 2.137112 3.404526 3.878874 3.380041 2.154429 0.000000 4.208081 3.734913 2.423872 1.415332 2.487969 3.726061 5.293119 0.000000 3.401188 3.905223 3.424759 2.162018 1.085087 2.136282 4.281154 2.722187 0.000000 2.162037 3.404232 3.886929 3.402310 2.131040 1.083638 2.465413 4.614161 2.468750 0.000000 4.989646 4.168718 2.742597 2.400214 3.716274 4.814588 6.050443 1.366237 4.077930 5.791456 0.000000 4.703860 3.583441 2.291222 2.735653 4.150212 4.938747 5.671022 2.390816 4.806626 6.003771 1.413791 0.000000 4.859734 4.618996 3.411743 2.166529 2.730872 4.090119 5.926403 1.085176 2.514691 4.800762 2.140282 3.390476 0.000000 6.058857 5.249674 3.823972 3.398039 4.622369 5.803972 7.125028 2.142269 4.812763 6.737932 1.082935 2.166290 2.495831 0.000000 5.647202 4.429178 3.264241 3.822512 5.236486 5.989630 6.557805 3.374061 5.882585 7.062295 2.167388 1.086964 4.291790 2.488406 0.000000 3.639923 2.389468 1.361526 2.433483 3.708306 4.163854 4.521378 2.803400 4.588357 5.247024 2.405406 1.309624 3.888547 3.362843 2.040142 0.000000 2.547787 1.556626 2.594077 3.891970 4.375112 3.860629 2.736646 5.016832 5.459950 4.708355 5.133591 4.175218 5.993893 6.167395 4.730623 2.867123 0.000000 3.405710 2.880016 4.007640 5.209654 5.505466 4.763388 3.149278 6.365166 6.560513 5.412702 6.497168 5.515336 7.305725 7.511110 5.974902 4.250965 1.764959 0.000000 3.933196 2.905709 3.508863 4.819021 5.488409 5.132029 4.112629 5.722024 6.532925 5.987811 5.579259 4.463031 6.734698 6.506746 4.759940 3.327374 1.757889 3.008549 0.000000 0.9840910 0.4627026 0.3618546 1 -1346.64219304 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.55D-14 1.67D-09 XBig12= 1.03D+02 5.15D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.55D-14 1.67D-09 XBig12= 1.18D+01 7.04D-01. 57 vectors produced by pass 2 Test12= 2.55D-14 1.67D-09 XBig12= 3.39D-01 1.13D-01. 57 vectors produced by pass 3 Test12= 2.55D-14 1.67D-09 XBig12= 4.17D-03 8.13D-03. 57 vectors produced by pass 4 Test12= 2.55D-14 1.67D-09 XBig12= 4.09D-05 7.47D-04. 57 vectors produced by pass 5 Test12= 2.55D-14 1.67D-09 XBig12= 3.91D-07 5.59D-05. 57 vectors produced by pass 6 Test12= 2.55D-14 1.67D-09 XBig12= 3.45D-09 5.31D-06. 35 vectors produced by pass 7 Test12= 2.55D-14 1.67D-09 XBig12= 2.65D-11 5.36D-07. 3 vectors produced by pass 8 Test12= 2.55D-14 1.67D-09 XBig12= 2.06D-13 4.04D-08. 3 vectors produced by pass 9 Test12= 2.55D-14 1.67D-09 XBig12= 1.59D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 440 with 60 vectors. Isotropic polarizability for W= 0.000000 169.86 Bohr**3. 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1.13313 0.85428 0.12248 0.17623 0.11159 0.69036 0.31560 0.41379 0.31697 0.29513 0.12759 0.16381 0.05703 0.15279 0.11552 0.12464 0.07327 0.03767 0.03161 0.04106 0.03622 0.03919 0.77753 1.18742 0.89443 1.08860 0.99643 1.03517 -0.08438 -0.08508 -0.05321 -0.05638 1.54217 1.54424 1.54449 0.42851 0.42454 0.42415 0.38033 0.36094 0.35721 1.03353 0.95233 0.95308 0.51001 0.37170 0.38616 0.00275 0.00229 0.00781 0.00304 0.00262 0.77753 1.18742 0.89445 1.08853 0.99680 1.03515 -0.08115 -0.05454 -0.07218 -0.06081 1.54515 1.54119 1.54452 0.42287 0.43023 0.42408 0.35089 0.39176 0.35703 0.92768 1.05532 0.95152 0.36355 0.50951 0.38643 0.00274 0.00831 0.00199 0.00334 0.00254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H C H H C C H H H N B Cl Cl -0.381268 0.816292 -1.460193 0.474417 -0.224225 -0.475039 0.255444 0.719324 0.205258 0.242052 -0.813753 0.085606 0.253411 0.234674 0.254941 0.107290 -0.429951 0.067571 0.068147 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 19 C C C C C C C C C N B Cl Cl -0.125823 0.816292 -1.460193 0.474417 -0.018968 -0.232987 0.972735 -0.579079 0.340548 0.107290 -0.429951 0.067571 0.068147 -0.00000 198.521 12.807 205.337 -8.922 1.026 105.710 196.995 11.499 187.777 -8.437 2.082 112.325 -3.0136 -0.0030 -0.0025 -0.0017 6.7636 8.6802 12.7326 72.9406 108.6035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9553 72.9317 108.5968 165.7402 174.8427 206.4501 280.2223 363.9745 398.2784 437.1088 477.5908 495.2819 546.0025 561.9655 585.8275 644.1996 659.1650 780.4458 783.8092 820.7132 833.4364 853.5651 920.5757 928.1625 961.3178 991.1131 1013.6642 1023.9459 1055.0235 1086.0541 1115.7149 1164.1881 1206.5216 1237.9696 1281.0561 1294.5022 1352.9151 1410.1766 1432.4279 1463.1302 1518.3285 1554.7227 1647.7475 1665.7814 1689.2092 3169.5758 3185.8880 3190.5079 3191.6874 3214.2340 3220.8770 12.9236 7.7495 8.6459 5.5377 4.3737 13.7285 5.5143 9.5519 7.3724 4.3075 3.3732 5.5055 7.3860 5.0391 5.8306 8.4198 3.4567 4.0194 1.4246 2.3375 5.2425 2.2934 7.0085 6.1321 1.4808 1.4004 1.3417 1.3576 3.0592 2.3649 2.9566 1.2903 1.3908 2.1242 1.7650 2.1814 2.9851 3.5268 2.7045 2.0732 2.8617 4.1864 6.8831 5.6278 6.7690 1.0905 1.0878 1.0912 1.0913 1.0974 1.0974 0.0011 0.0243 0.0601 0.0896 0.0788 0.3447 0.2551 0.7456 0.6890 0.4849 0.4533 0.7957 1.2973 0.9376 1.1790 2.0587 0.8849 1.4424 0.5157 0.9277 2.1455 0.9845 3.4994 3.1125 0.8062 0.8105 0.8122 0.8386 2.0062 1.6435 2.1685 1.0304 1.1929 1.9181 1.7066 2.1537 3.2192 4.1321 3.2696 2.6149 3.8869 5.9621 11.0107 9.2008 11.3799 6.4550 6.5054 6.5443 6.5499 6.6801 6.7076 0.3847 1.1557 0.1764 0.0153 5.8899 2.0030 2.7016 3.3941 5.8303 0.9266 0.2274 7.5233 1.4391 9.8439 4.6065 54.6095 1.6204 43.5889 22.9111 46.4114 3.5519 83.1117 306.2922 197.8897 38.4217 0.4767 0.2928 1.5109 1.1729 47.0944 38.8644 11.9876 66.7182 1.8099 0.0198 135.0180 10.7485 4.7492 0.1192 1.7378 5.8078 44.3441 83.3866 11.6637 36.6288 24.6774 1.3647 1.5779 16.1293 19.1521 14.2846 -0.02 0.01 0.23 -0.04 -0.01 0.11 -0.04 -0.03 -0.00 -0.01 -0.01 0.00 0.02 0.02 0.12 0.01 0.03 0.23 -0.02 0.02 0.32 0.01 -0.03 -0.12 0.03 0.03 0.12 0.03 0.06 0.33 -0.01 -0.08 -0.22 -0.04 -0.10 -0.20 0.04 -0.01 -0.12 0.00 -0.10 -0.31 -0.06 -0.13 -0.28 -0.06 -0.08 -0.10 0.00 0.02 0.04 0.26 0.19 -0.24 -0.19 -0.09 0.22 -0.04 0.01 -0.14 -0.05 -0.01 -0.20 -0.03 -0.01 -0.13 0.04 -0.00 0.10 0.05 0.01 0.18 0.01 0.02 0.03 -0.06 0.02 -0.18 0.09 -0.01 0.26 0.09 0.02 0.36 0.02 0.04 0.08 0.06 -0.03 0.14 -0.01 -0.04 -0.15 0.15 -0.00 0.47 0.10 -0.04 0.25 -0.04 -0.06 -0.27 -0.06 -0.03 -0.27 -0.03 0.00 -0.10 0.09 -0.15 0.03 -0.11 0.19 0.05 -0.19 0.04 0.09 -0.18 -0.04 0.12 -0.12 -0.09 0.07 -0.03 -0.03 -0.02 -0.05 0.07 -0.08 -0.12 0.10 -0.03 -0.24 0.07 0.14 0.09 -0.10 -0.03 -0.01 0.10 -0.17 -0.13 0.18 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