Gaussian 16 GINC-IRENE4302 PENASFRA cl_indole_prot AS64L-G16RevC.02 28-Mar-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20) optcyc=300 scfcyc=300 215.83069999999998 1 1 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,24,25,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.4/rA:25nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;/rC:-1.0016,-.2369,-.0424;-.2621,-1.2349,-.5342;1.2969,.2761,.2286;2.5035,.8661,.5333;3.6659,.169,.1919;3.5489,-1.0755,-.44;2.318,-1.6489,-.7364;1.164,-.9544,-.3938;2.5638,1.8326,1.0216;4.4554,-1.6085,-.7074;2.2612,-2.6137,-1.2257;-.0462,.8113,.4766;-.6842,-2.1354,-.9564;-2.5685,.0303,.1643;-.2679,2.1682,-.1145;-.1419,2.0836,-1.1915;-1.2817,2.4839,.1179;.4608,2.8558,.3109;5.0235,.735,.5136;5.4711,.2057,1.3596;5.7024,.6314,-.3353;4.9634,1.7925,.7747;-.213,.8755,1.4841;-3.4579,-1.6133,.3376;-3.2446,.981,-1.3413; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_indole_prot.log nprocshared=128 mem=30GB chk=cl_indole_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 cl_indole_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 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 23 24 25 16 17 18 20 21 22 1.3359 1.5102 1.6029 1.4602 1.0804 1.3773 1.3854 1.4669 1.3977 1.0845 1.4006 1.5057 1.3899 1.085 1.3898 1.0832 1.4966 1.0232 1.8769 1.9047 1.0876 1.0869 1.0885 1.0937 1.0919 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 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 23 15 23 23 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 107.1503 135.4848 117.283 111.2025 123.3867 125.3965 124.3294 127.477 108.191 117.4409 122.0147 120.5441 118.9428 120.674 120.378 122.4652 118.5484 118.9864 118.4634 120.6798 120.8566 107.9094 133.7312 118.3576 105.5388 113.5643 106.192 113.5563 109.7904 107.9322 109.222 109.1626 109.9894 107.6639 108.4832 108.6105 110.026 111.0162 110.937 110.6352 111.0279 111.4584 107.5204 107.8514 108.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 2 2 2 14 14 14 2 2 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 23 23 23 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 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 23 3 15 23 24 25 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 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 -0.0083 178.6801 -176.482 2.2063 -0.5215 124.4956 -117.0523 176.6975 -58.2854 60.1666 26.4569 -93.8366 -149.7515 89.955 0.573 -179.9398 -178.0834 1.4038 -0.1868 179.9767 -179.5229 0.6406 179.6656 0.0867 -0.889 179.5321 -179.7038 55.2741 -65.6461 0.8733 -124.1488 114.931 0.2793 -178.892 -179.8817 0.947 -0.2941 179.647 178.8797 -1.1792 105.3455 -135.3534 -14.6534 -73.8139 45.4872 166.1872 0.1911 -179.9754 -179.7497 0.0838 -179.5271 -0.0816 0.6398 -179.9148 -59.5718 59.4658 -179.8618 61.0243 -179.9381 -59.2657 -177.0171 -57.9795 62.6929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00409 0.00678 0.00865 0.01161 0.01519 0.01618 0.01803 0.01910 0.02100 0.02160 0.02206 0.02249 0.02359 0.02956 0.04643 0.05220 0.05900 0.06138 0.06524 0.06692 0.07113 0.07699 0.11301 0.14565 0.15394 0.15585 0.15833 0.15951 0.16025 0.16121 0.16236 0.16279 0.16566 0.18031 0.18689 0.20040 0.21562 0.22341 0.23366 0.23468 0.24415 0.24781 0.25199 0.27083 0.28428 0.31582 0.31855 0.33670 0.34203 0.34326 0.34766 0.34937 0.35046 0.35120 0.35340 0.35611 0.35726 0.35965 0.36738 0.37682 0.40924 0.41624 0.45177 0.45588 0.46279 0.48222 0.49117 0.56571 -1.30504255e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.54663 2.82867 2.90701 2.73384 2.04353 2.59874 2.62093 2.78253 2.64446 2.04802 2.65333 2.83899 2.61843 2.04930 2.63049 2.04652 2.84649 1.93651 3.29430 3.31886 2.05551 2.05312 2.05488 2.06431 2.06582 2.06018 1.88441 2.25150 2.14322 1.93330 2.16151 2.18801 2.16544 2.22006 1.89746 2.04279 2.13721 2.10311 2.08555 2.10487 2.09277 2.13531 2.06822 2.07964 2.05907 2.11298 2.11112 1.88144 2.32335 2.07818 1.82545 1.96454 1.90785 1.94935 1.92569 1.89050 2.08574 2.10337 2.09354 1.87514 1.89916 1.89122 1.93930 1.93273 1.92468 1.92940 1.92636 1.95071 1.87471 1.89114 1.88927 0.04356 -3.12614 -3.00203 0.11145 -0.06672 2.05290 -2.12873 2.98614 -1.17743 0.92413 -0.24585 2.86045 3.00443 -0.17246 -0.00118 3.11721 -3.11415 0.00424 -0.00384 -3.13252 -3.12004 0.03446 3.12033 -0.00188 -0.04261 3.11836 -3.09751 1.05608 -1.04770 0.06629 -2.06331 2.11610 0.00764 -3.13509 3.13659 -0.00614 -0.00615 3.13964 3.13657 -0.00082 2.18214 -2.02948 0.07410 -0.96059 1.11097 -3.06863 0.00034 -3.13633 3.13770 0.00103 -3.11270 0.00362 0.02398 3.14029 -1.01105 1.09016 -3.10001 1.03639 3.13761 -1.05257 -3.12257 -1.02136 1.07165 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00000 -0.00000 0.00004 0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00000 0.00003 -0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00002 0.00006 -0.00002 -0.00004 -0.00006 -0.00008 -0.00107 -0.00105 -0.00102 -0.00102 -0.00101 -0.00097 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00005 0.00005 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00005 -0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00005 0.00001 0.00002 0.00008 0.00002 0.00001 0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00007 0.00004 0.00001 0.00007 0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00004 -0.00003 -0.00004 -0.00002 -0.00006 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 0.00000 -0.00003 0.00007 0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00006 0.00003 0.00000 0.00004 0.00002 0.00002 -0.00000 0.00005 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00006 0.00005 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00005 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00006 -0.00000 -0.00002 -0.00001 -0.00004 -0.00006 -0.00005 -0.00000 -0.00003 0.00005 0.00002 0.00005 0.00006 0.00000 0.00001 0.00002 -0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00005 -0.00006 -0.00001 0.00001 0.00001 0.00003 0.00005 0.00005 0.00002 0.00003 0.00009 0.00010 -0.00005 -0.00008 -0.00006 -0.00009 -0.00105 -0.00100 -0.00105 -0.00104 -0.00099 -0.00103 0.00005 -0.00001 0.00007 0.00002 -0.00002 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.54664 2.82869 2.90700 2.73383 2.04353 2.59874 2.62093 2.78253 2.64446 2.04803 2.65334 2.83898 2.61844 2.04929 2.63048 2.04652 2.84647 1.93650 3.29431 3.31887 2.05551 2.05312 2.05488 2.06434 2.06580 2.06017 1.88440 2.25151 2.14322 1.93331 2.16150 2.18800 2.16543 2.22006 1.89746 2.04279 2.13723 2.10309 2.08555 2.10481 2.09282 2.13531 2.06823 2.07964 2.05907 2.11299 2.11112 1.88144 2.32335 2.07819 1.82545 1.96454 1.90786 1.94934 1.92570 1.89050 2.08577 2.10337 2.09350 1.87515 1.89916 1.89123 1.93929 1.93273 1.92467 1.92942 1.92638 1.95066 1.87474 1.89115 1.88925 0.04353 -3.12612 -3.00202 0.11152 -0.06672 2.05288 -2.12874 2.98610 -1.17749 0.92408 -0.24585 2.86042 3.00447 -0.17243 -0.00113 3.11727 -3.11414 0.00425 -0.00382 -3.13258 -3.11998 0.03445 3.12032 -0.00190 -0.04266 3.11830 -3.09751 1.05608 -1.04769 0.06632 -2.06327 2.11615 0.00766 -3.13506 3.13668 -0.00604 -0.00620 3.13956 3.13651 -0.00091 2.18109 -2.03048 0.07306 -0.96163 1.10998 -3.06966 0.00038 -3.13634 3.13778 0.00105 -3.11272 0.00361 0.02401 3.14033 -1.01105 1.09016 -3.10001 1.03638 3.13760 -1.05258 -3.12258 -1.02137 1.07164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001637 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.563215e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 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 23 24 25 16 17 18 20 21 22 1.3476 1.4969 1.5383 1.4467 1.0814 1.3752 1.3869 1.4725 1.3994 1.0838 1.4041 1.5023 1.3856 1.0844 1.392 1.083 1.5063 1.0248 1.7433 1.7563 1.0877 1.0865 1.0874 1.0924 1.0932 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 23 15 23 23 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 107.9686 129.0016 122.7975 110.7698 123.8451 125.3635 124.0704 127.2002 108.7165 117.0434 122.4531 120.4994 119.4932 120.6 119.9068 122.3445 118.5005 119.1546 117.9761 121.0649 120.9584 107.7985 133.1183 119.0709 104.5908 112.5598 109.3116 111.6896 110.334 108.3174 119.5042 120.5141 119.9508 107.4375 108.8139 108.3592 111.1134 110.7376 110.276 110.5462 110.3723 111.7674 107.4132 108.3544 108.2473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 2 14 14 14 2 2 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 23 23 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 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 8 13 8 13 3 15 23 3 15 23 24 25 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 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 2.4958 -179.1147 -172.0036 6.3859 -3.8226 117.6224 -121.9672 171.0932 -67.4618 52.9486 -14.0863 163.8917 172.1409 -9.881 -0.0678 178.6028 -178.4275 0.2431 -0.2201 -179.4805 -178.7653 1.9743 178.782 -0.1078 -2.4414 178.6688 -177.4742 60.5087 -60.0288 3.7981 -118.219 121.2435 0.4377 -179.6273 179.7134 -0.3516 -0.3523 179.8883 179.7123 -0.0471 125.0274 -116.2808 4.2458 -55.0379 63.6539 -175.8195 0.0192 -179.6987 179.777 0.0591 -178.3445 0.2072 1.3737 179.9255 -57.9291 62.4615 -177.6178 59.381 179.7716 -60.3076 -178.9101 -58.5195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 No pseudopotential on this center. 25 17 No pseudopotential on this center. 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.83069999999998 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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 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|25 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 1.10452 0.88458 0.23134 0.19681 0.19786 0.75271 0.53918 0.46693 0.48628 0.48905 0.14903 0.15860 0.38889 -0.06171 0.12980 -0.11265 0.10954 0.00630 0.00866 0.00875 0.01666 0.02338 1.10457 0.88444 0.23290 0.23425 0.16089 0.77465 0.54005 0.51905 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1.10431 0.88472 0.23279 0.22616 0.18814 0.75655 0.52618 0.52017 0.47705 0.38163 0.17503 0.22728 0.34548 -0.42497 -0.07253 -0.10479 -0.02876 0.00779 0.01216 0.01048 0.02791 0.01710 0.26925 0.48460 0.02539 -0.03170 0.00432 0.01394 0.00751 0.27064 0.48500 0.00468 -0.04221 0.01206 0.00710 0.00543 0.26937 0.48758 0.00273 -0.03751 0.00416 0.01389 0.00700 1.09545 0.89588 0.25538 0.26066 0.26554 0.86115 0.60218 0.61340 0.61600 0.70349 0.39422 0.39336 0.43603 -0.30536 -0.07817 -0.12293 -0.05610 0.00933 0.00619 0.00598 0.00784 0.00917 0.26667 0.47251 -0.00531 -0.04714 0.00626 0.01295 0.00608 1.13287 0.85468 0.19762 0.12955 0.09708 0.67148 0.45317 0.35096 0.28185 0.24421 0.14422 0.02761 0.07303 0.01710 0.16027 0.02374 0.05357 0.02918 0.03563 0.02848 0.05140 0.04461 1.10443 0.88478 0.23812 0.18162 0.21379 0.74377 0.55736 0.45451 0.51145 0.53234 0.36333 0.16048 0.27850 0.13490 -0.00690 -0.00392 -0.00461 0.01172 0.00426 0.01523 0.01166 0.01144 0.26895 0.47027 -0.01316 -0.02183 0.00491 0.00334 0.01341 0.27001 0.45793 0.03107 0.06230 0.01353 0.00487 0.00443 0.27020 0.46618 0.02015 0.02063 0.00884 0.00843 0.00487 1.10422 0.88501 0.20771 0.22039 0.22079 0.73115 0.50866 0.52271 0.52641 0.50004 0.21853 0.32265 0.34495 0.07848 0.01593 0.00935 0.00032 0.00524 0.01127 0.00857 0.00955 0.00837 0.26825 0.47514 0.02464 0.00463 0.00719 0.00769 0.00808 0.26768 0.47566 0.01507 0.00003 0.00750 0.00513 0.01035 0.27071 0.48345 0.04129 -0.01054 0.00440 0.01159 0.00692 0.26187 0.36338 -0.05670 -0.04058 0.00757 0.00742 0.02123 0.77754 1.18740 0.89469 1.08819 0.99687 1.05332 -0.05606 -0.05596 -0.06654 -0.07494 1.54295 1.54475 1.54332 0.42695 0.42362 0.42642 0.37431 0.35542 0.36785 0.99439 0.93899 1.00056 0.42790 0.35445 0.44271 0.00232 0.00350 0.00451 0.00316 0.00703 0.77754 1.18740 0.89472 1.08816 0.99581 1.05431 -0.09463 -0.06854 -0.08230 -0.06761 1.54196 1.54487 1.54419 0.42884 0.42339 0.42478 0.38361 0.35423 0.35935 1.03206 0.93487 0.96963 0.46845 0.35543 0.41720 0.00236 0.00315 0.00642 0.00323 0.00481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C H H H N H B C H H H C H H H H Cl Cl -0.174509 0.797257 -1.234118 -0.954402 0.322325 -0.249132 -0.077048 0.510137 0.226702 0.257298 0.252776 0.131283 0.287983 -0.102309 -0.398230 0.274111 0.155865 0.200705 -0.460320 0.204373 0.218568 0.192186 0.435807 0.070395 0.112299 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.478778 -0.472884 -0.462825 -0.422158 -0.390086 -0.103093 -0.036112 -0.010496 -0.010051 0.007814 1.933557 1.904109 2.464832 1.178250 1.280597 1.336331 1.222699 0.674063 0.983247 0.205785 1.383549250386D+03 5.0216 2.4418 0.2636 5.5901 -66.5855 -74.4744 -90.2258 -1.0331 1.4978 5.3848 10.5097 2.6209 -13.1306 -1.0331 1.4978 5.3848 104.0557 10.4696 1.1309 3.3813 -0.9280 4.4302 -11.9196 5.7868 -9.3070 9.0196 -3899.0449 -783.1292 -309.5538 -42.7602 6.3932 -46.5439 -98.7442 -30.1583 -128.2912 -821.8071 -794.3156 -182.3097 -6.0250 -12.0393 -10.2017 0 -1387.5563051 7.322E-9 1.753E-5 7.8137176,1.9485434,-9.762261,-0.7681197,1.1136087,4.0034311 C01 [X(C10H11B1Cl2N1)] 1.9199271 0.9585993 0.0770573 -0.000006220 0.000000883 0.000004619 0.000002225 -0.000007502 0.000026999 -0.000001363 0.000001478 -0.000002898 0.000002400 0.000007068 -0.000010944 -0.000001896 0.000004678 0.000005582 -0.000003107 -0.000012656 0.000025040 -0.000000183 -0.000013389 0.000034613 -0.000002575 -0.000004840 0.000021828 0.000003250 0.000013713 -0.000029761 -0.000002003 -0.000012924 0.000036040 -0.000003915 -0.000020593 0.000053019 0.000000069 0.000014276 -0.000011316 -0.000003032 -0.000013529 0.000040557 0.000004973 0.000005385 0.000001664 0.000004280 -0.000009009 -0.000033534 0.000004141 -0.000024365 -0.000030574 0.000004202 -0.000001672 -0.000042944 0.000004018 -0.000000677 -0.000047968 -0.000004926 0.000010286 -0.000004802 0.000002895 0.000012451 0.000011625 -0.000000221 -0.000010579 -0.000007432 0.000001687 0.000014416 -0.000027840 0.000000499 0.000025660 -0.000017544 -0.000003945 -0.000003519 0.000025756 -0.000001254 0.000024959 -0.000019786 215.83069999999998 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,24,25,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.4/rA:25nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;/rC:-.9874,-.2407,-.1277;-.2255,-1.265,-.5595;1.2793,.2938,.1812;2.4695,.8972,.5139;3.6411,.1738,.2643;3.5552,-1.1042,-.3108;2.3429,-1.6893,-.6392;1.1796,-.9693,-.3829;2.5165,1.8831,.9615;4.4734,-1.6497,-.4989;2.3006,-2.6787,-1.0778;-.074,.8565,.3223;-.6258,-2.1881,-.9558;-2.5155,-.1726,.0359;-.2407,2.1156,-.4875;-.0516,1.8614,-1.528;-1.2527,2.4873,-.3531;.4801,2.8487,-.1331;4.9848,.7533,.6047;5.5412,.0749,1.2554;5.578,.8969,-.3022;4.894,1.7155,1.1091;-.2674,1.0771,1.3042;-3.5132,-1.3984,-.6996;-3.2534,1.097,.9993; Gaussian 16 GINC-IRENE4302 PENASFRA cl_indole_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 0 0 0 0 0 215.83069999999998 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,24,25,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.4/rA:25nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;/rC:-.9874,-.2407,-.1277;-.2255,-1.265,-.5595;1.2793,.2938,.1812;2.4695,.8972,.5139;3.6411,.1738,.2643;3.5552,-1.1042,-.3108;2.3429,-1.6893,-.6392;1.1796,-.9693,-.3829;2.5165,1.8831,.9615;4.4734,-1.6497,-.4989;2.3006,-2.6787,-1.0778;-.074,.8565,.3223;-.6258,-2.1881,-.9558;-2.5155,-.1726,.0359;-.2407,2.1156,-.4875;-.0516,1.8614,-1.528;-1.2527,2.4873,-.3531;.4801,2.8487,-.1331;4.9848,.7533,.6047;5.5412,.0749,1.2554;5.578,.8969,-.3022;4.894,1.7155,1.1091;-.2674,1.0771,1.3042;-3.5132,-1.3984,-.6996;-3.2534,1.097,.9993; cl_indole_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 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 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 23 24 25 16 17 18 20 21 22 1.3476 1.4969 1.5383 1.4467 1.0814 1.3752 1.3869 1.4725 1.3994 1.0838 1.4041 1.5023 1.3856 1.0844 1.392 1.083 1.5063 1.0248 1.7433 1.7563 1.0877 1.0865 1.0874 1.0924 1.0932 1.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 23 15 23 23 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 107.9686 129.0016 122.7975 110.7698 123.8451 125.3635 124.0704 127.2002 108.7165 117.0434 122.4531 120.4994 119.4932 120.6 119.9068 122.3445 118.5005 119.1546 117.9761 121.0649 120.9584 107.7985 133.1183 119.0709 104.5908 112.5598 109.3116 111.6896 110.334 108.3174 119.5042 120.5141 119.9508 107.4375 108.8139 108.3592 111.1134 110.7376 110.276 110.5462 110.3723 111.7674 107.4132 108.3544 108.2473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 14 14 2 2 2 14 14 14 2 2 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 23 23 23 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 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 23 3 15 23 24 25 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 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 2.4958 -179.1147 -172.0036 6.3859 -3.8226 117.6224 -121.9672 171.0932 -67.4618 52.9486 -14.0863 163.8917 172.1409 -9.881 -0.0678 178.6028 -178.4275 0.2431 -0.2201 -179.4805 -178.7653 1.9743 178.782 -0.1078 -2.4414 178.6688 -177.4742 60.5087 -60.0288 3.7981 -118.219 121.2435 0.4377 -179.6273 179.7134 -0.3516 -0.3523 179.8883 179.7123 -0.0471 125.0274 -116.2808 4.2458 -55.0379 63.6539 -175.8195 0.0192 -179.6987 179.777 0.0591 -178.3445 0.2072 1.3737 179.9255 -57.9291 62.4615 -177.6178 59.381 179.7716 -60.3076 -178.9101 -58.5195 61.4012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00348 0.00762 0.00988 0.01289 0.01589 0.01622 0.01831 0.01949 0.02090 0.02161 0.02385 0.02571 0.03302 0.03341 0.04306 0.04795 0.04845 0.05529 0.05723 0.05867 0.05914 0.07045 0.10305 0.11464 0.11952 0.12305 0.12489 0.12628 0.13305 0.13430 0.14581 0.14819 0.16190 0.16515 0.17291 0.18162 0.18559 0.18665 0.19199 0.20048 0.21882 0.22447 0.24967 0.25840 0.27459 0.28628 0.30692 0.31627 0.32330 0.33692 0.34019 0.34274 0.34481 0.34917 0.35582 0.35824 0.36135 0.36179 0.36496 0.36636 0.37079 0.39677 0.42908 0.43711 0.45678 0.48076 0.52116 0.53966 Angle between quadratic step and forces= 80.34 degrees. 1 2 0.00024821 0.00000010 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.54663 2.82867 2.90701 2.73384 2.04353 2.59874 2.62093 2.78253 2.64446 2.04802 2.65333 2.83899 2.61843 2.04930 2.63049 2.04652 2.84649 1.93651 3.29430 3.31886 2.05551 2.05312 2.05488 2.06431 2.06582 2.06018 1.88441 2.25150 2.14322 1.93330 2.16151 2.18801 2.16544 2.22006 1.89746 2.04279 2.13721 2.10311 2.08555 2.10487 2.09277 2.13531 2.06822 2.07964 2.05907 2.11298 2.11112 1.88144 2.32335 2.07818 1.82545 1.96454 1.90785 1.94935 1.92569 1.89050 2.08574 2.10337 2.09354 1.87514 1.89916 1.89122 1.93930 1.93273 1.92468 1.92940 1.92636 1.95071 1.87471 1.89114 1.88927 0.04356 -3.12614 -3.00203 0.11145 -0.06672 2.05290 -2.12873 2.98614 -1.17743 0.92413 -0.24585 2.86045 3.00443 -0.17246 -0.00118 3.11721 -3.11415 0.00424 -0.00384 -3.13252 -3.12004 0.03446 3.12033 -0.00188 -0.04261 3.11836 -3.09751 1.05608 -1.04770 0.06629 -2.06331 2.11610 0.00764 -3.13509 3.13659 -0.00614 -0.00615 3.13964 3.13657 -0.00082 2.18214 -2.02948 0.07410 -0.96059 1.11097 -3.06863 0.00034 -3.13633 3.13770 0.00103 -3.11270 0.00362 0.02398 3.14029 -1.01105 1.09016 -3.10001 1.03639 3.13761 -1.05257 -3.12257 -1.02136 1.07165 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00003 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00005 -0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00006 0.00007 -0.00002 -0.00006 -0.00003 -0.00007 -0.00087 -0.00085 -0.00089 -0.00086 -0.00084 -0.00088 -0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00003 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00005 -0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00006 0.00007 -0.00002 -0.00006 -0.00003 -0.00007 -0.00087 -0.00085 -0.00089 -0.00086 -0.00084 -0.00088 -0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 2.54664 2.82869 2.90700 2.73383 2.04353 2.59874 2.62092 2.78253 2.64445 2.04802 2.65334 2.83898 2.61843 2.04930 2.63050 2.04652 2.84647 1.93651 3.29430 3.31887 2.05551 2.05312 2.05488 2.06434 2.06581 2.06017 1.88440 2.25151 2.14321 1.93330 2.16150 2.18801 2.16543 2.22006 1.89747 2.04280 2.13723 2.10309 2.08555 2.10484 2.09279 2.13531 2.06822 2.07965 2.05907 2.11299 2.11112 1.88144 2.32335 2.07818 1.82545 1.96454 1.90785 1.94935 1.92569 1.89050 2.08577 2.10337 2.09351 1.87515 1.89916 1.89123 1.93929 1.93273 1.92467 1.92941 1.92636 1.95069 1.87472 1.89116 1.88925 0.04356 -3.12612 -3.00200 0.11150 -0.06671 2.05290 -2.12872 2.98612 -1.17745 0.92411 -0.24585 2.86044 3.00446 -0.17243 -0.00119 3.11723 -3.11417 0.00424 -0.00386 -3.13258 -3.12005 0.03443 3.12035 -0.00188 -0.04261 3.11835 -3.09753 1.05605 -1.04772 0.06628 -2.06332 2.11609 0.00767 -3.13505 3.13665 -0.00607 -0.00617 3.13959 3.13654 -0.00089 2.18127 -2.03034 0.07321 -0.96145 1.11013 -3.06951 0.00033 -3.13635 3.13774 0.00105 -3.11271 0.00363 0.02398 3.14032 -1.01107 1.09015 -3.10003 1.03637 3.13759 -1.05259 -3.12259 -1.02137 1.07163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001420 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.123656e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 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 23 24 25 16 17 18 20 21 22 1.3476 1.4969 1.5383 1.4467 1.0814 1.3752 1.3869 1.4725 1.3994 1.0838 1.4041 1.5023 1.3856 1.0844 1.392 1.083 1.5063 1.0248 1.7433 1.7563 1.0877 1.0865 1.0874 1.0924 1.0932 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 23 15 23 23 24 25 25 16 17 18 17 18 18 20 21 22 21 22 22 107.9686 129.0016 122.7975 110.7698 123.8451 125.3635 124.0704 127.2002 108.7165 117.0434 122.4531 120.4994 119.4932 120.6 119.9068 122.3445 118.5005 119.1546 117.9761 121.0649 120.9584 107.7985 133.1183 119.0709 104.5908 112.5598 109.3116 111.6896 110.334 108.3174 119.5042 120.5141 119.9508 107.4375 108.8139 108.3592 111.1134 110.7376 110.276 110.5462 110.3723 111.7674 107.4132 108.3544 108.2473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 2 14 14 14 2 2 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 23 23 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 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 8 13 8 13 3 15 23 3 15 23 24 25 24 25 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 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 2.4958 -179.1147 -172.0036 6.3859 -3.8226 117.6224 -121.9672 171.0932 -67.4618 52.9486 -14.0863 163.8917 172.1409 -9.881 -0.0678 178.6028 -178.4275 0.2431 -0.2201 -179.4805 -178.7653 1.9743 178.782 -0.1078 -2.4414 178.6688 -177.4742 60.5087 -60.0288 3.7981 -118.219 121.2435 0.4377 -179.6273 179.7134 -0.3516 -0.3523 179.8883 179.7123 -0.0471 125.0274 -116.2808 4.2458 -55.0379 63.6539 -175.8195 0.0192 -179.6987 179.777 0.0591 -178.3445 0.2072 1.3737 179.9255 -57.9291 62.4615 -177.6178 59.381 179.7716 -60.3076 -178.9101 -58.5195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.347620 0.000000 2.349296 2.289785 0.000000 3.695451 3.618026 1.375194 0.000000 4.663553 4.207113 2.366304 1.399389 0.000000 4.627587 3.792327 2.715918 2.421656 1.404083 0.000000 3.667613 2.604498 2.395279 2.834752 2.443996 1.385615 0.000000 2.300365 1.446685 1.386934 2.439617 2.790133 2.380579 1.391994 0.000000 4.239604 4.443256 2.159912 1.083766 2.161548 3.409005 3.918500 3.425016 0.000000 5.651831 4.715004 3.800254 3.395319 2.144894 1.084441 2.135415 3.365359 4.294510 0.000000 4.202009 2.940765 3.385786 3.917712 3.425632 2.154388 1.082973 2.159035 5.001455 2.472820 0.000000 1.496868 2.302453 1.472451 2.551038 3.777808 4.173329 3.639740 2.324289 2.858918 5.256862 4.482885 0.000000 2.146803 1.081388 3.329004 4.610824 5.027345 4.367161 3.026968 2.252367 5.488597 5.147853 2.969727 3.347770 0.000000 1.538325 2.606122 3.826119 5.120789 6.170566 6.151553 5.134270 3.803094 5.513920 7.163251 5.542116 2.664889 2.935411 0.000000 2.497914 3.381455 2.465044 3.135655 4.405014 4.980692 4.601747 3.397774 3.123424 6.033268 5.458173 1.506295 4.346260 3.268753 0.000000 2.693644 3.277620 2.673948 3.384547 4.438094 4.825509 4.373980 3.292423 3.576819 5.819144 5.132994 2.105717 4.129872 3.557230 1.087728 0.000000 2.750165 3.895847 3.392325 4.139413 5.448195 6.001393 5.518608 4.226692 4.037356 7.065708 6.311744 2.122469 4.755609 2.970020 1.086463 1.793026 0.000000 3.420232 4.195468 2.695284 2.860841 4.159864 5.011250 4.931499 3.889512 2.505488 6.026206 5.895548 2.117349 5.221964 4.257955 1.087396 1.789750 1.783719 0.000000 6.098451 5.707521 3.757751 2.521038 1.502327 2.516323 3.806971 4.292092 2.737866 2.693328 4.670526 5.067724 6.524224 7.578540 5.509429 5.580430 6.544452 5.022590 0.000000 6.680945 6.192250 4.400617 3.265189 2.145282 2.790535 4.114701 4.774716 3.536187 2.681796 4.850466 5.745653 6.931256 8.152196 6.374344 6.497571 7.386743 5.936003 1.092386 0.000000 6.665568 6.198496 4.367650 3.213941 2.143709 2.845368 4.155491 4.778681 3.455809 2.782840 4.912013 5.686633 6.959338 8.170886 5.947873 5.841738 7.013641 5.461386 1.093185 1.761563 0.000000 6.320438 6.154482 3.993551 2.627270 2.158768 3.429176 4.599774 4.819912 2.387993 3.753349 5.551331 5.102830 7.069013 7.721246 5.392083 5.606726 6.365230 4.723326 1.090203 1.769711 1.769164 0.000000 2.074919 2.993399 2.065648 2.854313 4.144086 4.688107 4.271272 3.021165 2.918383 5.758597 5.135519 1.024756 3.987150 2.867768 2.071060 2.946708 2.388727 2.400617 5.308387 5.894603 6.064808 5.204398 0.000000 2.836695 3.293366 5.158249 6.521829 7.388177 7.085220 5.863676 4.722969 7.062889 7.993047 5.965067 4.237503 3.004373 1.743267 4.806524 4.826496 4.508703 5.857024 8.862617 9.379464 9.384927 9.146000 4.547344 0.000000 2.862602 4.144540 4.675502 5.746917 6.994806 7.274577 6.462817 5.082467 5.823364 8.336238 7.029703 3.259554 4.638813 1.756264 3.510665 4.150097 2.786518 4.276688 8.254796 8.857540 8.929114 8.171657 3.001658 3.029938 0.000000 1.2627522 0.2765301 0.2353610 1 -1387.55630511 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.53D-14 1.28D-09 XBig12= 1.20D+02 7.71D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.53D-14 1.28D-09 XBig12= 8.97D+00 5.97D-01. 75 vectors produced by pass 2 Test12= 2.53D-14 1.28D-09 XBig12= 2.55D-01 9.90D-02. 75 vectors produced by pass 3 Test12= 2.53D-14 1.28D-09 XBig12= 3.37D-03 9.25D-03. 75 vectors produced by pass 4 Test12= 2.53D-14 1.28D-09 XBig12= 3.55D-05 7.47D-04. 75 vectors produced by pass 5 Test12= 2.53D-14 1.28D-09 XBig12= 3.94D-07 6.69D-05. 75 vectors produced by pass 6 Test12= 2.53D-14 1.28D-09 XBig12= 3.55D-09 6.76D-06. 32 vectors produced by pass 7 Test12= 2.53D-14 1.28D-09 XBig12= 2.41D-11 5.14D-07. 3 vectors produced by pass 8 Test12= 2.53D-14 1.28D-09 XBig12= 1.36D-13 2.88D-08. 2 vectors produced by pass 9 Test12= 2.53D-14 1.28D-09 XBig12= 7.08D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 562 with 78 vectors. Isotropic polarizability for W= 0.000000 185.39 Bohr**3. 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112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 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 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|25 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 1.10452 0.88458 0.23134 0.19681 0.19786 0.75271 0.53918 0.46693 0.48628 0.48905 0.14903 0.15860 0.38889 -0.06171 0.12980 -0.11265 0.10954 0.00630 0.00866 0.00875 0.01666 0.02338 1.10457 0.88444 0.23290 0.23425 0.16089 0.77465 0.54005 0.51905 0.40562 0.44732 0.16419 0.21236 0.27660 -0.97098 0.10094 0.02406 0.03093 0.00566 0.01282 0.00813 0.01645 0.01784 1.10445 0.88456 0.20164 0.23057 0.20148 0.75969 0.47711 0.52229 0.49354 0.40654 0.02966 0.20245 0.34988 0.50179 0.25678 0.30926 0.21481 0.01063 0.01301 0.01063 0.02704 0.02632 1.10436 0.88465 0.23355 0.22499 0.18456 0.75452 0.52719 0.51350 0.46059 0.43691 0.14190 0.28089 0.33930 0.24845 0.34865 0.18045 0.03351 0.00464 0.01185 0.00638 0.01850 0.01504 1.10453 0.88480 0.23037 0.22339 0.16948 0.76761 0.53313 0.51611 0.42961 0.41170 0.22215 0.22778 0.31072 -0.31018 0.30148 -0.32232 -0.09636 0.00682 0.01393 0.00966 0.02131 0.02197 1.10442 0.88468 0.23657 0.22329 0.17748 0.75799 0.53149 0.51286 0.44615 0.46938 0.22308 0.19940 0.31499 0.21833 -0.07233 -0.04801 0.01316 0.00588 0.00819 0.00757 0.01616 0.01841 1.10444 0.88465 0.23614 0.22515 0.17504 0.75970 0.53462 0.51521 0.44055 0.46054 0.12591 0.25036 0.31835 0.10174 -0.29869 0.12492 0.05961 0.00453 0.01209 0.00648 0.01897 0.01671 1.10431 0.88472 0.23279 0.22616 0.18814 0.75655 0.52618 0.52017 0.47705 0.38163 0.17503 0.22728 0.34548 -0.42497 -0.07253 -0.10479 -0.02876 0.00779 0.01216 0.01048 0.02791 0.01710 0.26925 0.48460 0.02539 -0.03170 0.00432 0.01394 0.00751 0.27064 0.48500 0.00468 -0.04221 0.01206 0.00710 0.00543 0.26937 0.48758 0.00273 -0.03751 0.00416 0.01389 0.00700 1.09545 0.89588 0.25538 0.26066 0.26554 0.86115 0.60218 0.61340 0.61600 0.70349 0.39422 0.39336 0.43603 -0.30536 -0.07817 -0.12293 -0.05610 0.00933 0.00619 0.00598 0.00784 0.00917 0.26667 0.47251 -0.00531 -0.04714 0.00626 0.01295 0.00608 1.13287 0.85468 0.19762 0.12955 0.09708 0.67148 0.45317 0.35096 0.28185 0.24421 0.14422 0.02761 0.07303 0.01710 0.16027 0.02374 0.05357 0.02918 0.03563 0.02848 0.05140 0.04461 1.10443 0.88478 0.23812 0.18162 0.21379 0.74377 0.55736 0.45451 0.51145 0.53234 0.36333 0.16048 0.27850 0.13490 -0.00690 -0.00392 -0.00461 0.01172 0.00426 0.01523 0.01166 0.01144 0.26895 0.47027 -0.01316 -0.02183 0.00491 0.00334 0.01341 0.27001 0.45793 0.03107 0.06230 0.01353 0.00487 0.00443 0.27020 0.46618 0.02015 0.02063 0.00884 0.00843 0.00487 1.10422 0.88501 0.20771 0.22039 0.22079 0.73115 0.50866 0.52271 0.52641 0.50004 0.21853 0.32265 0.34495 0.07848 0.01593 0.00935 0.00032 0.00524 0.01127 0.00857 0.00955 0.00837 0.26825 0.47514 0.02464 0.00463 0.00719 0.00769 0.00808 0.26768 0.47566 0.01507 0.00003 0.00750 0.00513 0.01035 0.27071 0.48345 0.04129 -0.01054 0.00440 0.01159 0.00692 0.26187 0.36338 -0.05670 -0.04058 0.00757 0.00742 0.02123 0.77754 1.18740 0.89469 1.08819 0.99687 1.05332 -0.05606 -0.05596 -0.06654 -0.07494 1.54295 1.54475 1.54332 0.42695 0.42362 0.42642 0.37431 0.35542 0.36785 0.99439 0.93899 1.00056 0.42790 0.35445 0.44271 0.00232 0.00350 0.00451 0.00316 0.00703 0.77754 1.18740 0.89472 1.08816 0.99581 1.05431 -0.09463 -0.06854 -0.08230 -0.06761 1.54196 1.54487 1.54419 0.42884 0.42339 0.42478 0.38361 0.35423 0.35935 1.03206 0.93487 0.96963 0.46845 0.35543 0.41720 0.00236 0.00315 0.00642 0.00323 0.00481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C H H H N H B C H H H C H H H H Cl Cl -0.174509 0.797257 -1.234118 -0.954402 0.322325 -0.249132 -0.077048 0.510137 0.226702 0.257298 0.252776 0.131283 0.287983 -0.102309 -0.398230 0.274111 0.155865 0.200705 -0.460320 0.204373 0.218568 0.192186 0.435807 0.070395 0.112299 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 24 25 C C C C C C C C N B C C Cl Cl -0.174509 1.085240 -1.234118 -0.727701 0.322325 0.008167 0.175728 0.510137 0.567090 -0.102309 0.232450 0.154807 0.070395 0.112299 1.00000 273.682 -3.791 167.483 2.988 29.449 114.997 218.908 -4.645 174.939 0.935 30.842 127.044 -0.0029 -0.0028 -0.0023 18.0216 24.0858 40.3694 51.2024 71.4937 104.5532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.2959 69.0100 104.4327 115.6989 156.6566 178.9126 200.7469 234.4005 240.0505 284.7591 326.4589 346.7507 369.0563 378.6995 442.1818 488.8970 507.3906 533.3141 588.2440 618.1232 653.0336 747.4991 755.8833 772.3786 843.2048 857.0963 885.0786 912.3223 946.2819 964.9893 979.8784 1010.2764 1025.1405 1042.6636 1065.7362 1127.1368 1168.8783 1172.0388 1182.4164 1200.9466 1243.8946 1266.3337 1300.7281 1317.9260 1348.9678 1387.4388 1412.9186 1422.1248 1463.8371 1475.2463 1483.3462 1491.7926 1509.4723 1519.5646 1553.4470 1626.1605 1672.4263 1697.8737 3057.7911 3102.7663 3127.5759 3150.9522 3201.8225 3210.0772 3214.6601 3217.3992 3226.6668 3247.5519 3490.5238 6.0838 7.3432 3.2754 1.3100 3.5944 3.1871 12.6902 4.3816 2.5319 1.2449 3.8122 4.1057 12.8518 3.1769 3.2497 5.0761 5.9688 3.6280 3.9200 4.1907 5.0313 4.5921 6.1824 4.6440 2.3959 1.6690 3.4830 1.3669 4.0824 1.4674 8.6526 1.3565 1.6394 3.2305 1.5892 2.3924 1.3831 1.4094 1.8037 1.4172 2.2754 2.3805 1.8491 3.9143 1.4794 3.5719 1.2220 1.2706 1.6301 1.2846 1.0420 1.0569 1.3765 1.0670 3.1254 7.5135 6.6866 7.2263 1.0374 1.0305 1.1001 1.1035 1.0909 1.1088 1.0942 1.1096 1.0958 1.0986 1.0730 0.0091 0.0206 0.0210 0.0103 0.0520 0.0601 0.3013 0.1418 0.0860 0.0595 0.2394 0.2909 1.0313 0.2684 0.3744 0.7148 0.9054 0.6080 0.7992 0.9434 1.2642 1.5118 2.0812 1.6323 1.0037 0.7224 1.6076 0.6703 2.1538 0.8051 4.8949 0.8158 1.0151 2.0692 1.0635 1.7907 1.1134 1.1407 1.4858 1.2043 2.0743 2.2491 1.8433 4.0058 1.5861 4.0511 1.4373 1.5140 2.0580 1.6473 1.3508 1.3858 1.8479 1.4516 4.4437 11.7062 11.0191 12.2737 5.7150 5.8451 6.3401 6.4552 6.5894 6.7318 6.6625 6.7672 6.7220 6.8267 7.7023 0.2438 2.2868 1.7895 1.7821 0.2866 4.8277 3.7612 0.4528 0.8966 0.7842 1.0741 2.8567 1.2780 0.2617 9.8669 9.4564 6.3761 20.0681 1.2466 14.9635 28.3539 7.1940 23.7178 65.9056 33.2919 20.3495 87.2972 5.5609 20.9629 18.4520 399.6669 2.5800 16.1491 14.1160 8.4209 31.5735 62.3731 124.3118 250.5836 40.0406 105.4643 104.7124 24.0161 38.0759 12.8773 19.9582 24.2837 2.3838 16.0003 15.6170 12.4201 7.3455 5.7812 29.7704 2.6746 459.0430 213.2778 44.8652 7.8824 3.8782 5.5367 11.6209 2.3876 0.6603 0.2619 0.7406 0.6586 3.4066 112.6771 -0.00 0.03 -0.08 0.00 0.08 -0.18 -0.01 0.02 -0.04 -0.01 -0.04 0.09 -0.01 -0.04 0.08 -0.00 0.04 -0.09 0.00 0.09 -0.21 0.00 0.07 -0.17 -0.03 -0.10 0.21 -0.00 0.05 -0.10 0.01 0.14 -0.31 -0.00 0.02 -0.04 0.01 0.10 -0.23 0.01 -0.00 0.00 0.02 0.03 -0.04 0.02 0.03 -0.04 0.02 0.03 -0.05 0.02 0.02 -0.04 -0.03 -0.12 0.28 -0.14 -0.18 0.30 0.09 -0.08 0.36 -0.05 -0.15 0.33 -0.01 0.02 -0.05 -0.00 -0.12 0.21 0.02 0.07 -0.08 -0.01 -0.01 -0.16 0.01 -0.02 -0.10 -0.03 0.03 -0.12 -0.05 0.05 -0.06 -0.04 0.03 0.08 0.00 -0.01 0.15 0.03 -0.02 0.08 0.01 -0.00 -0.06 -0.09 0.06 -0.10 0.02 -0.03 0.27 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