Gaussian 16 GINC-IRENE6285 PENASFRA me_cinnoline_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 158.93139999999997 1 1 AuxInfo=1/0/N:17,21,4,5,3,12,13,6,2,1,10,25,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:25nC3C3C3C3C3C3HHHBNC3C3HHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s17;s17;s17;s10;s21;s21;s21;s11s13;/rC:-.1455,.0851,-.7888;1.2728,.1818,-.8854;1.7053,1.4291,-1.2798;.8306,2.5192,-1.5395;-.5265,2.4054,-1.4137;-1.0589,1.1527,-1.0286;2.7715,1.597,-1.3923;1.2585,3.4696,-1.8397;-1.1923,3.2391,-1.6004;2.2216,-1.0736,-.449;-.6748,-1.1109,-.4493;-2.413,.8599,-.8603;-2.7946,-.4183,-.4878;-3.8316,-.69,-.3443;-3.1666,1.6221,-1.0224;.0205,-1.8658,-.3438;3.6672,-1.0321,-1.1933;4.2629,-.1562,-.8964;4.2669,-1.9122,-.9308;3.5916,-1.0122,-2.2886;2.3638,-1.0404,1.1873;1.4057,-1.0753,1.7264;2.9568,-1.8922,1.5431;2.8786,-.1293,1.5227;-1.9235,-1.4101,-.2931; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_cinnoline_prot.log nprocshared=128 mem=30GB chk=me_cinnoline_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=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_cinnoline_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 4 4 5 5 6 10 10 11 11 12 12 13 13 17 17 17 21 21 21 2 6 11 3 10 4 7 5 8 6 9 12 17 21 16 25 13 15 14 25 18 19 20 22 23 24 1.4248 1.4254 1.3512 1.3778 1.6331 1.4215 1.0852 1.3677 1.0847 1.4146 1.0832 1.3956 1.6265 1.6428 1.0317 1.2935 1.385 1.084 1.0816 1.3343 1.1001 1.0969 1.0981 1.0999 1.0971 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 17 1 1 16 6 6 13 12 12 14 10 10 10 18 18 19 10 10 10 22 22 23 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 21 21 16 25 25 13 15 15 14 25 25 18 19 20 19 20 20 22 23 24 23 24 24 13 125.1423 117.8455 117.0115 113.162 120.5309 126.162 123.5964 118.5645 117.8372 122.0043 118.6676 119.3268 118.1743 122.0118 119.8138 117.899 116.3824 125.7186 111.9931 107.5139 112.2332 114.1554 127.8281 117.9707 119.5619 120.5968 119.8408 122.1172 123.053 114.8259 112.2111 110.8564 113.3114 106.1539 106.9775 106.9131 114.3414 110.7366 111.1787 106.6959 106.5487 106.9418 116.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 21 21 21 2 2 2 17 17 17 1 16 6 6 15 15 12 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 17 17 17 17 17 17 21 21 21 21 21 21 25 25 13 13 13 13 25 25 3 10 3 10 5 12 5 12 16 25 16 25 4 7 4 7 17 21 17 21 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 18 19 20 18 19 20 22 23 24 22 23 24 13 13 14 25 14 25 11 11 -1.718 174.1654 177.9779 -6.1387 1.0451 -179.0019 -178.6531 1.3 -3.3587 179.1765 176.3622 -1.1027 1.1661 -179.3444 -174.4414 5.0481 155.5759 -80.6885 -29.1132 94.6225 0.025 179.5999 -179.468 0.1069 -0.8014 179.2727 179.6264 -0.2995 0.2867 -179.6615 -179.7857 0.2661 -0.4133 179.8472 179.5356 -0.2038 64.6898 -176.8104 -56.6009 -56.3558 62.144 -177.6465 56.8786 177.4384 -63.8213 -179.5322 -58.9724 59.7679 -0.1423 -177.5231 179.897 -0.8699 -0.3615 178.8716 1.1631 -179.5525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00235 0.01195 0.01565 0.01885 0.01938 0.02019 0.02062 0.02120 0.02159 0.02232 0.02246 0.02276 0.02316 0.02411 0.02447 0.02559 0.02767 0.04721 0.04936 0.06286 0.07315 0.11795 0.13743 0.15318 0.15467 0.15891 0.15987 0.16002 0.16017 0.16028 0.16129 0.16210 0.16462 0.20738 0.21105 0.21918 0.22165 0.22477 0.23207 0.24171 0.24569 0.24944 0.26386 0.28589 0.31364 0.33254 0.33631 0.33886 0.33922 0.34244 0.34687 0.35424 0.35496 0.35569 0.35627 0.35806 0.38287 0.41679 0.42003 0.42455 0.43509 0.44230 0.47063 0.48789 0.50261 0.54640 0.56888 0.67171 -4.61173117e-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 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 2.69544 2.69018 2.56213 2.60438 3.00170 2.68543 2.04916 2.57032 2.04615 2.68653 2.04658 2.63186 2.95434 2.97350 1.92004 2.45494 2.62233 2.04797 2.04338 2.50679 2.08029 2.06686 2.06328 2.06743 2.08320 2.06635 2.14142 2.11586 2.02554 2.00575 2.19955 2.07552 2.15994 2.07190 2.05120 2.10512 2.07885 2.09921 2.07971 2.12476 2.07869 2.07384 2.04896 2.16038 2.07717 2.12597 2.07919 2.07225 2.22838 1.98254 2.08497 2.10339 2.09482 2.13671 2.13758 2.00887 1.87394 1.94608 2.02060 1.83478 1.87355 1.90395 2.03382 1.90216 1.92752 1.89043 1.88130 1.81580 2.04086 -0.01381 3.05245 3.09736 -0.11957 -0.01387 3.12356 -3.12650 0.01093 0.02076 -3.12749 3.13385 -0.01440 0.03484 -3.12531 -3.03715 0.08588 2.69842 -0.48796 -0.52123 2.57557 -0.02804 3.11895 3.13191 -0.00429 -0.00253 -3.13542 3.13360 0.00071 0.02200 -3.11514 -3.12806 0.01798 -0.00115 -3.14134 3.13605 -0.00414 1.67180 -2.61037 -0.42020 -1.42622 0.57480 2.76497 -0.42289 1.72210 -2.57662 2.67385 -1.46434 0.52012 0.00613 3.14134 3.14108 -0.00760 -0.00191 3.13260 0.00552 3.14050 -0.00001 -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 0.00001 -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 -0.00001 0.00001 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 0.00001 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 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00006 0.00002 -0.00006 -0.00002 -0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00020 -0.00020 0.00003 -0.00007 0.00010 -0.00006 -0.00002 0.00006 -0.00001 -0.00003 -0.00005 0.00005 0.00000 0.00004 0.00005 -0.00001 0.00000 -0.00005 -0.00007 0.00000 -0.00002 0.00008 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00021 0.00007 -0.00020 0.00008 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00003 0.00004 0.00003 0.00005 0.00001 0.00003 0.00003 0.00005 0.00000 0.00002 0.00062 0.00054 0.00032 0.00035 0.00027 0.00005 -0.00013 -0.00013 -0.00005 0.00015 0.00015 0.00023 0.00002 -0.00002 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00001 -0.00007 0.00008 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00011 0.00005 0.00003 0.00005 -0.00005 0.00003 -0.00003 -0.00006 0.00001 -0.00001 0.00008 0.00001 0.00000 -0.00003 -0.00006 0.00007 0.00004 0.00003 0.00006 -0.00007 -0.00004 -0.00008 -0.00004 0.00001 0.00005 0.00004 0.00000 0.00006 0.00003 0.00011 -0.00018 0.00008 -0.00022 -0.00005 0.00004 -0.00002 0.00007 0.00004 0.00005 -0.00004 -0.00004 -0.00004 -0.00007 -0.00004 -0.00007 0.00000 -0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00011 0.00027 0.00029 0.00040 0.00031 0.00022 0.00021 0.00001 -0.00007 -0.00008 -0.00003 0.00001 0.00002 0.00002 0.00008 0.00008 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00006 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00015 0.00006 -0.00002 0.00005 -0.00003 -0.00004 0.00000 0.00001 -0.00004 0.00003 0.00006 0.00000 0.00002 -0.00001 0.00006 0.00004 -0.00002 -0.00001 -0.00006 -0.00006 -0.00000 0.00000 0.00004 0.00005 0.00001 0.00001 0.00003 0.00003 -0.00010 -0.00012 -0.00012 -0.00014 -0.00004 0.00002 -0.00004 0.00002 0.00004 0.00006 -0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 -0.00001 0.00004 0.00000 0.00060 0.00055 0.00043 0.00062 0.00057 0.00045 0.00017 0.00009 0.00016 0.00016 0.00008 0.00015 -0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00002 0.00000 2.69541 2.69017 2.56214 2.60438 3.00167 2.68543 2.04915 2.57033 2.04615 2.68653 2.04657 2.63186 2.95435 2.97351 1.92005 2.45494 2.62233 2.04797 2.04338 2.50680 2.08028 2.06688 2.06327 2.06744 2.08320 2.06633 2.14142 2.11585 2.02555 2.00576 2.19959 2.07546 2.15994 2.07189 2.05122 2.10511 2.07885 2.09921 2.07970 2.12475 2.07870 2.07384 2.04895 2.16039 2.07722 2.12592 2.07920 2.07226 2.22837 1.98254 2.08497 2.10339 2.09482 2.13672 2.13758 2.00887 1.87403 1.94593 2.02067 1.83476 1.87360 1.90392 2.03378 1.90216 1.92752 1.89039 1.88133 1.81586 2.04086 -0.01379 3.05244 3.09742 -0.11953 -0.01389 3.12355 -3.12656 0.01087 0.02076 -3.12749 3.13389 -0.01436 0.03485 -3.12530 -3.03713 0.08590 2.69832 -0.48808 -0.52135 2.57543 -0.02808 3.11897 3.13187 -0.00427 -0.00249 -3.13537 3.13358 0.00071 0.02199 -3.11516 -3.12809 0.01795 -0.00111 -3.14134 3.13610 -0.00413 1.67240 -2.60982 -0.41977 -1.42560 0.57537 2.76542 -0.42272 1.72219 -2.57646 2.67401 -1.46426 0.52027 0.00612 3.14134 3.14106 -0.00760 -0.00189 3.13264 0.00550 3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000967 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.785058e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 10 10 11 11 12 12 13 13 17 17 17 21 21 21 2 6 11 3 10 4 7 5 8 6 9 12 17 21 16 25 13 15 14 25 18 19 20 22 23 24 1.4264 1.4236 1.3558 1.3782 1.5884 1.4211 1.0844 1.3602 1.0828 1.4217 1.083 1.3927 1.5634 1.5735 1.016 1.2991 1.3877 1.0837 1.0813 1.3265 1.1008 1.0937 1.0918 1.094 1.1024 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 17 1 1 16 6 6 13 12 12 14 10 10 10 18 18 19 10 10 10 22 22 23 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 21 21 16 25 25 13 15 15 14 25 25 18 19 20 19 20 20 22 23 24 23 24 24 13 122.6943 121.2296 116.0549 114.9207 126.0247 118.9183 123.7557 118.7111 117.5251 120.6143 119.1093 120.2757 119.1583 121.7396 119.1002 118.8222 117.3967 123.7806 119.0132 121.8093 119.1286 118.7312 127.6765 113.5913 119.4599 120.5156 120.0244 122.4247 122.4743 115.0999 107.3691 111.5024 115.7721 105.1253 107.3466 109.0884 116.5295 108.9857 110.4385 108.3138 107.7903 104.0379 116.9324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 21 21 21 2 2 2 17 17 17 1 16 6 6 15 15 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 17 17 17 17 17 17 21 21 21 21 21 21 25 25 13 13 13 13 25 3 10 3 10 5 12 5 12 16 25 16 25 4 7 4 7 17 21 17 21 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 18 19 20 18 19 20 22 23 24 22 23 24 13 13 14 25 14 25 11 -0.7911 174.8925 177.4654 -6.851 -0.7946 178.9667 -179.1351 0.6262 1.1897 -179.1921 179.5565 -0.8253 1.9962 -179.0672 -174.0161 4.9205 154.6083 -27.9583 -29.8641 147.5693 -1.6067 178.7026 179.445 -0.2457 -0.145 -179.6466 179.5421 0.0406 1.2604 -178.4846 -179.2248 1.0302 -0.0657 -179.9854 179.6827 -0.237 95.7869 -149.5631 -24.0758 -81.7163 32.9337 158.4211 -24.23 98.6692 -147.6297 153.2005 -83.9003 29.8009 0.3511 179.9858 179.9706 -0.4354 -0.1093 179.4846 0.3162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 7 No pseudopotential on this center. 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999997 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6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10452 0.88469 0.24676 0.20498 0.17519 0.77286 0.56017 0.48674 0.44884 0.38148 0.07227 0.11374 0.26772 0.17171 0.34424 0.24941 0.09622 0.00976 0.01740 0.01361 0.02372 0.02838 1.10443 0.88474 0.22310 0.22747 0.18338 0.75341 0.52384 0.52978 0.45718 0.46956 0.15330 0.26202 0.34201 -0.15147 0.01113 0.06675 -0.09210 0.00693 0.00853 0.00817 0.01735 0.01263 1.10455 0.88458 0.23772 0.22401 0.16561 0.76966 0.54124 0.51032 0.41510 0.47215 0.27140 0.19376 0.27853 -0.11783 -0.01116 0.03987 -0.03119 0.00743 0.00744 0.00975 0.01932 0.01622 1.10445 0.88463 0.24196 0.22029 0.17434 0.76199 0.53609 0.51231 0.43852 0.45873 0.15553 0.26469 0.31769 0.26516 0.00958 0.12886 0.02609 0.00464 0.01128 0.00627 0.01697 0.01833 1.10443 0.88463 0.24643 0.21495 0.17658 0.76109 0.54136 0.50434 0.44374 0.45638 0.19482 0.20963 0.30288 0.23085 0.01387 0.02671 0.05789 0.00522 0.01109 0.00649 0.01444 0.02018 1.10438 0.88477 0.23676 0.22235 0.18051 0.76368 0.53564 0.51948 0.46090 0.39689 0.16897 0.28691 0.33319 -0.25715 0.00966 -0.23074 -0.11312 0.00864 0.01166 0.00967 0.01921 0.02377 0.27125 0.47790 0.00312 -0.04712 0.01535 0.00449 0.00478 0.26989 0.48372 -0.01227 -0.05655 0.00534 0.01223 0.00698 0.26907 0.48439 -0.00109 -0.03594 0.00890 0.01002 0.00615 1.13284 0.85400 0.19028 0.10155 0.15845 0.66430 0.40072 0.23025 0.33795 0.32095 0.05715 0.05746 0.01320 0.02869 -0.04458 0.01321 0.01673 0.02482 0.03005 0.01718 0.01940 0.02563 1.09534 0.89586 0.25285 0.27026 0.27279 0.86524 0.58537 0.61894 0.62304 0.62972 0.26504 0.36608 0.47062 -0.14190 -0.07806 -0.08102 -0.06465 0.00457 0.00995 0.00432 0.01178 0.01729 1.10452 0.88454 0.24177 0.22468 0.16499 0.77366 0.54442 0.51514 0.41631 0.44845 0.17933 0.20101 0.27541 -0.95999 -0.08068 0.02741 0.02003 0.00622 0.01002 0.00728 0.01531 0.01843 1.10444 0.88465 0.23644 0.22037 0.18103 0.76398 0.53572 0.50097 0.45396 0.46643 0.23134 0.15265 0.28522 0.36822 0.07580 0.11337 0.04238 0.00768 0.01099 0.01087 0.02524 0.02258 0.26949 0.47669 -0.02268 -0.05890 0.01454 0.00438 0.00487 0.26734 0.47985 -0.01817 -0.06488 0.01037 0.00912 0.00527 0.26276 0.38042 -0.04309 -0.01484 0.01303 0.01580 0.01070 1.10418 0.88494 0.22600 0.21184 0.21604 0.72132 0.53658 0.50437 0.51115 0.53038 0.35724 0.38684 0.34525 0.17353 -0.05234 0.03394 -0.01024 0.00918 0.00494 0.00505 0.00427 0.00665 0.26091 0.47693 0.02061 0.01313 0.00965 0.00815 0.00697 0.26611 0.47444 0.03534 0.00274 0.00778 0.01146 0.00504 0.26912 0.47505 0.06241 0.01579 0.00600 0.00548 0.01262 1.10419 0.88494 0.21570 0.21477 0.22256 0.71770 0.50745 0.51157 0.52703 0.56515 0.42948 0.36893 0.34489 0.18875 0.03316 -0.03226 -0.01724 0.00274 0.01168 0.00563 0.00700 0.00292 0.26882 0.47000 0.05230 0.01065 0.00837 0.00637 0.00912 0.26069 0.48272 0.01758 0.01566 0.00551 0.01270 0.00669 0.26559 0.46624 0.02402 0.00926 0.01099 0.00568 0.00753 1.09581 0.89545 0.22098 0.30258 0.22445 0.92141 0.52302 0.66565 0.52203 0.77169 0.13502 0.36615 0.37636 -0.11190 -0.00204 -0.03556 -0.01619 0.00611 0.01126 0.00553 0.01183 0.01383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C H H H B N C C H H H C H H H C H H H N -0.674396 -0.002147 -0.008478 -0.558398 -0.427997 0.423988 0.270229 0.290653 0.258505 0.349769 0.106565 0.961746 -0.694335 0.311597 0.311097 0.375209 -0.711145 0.203659 0.197096 0.153529 -0.816753 0.174379 0.198436 0.210680 0.096512 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.485659 -0.465807 -0.464981 -0.448743 -0.412772 -0.130547 -0.066892 -0.055987 -0.005950 0.006086 1.913378 1.423439 1.250171 1.248271 1.242245 1.600480 1.442487 1.181066 0.186533 0.179594 5.201645566048D+02 -1.1316 2.6357 -3.8517 4.8024 -44.5006 -58.5434 -69.2849 -4.5894 2.5577 -10.3538 12.9424 -1.1004 -11.8419 -4.5894 2.5577 -10.3538 -102.1063 -19.5845 142.9451 -17.3666 -1.5210 30.4465 -23.0131 2.3050 18.6608 -2.1583 -1654.8930 -781.7154 -602.1574 61.8956 75.8084 60.4424 164.5387 38.0622 226.6526 -430.3194 -409.3022 -192.2323 44.7421 14.1435 30.6385 0 -522.3980451 8.425E-9 1.303E-5 9.6223232,-0.8181336,-8.8041897,-3.4121073,1.9016202,-7.6978054 C01 [X(C10H12B1N2)] -1.0110384 0.6274172 -0.2726809 0.000002613 -0.000001989 -0.000013378 -0.000008356 0.000001748 0.000013360 0.000003369 0.000004255 0.000011266 0.000002000 0.000006011 0.000010204 -0.000006821 -0.000002561 -0.000003353 0.000004672 -0.000007660 -0.000009817 -0.000000821 0.000010827 0.000020361 -0.000001730 0.000005936 0.000011104 -0.000002483 -0.000006131 -0.000008150 0.000000396 0.000000580 0.000000066 0.000001318 -0.000008901 -0.000008601 -0.000003135 -0.000016339 -0.000023399 -0.000001442 -0.000013914 -0.000028921 0.000000844 -0.000024300 -0.000035938 -0.000000955 -0.000015584 -0.000024217 0.000000839 -0.000006996 -0.000009049 0.000008825 0.000030072 0.000022473 0.000001354 0.000016313 0.000026360 0.000005338 0.000013653 0.000023750 0.000015886 0.000018568 0.000020619 0.000008298 0.000005505 0.000017408 -0.000019216 -0.000002702 -0.000000501 -0.000002983 0.000000012 0.000001871 -0.000010714 0.000009088 0.000009246 0.000002905 -0.000015490 -0.000022764 158.93139999999997 AuxInfo=1/0/N:17,21,4,5,3,12,13,6,2,1,10,25,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:25nC3C3C3C3C3C3HHHBNC3C3HHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s17;s17;s17;s10;s21;s21;s21;s11s13;/rC:-.099,.1701,-.6506;1.3065,.3486,-.8159;1.673,1.5161,-1.4499;.7478,2.506,-1.8783;-.5891,2.3261,-1.7045;-1.0531,1.131,-1.09;2.7266,1.7071,-1.6215;1.1206,3.4061,-2.3509;-1.3105,3.0658,-2.029;2.4422,-.6116,-.2578;-.6033,-.9563,-.0893;-2.3993,.834,-.8925;-2.7524,-.3642,-.2881;-3.782,-.643,-.111;-3.1683,1.5294,-1.2079;.0415,-1.6725,.2325;3.828,-.6469,-.9805;4.4973,.0411,-.4416;4.2999,-1.6298,-.8948;3.8244,-.3428,-2.0292;2.2305,-1.4823,1.0356;1.4822,-1.124,1.7488;1.9607,-2.5086,.7368;3.1746,-1.6023,1.5739;-1.8522,-1.2547,.1076; Gaussian 16 GINC-IRENE6285 PENASFRA me_cinnoline_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999997 AuxInfo=1/0/N:17,21,4,5,3,12,13,6,2,1,10,25,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:25nC3C3C3C3C3C3HHHBNC3C3HHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s17;s17;s17;s10;s21;s21;s21;s11s13;/rC:-.099,.1701,-.6506;1.3065,.3486,-.8159;1.673,1.5161,-1.4499;.7478,2.506,-1.8783;-.5891,2.3261,-1.7045;-1.0531,1.131,-1.09;2.7266,1.7071,-1.6215;1.1206,3.4061,-2.3509;-1.3105,3.0658,-2.029;2.4422,-.6116,-.2578;-.6033,-.9563,-.0893;-2.3993,.834,-.8925;-2.7524,-.3642,-.2881;-3.782,-.643,-.111;-3.1683,1.5294,-1.2079;.0415,-1.6725,.2325;3.828,-.6469,-.9805;4.4973,.0411,-.4416;4.2999,-1.6298,-.8948;3.8244,-.3428,-2.0292;2.2305,-1.4823,1.0356;1.4822,-1.124,1.7488;1.9607,-2.5086,.7368;3.1746,-1.6023,1.5739;-1.8522,-1.2547,.1076; me_cinnoline_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 4 4 5 5 6 10 10 11 11 12 12 13 13 17 17 17 21 21 21 2 6 11 3 10 4 7 5 8 6 9 12 17 21 16 25 13 15 14 25 18 19 20 22 23 24 1.4264 1.4236 1.3558 1.3782 1.5884 1.4211 1.0844 1.3602 1.0828 1.4217 1.083 1.3927 1.5634 1.5735 1.016 1.2991 1.3877 1.0837 1.0813 1.3265 1.1008 1.0937 1.0918 1.094 1.1024 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 17 1 1 16 6 6 13 12 12 14 10 10 10 18 18 19 10 10 10 22 22 23 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 21 21 16 25 25 13 15 15 14 25 25 18 19 20 19 20 20 22 23 24 23 24 24 13 122.6943 121.2296 116.0549 114.9207 126.0247 118.9183 123.7557 118.7111 117.5251 120.6143 119.1093 120.2757 119.1583 121.7396 119.1002 118.8222 117.3967 123.7806 119.0132 121.8093 119.1286 118.7312 127.6765 113.5913 119.4599 120.5156 120.0244 122.4247 122.4743 115.0999 107.3691 111.5024 115.7721 105.1253 107.3466 109.0884 116.5295 108.9857 110.4385 108.3138 107.7903 104.0379 116.9324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 21 21 21 2 2 2 17 17 17 1 16 6 6 15 15 12 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 17 17 17 17 17 17 21 21 21 21 21 21 25 25 13 13 13 13 25 25 3 10 3 10 5 12 5 12 16 25 16 25 4 7 4 7 17 21 17 21 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 18 19 20 18 19 20 22 23 24 22 23 24 13 13 14 25 14 25 11 11 -0.7911 174.8925 177.4654 -6.851 -0.7946 178.9667 -179.1351 0.6262 1.1897 -179.1921 179.5565 -0.8253 1.9962 -179.0672 -174.0161 4.9205 154.6083 -27.9583 -29.8641 147.5693 -1.6067 178.7026 179.445 -0.2457 -0.145 -179.6466 179.5421 0.0406 1.2604 -178.4846 -179.2248 1.0302 -0.0657 -179.9854 179.6827 -0.237 95.7869 -149.5631 -24.0758 -81.7163 32.9337 158.4211 -24.23 98.6692 -147.6297 153.2005 -83.9003 29.8009 0.3511 179.9858 179.9706 -0.4354 -0.1093 179.4846 0.3162 179.9377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00211 0.00222 0.00897 0.01238 0.01379 0.01484 0.01624 0.01693 0.01956 0.02155 0.02293 0.02507 0.02545 0.02566 0.02752 0.02980 0.03241 0.03450 0.03943 0.04104 0.05165 0.05325 0.09585 0.10205 0.10729 0.10974 0.11055 0.11252 0.11297 0.11802 0.12516 0.12719 0.12982 0.14005 0.15550 0.15854 0.17929 0.18859 0.19632 0.20327 0.21868 0.22856 0.24360 0.25691 0.26758 0.27929 0.29649 0.30784 0.32526 0.32957 0.33968 0.34184 0.34305 0.34505 0.36418 0.36548 0.36622 0.36763 0.37007 0.38782 0.40855 0.41546 0.45317 0.45721 0.48660 0.49717 0.51897 0.53197 0.57619 Angle between quadratic step and forces= 72.92 degrees. 1 2 0.00024326 0.00000005 0.00000005 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 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 2.69544 2.69018 2.56213 2.60438 3.00170 2.68543 2.04916 2.57032 2.04615 2.68653 2.04658 2.63186 2.95434 2.97350 1.92004 2.45494 2.62233 2.04797 2.04338 2.50679 2.08029 2.06686 2.06328 2.06743 2.08320 2.06635 2.14142 2.11586 2.02554 2.00575 2.19955 2.07552 2.15994 2.07190 2.05120 2.10512 2.07885 2.09921 2.07971 2.12476 2.07869 2.07384 2.04896 2.16038 2.07717 2.12597 2.07919 2.07225 2.22838 1.98254 2.08497 2.10339 2.09482 2.13671 2.13758 2.00887 1.87394 1.94608 2.02060 1.83478 1.87355 1.90395 2.03382 1.90216 1.92752 1.89043 1.88130 1.81580 2.04086 -0.01381 3.05245 3.09736 -0.11957 -0.01387 3.12356 -3.12650 0.01093 0.02076 -3.12749 3.13385 -0.01440 0.03484 -3.12531 -3.03715 0.08588 2.69842 -0.48796 -0.52123 2.57557 -0.02804 3.11895 3.13191 -0.00429 -0.00253 -3.13542 3.13360 0.00071 0.02200 -3.11514 -3.12806 0.01798 -0.00115 -3.14134 3.13605 -0.00414 1.67180 -2.61037 -0.42020 -1.42622 0.57480 2.76497 -0.42289 1.72210 -2.57662 2.67385 -1.46434 0.52012 0.00613 3.14134 3.14108 -0.00760 -0.00191 3.13260 0.00552 3.14050 -0.00001 -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 0.00001 -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 -0.00001 0.00001 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 0.00001 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 -0.00003 -0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00006 -0.00009 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00005 -0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00013 -0.00019 0.00007 -0.00001 0.00005 -0.00003 -0.00009 0.00004 0.00000 -0.00005 0.00006 0.00006 0.00000 0.00003 -0.00003 0.00009 0.00003 -0.00002 -0.00002 -0.00008 -0.00008 -0.00001 0.00003 0.00005 0.00008 0.00001 0.00000 0.00006 0.00005 -0.00014 -0.00025 -0.00020 -0.00030 -0.00005 0.00001 -0.00005 0.00002 0.00006 0.00007 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00064 0.00060 0.00044 0.00075 0.00071 0.00055 0.00027 0.00016 0.00026 0.00016 0.00006 0.00015 -0.00003 -0.00000 0.00000 0.00002 0.00006 0.00007 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00006 -0.00009 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00005 -0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00013 -0.00019 0.00007 -0.00001 0.00005 -0.00003 -0.00009 0.00004 0.00000 -0.00005 0.00006 0.00006 0.00000 0.00003 -0.00003 0.00009 0.00003 -0.00002 -0.00002 -0.00008 -0.00008 -0.00001 0.00003 0.00005 0.00008 0.00001 0.00000 0.00006 0.00005 -0.00014 -0.00025 -0.00020 -0.00030 -0.00005 0.00001 -0.00005 0.00002 0.00006 0.00007 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00064 0.00060 0.00044 0.00075 0.00071 0.00055 0.00027 0.00016 0.00026 0.00016 0.00006 0.00015 -0.00003 -0.00000 0.00000 0.00002 0.00006 0.00007 -0.00002 -0.00001 2.69541 2.69017 2.56215 2.60438 3.00167 2.68543 2.04915 2.57033 2.04615 2.68653 2.04657 2.63187 2.95435 2.97351 1.92004 2.45494 2.62233 2.04797 2.04338 2.50680 2.08028 2.06688 2.06328 2.06744 2.08321 2.06633 2.14141 2.11586 2.02555 2.00577 2.19961 2.07543 2.15994 2.07188 2.05122 2.10511 2.07885 2.09921 2.07970 2.12475 2.07870 2.07385 2.04896 2.16037 2.07722 2.12590 2.07921 2.07227 2.22837 1.98253 2.08497 2.10339 2.09483 2.13673 2.13758 2.00886 1.87407 1.94589 2.02067 1.83477 1.87360 1.90392 2.03374 1.90220 1.92752 1.89038 1.88135 1.81586 2.04086 -0.01378 3.05242 3.09744 -0.11954 -0.01389 3.12354 -3.12658 0.01085 0.02076 -3.12747 3.13390 -0.01432 0.03485 -3.12531 -3.03710 0.08593 2.69828 -0.48821 -0.52142 2.57527 -0.02810 3.11896 3.13186 -0.00427 -0.00247 -3.13536 3.13359 0.00071 0.02198 -3.11517 -3.12809 0.01795 -0.00111 -3.14136 3.13609 -0.00415 1.67244 -2.60977 -0.41976 -1.42547 0.57551 2.76552 -0.42263 1.72227 -2.57637 2.67402 -1.46428 0.52027 0.00610 3.14134 3.14108 -0.00758 -0.00185 3.13267 0.00550 3.14050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001101 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.627915e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 10 10 11 11 12 12 13 13 17 17 17 21 21 21 2 6 11 3 10 4 7 5 8 6 9 12 17 21 16 25 13 15 14 25 18 19 20 22 23 24 1.4264 1.4236 1.3558 1.3782 1.5884 1.4211 1.0844 1.3602 1.0828 1.4217 1.083 1.3927 1.5634 1.5735 1.016 1.2991 1.3877 1.0837 1.0813 1.3265 1.1008 1.0937 1.0918 1.094 1.1024 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 17 1 1 16 6 6 13 12 12 14 10 10 10 18 18 19 10 10 10 22 22 23 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 21 21 16 25 25 13 15 15 14 25 25 18 19 20 19 20 20 22 23 24 23 24 24 13 122.6943 121.2296 116.0549 114.9207 126.0247 118.9183 123.7557 118.7111 117.5251 120.6143 119.1093 120.2757 119.1583 121.7396 119.1002 118.8222 117.3967 123.7806 119.0132 121.8093 119.1286 118.7312 127.6765 113.5913 119.4599 120.5156 120.0244 122.4247 122.4743 115.0999 107.3691 111.5024 115.7721 105.1253 107.3466 109.0884 116.5295 108.9857 110.4385 108.3138 107.7903 104.0379 116.9324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 21 21 21 2 2 2 17 17 17 1 16 6 6 15 15 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 17 17 17 17 17 17 21 21 21 21 21 21 25 25 13 13 13 13 25 3 10 3 10 5 12 5 12 16 25 16 25 4 7 4 7 17 21 17 21 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 18 19 20 18 19 20 22 23 24 22 23 24 13 13 14 25 14 25 11 -0.7911 174.8925 177.4654 -6.851 -0.7946 178.9667 -179.1351 0.6262 1.1897 -179.1921 179.5565 -0.8253 1.9962 -179.0672 -174.0161 4.9205 154.6083 -27.9583 -29.8641 147.5693 -1.6067 178.7026 179.445 -0.2457 -0.145 -179.6466 179.5421 0.0406 1.2604 -178.4846 -179.2248 1.0302 -0.0657 -179.9854 179.6827 -0.237 95.7869 -149.5631 -24.0758 -81.7163 32.9337 158.4211 -24.23 98.6692 -147.6297 153.2005 -83.9003 29.8009 0.3511 179.9858 179.9706 -0.4354 -0.1093 179.4846 0.3162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.426364 0.000000 2.364427 1.378179 0.000000 2.771419 2.468864 1.421069 0.000000 2.449293 2.879815 2.416220 1.360156 0.000000 1.423582 2.500946 2.776572 2.399037 1.421652 0.000000 3.359841 2.123930 1.084367 2.149317 3.373969 3.860032 0.000000 3.853541 3.426212 2.165392 1.082775 2.123069 3.389805 2.448995 0.000000 3.428228 3.962755 3.411486 2.138396 1.083001 2.166003 4.278997 2.475811 0.000000 2.687505 1.588432 2.557277 3.900787 4.462204 3.993190 2.704948 4.719000 5.544601 0.000000 1.355823 2.424480 3.625709 4.124784 3.658281 2.358048 4.530937 5.207408 4.521050 3.069555 0.000000 2.406427 3.738267 4.166541 3.697592 2.482448 1.392721 5.250570 4.597022 2.730982 5.092400 2.660060 0.000000 2.730830 4.154641 4.946666 4.797760 3.731427 2.401320 6.007238 5.785354 4.107911 5.200498 2.237960 1.387679 0.000000 3.810124 5.231917 6.017614 5.793024 4.642104 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6.244588 6.133684 4.193013 3.718768 4.062860 5.247889 0.000000 1.2464972 0.7081728 0.4657228 1 -522.398045094 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.86D-14 1.28D-09 XBig12= 1.01D+02 4.77D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.86D-14 1.28D-09 XBig12= 1.06D+01 5.82D-01. 75 vectors produced by pass 2 Test12= 1.86D-14 1.28D-09 XBig12= 2.70D-01 9.28D-02. 75 vectors produced by pass 3 Test12= 1.86D-14 1.28D-09 XBig12= 2.77D-03 5.40D-03. 75 vectors produced by pass 4 Test12= 1.86D-14 1.28D-09 XBig12= 2.05D-05 5.31D-04. 75 vectors produced by pass 5 Test12= 1.86D-14 1.28D-09 XBig12= 1.26D-07 3.18D-05. 73 vectors produced by pass 6 Test12= 1.86D-14 1.28D-09 XBig12= 8.24D-10 2.06D-06. 32 vectors produced by pass 7 Test12= 1.86D-14 1.28D-09 XBig12= 5.13D-12 1.66D-07. 3 vectors produced by pass 8 Test12= 1.86D-14 1.28D-09 XBig12= 2.86D-14 1.37D-08. 1 vectors produced by pass 9 Test12= 1.86D-14 1.28D-09 XBig12= 1.61D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.54D-15 Solved reduced A of dimension 559 with 78 vectors. Isotropic polarizability for W= 0.000000 158.60 Bohr**3. 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-0.00199 -0.00151 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10452 0.88469 0.24676 0.20498 0.17519 0.77286 0.56017 0.48674 0.44884 0.38148 0.07227 0.11374 0.26772 0.17171 0.34424 0.24941 0.09622 0.00976 0.01740 0.01361 0.02372 0.02838 1.10443 0.88474 0.22310 0.22747 0.18338 0.75341 0.52384 0.52978 0.45718 0.46956 0.15330 0.26202 0.34201 -0.15147 0.01113 0.06675 -0.09210 0.00693 0.00853 0.00817 0.01735 0.01263 1.10455 0.88458 0.23772 0.22401 0.16561 0.76966 0.54124 0.51032 0.41510 0.47215 0.27140 0.19376 0.27853 -0.11783 -0.01116 0.03987 -0.03119 0.00743 0.00744 0.00975 0.01932 0.01622 1.10445 0.88463 0.24196 0.22029 0.17434 0.76199 0.53609 0.51231 0.43852 0.45873 0.15553 0.26469 0.31769 0.26516 0.00958 0.12886 0.02609 0.00464 0.01128 0.00627 0.01697 0.01833 1.10443 0.88463 0.24643 0.21495 0.17658 0.76109 0.54136 0.50434 0.44374 0.45638 0.19482 0.20963 0.30288 0.23085 0.01387 0.02671 0.05789 0.00522 0.01109 0.00649 0.01444 0.02018 1.10438 0.88477 0.23676 0.22235 0.18051 0.76368 0.53564 0.51948 0.46090 0.39689 0.16897 0.28691 0.33319 -0.25715 0.00966 -0.23074 -0.11312 0.00864 0.01166 0.00967 0.01921 0.02377 0.27125 0.47790 0.00312 -0.04712 0.01535 0.00449 0.00478 0.26989 0.48372 -0.01227 -0.05655 0.00534 0.01223 0.00698 0.26907 0.48439 -0.00109 -0.03594 0.00890 0.01002 0.00615 1.13284 0.85400 0.19028 0.10155 0.15845 0.66430 0.40072 0.23025 0.33795 0.32095 0.05715 0.05746 0.01320 0.02869 -0.04458 0.01321 0.01673 0.02482 0.03005 0.01718 0.01940 0.02563 1.09534 0.89586 0.25285 0.27026 0.27279 0.86524 0.58537 0.61894 0.62304 0.62972 0.26504 0.36608 0.47062 -0.14190 -0.07806 -0.08102 -0.06465 0.00457 0.00995 0.00432 0.01178 0.01729 1.10452 0.88454 0.24177 0.22468 0.16499 0.77366 0.54442 0.51514 0.41631 0.44845 0.17933 0.20101 0.27541 -0.95999 -0.08068 0.02741 0.02003 0.00622 0.01002 0.00728 0.01531 0.01843 1.10444 0.88465 0.23644 0.22037 0.18103 0.76398 0.53572 0.50097 0.45396 0.46643 0.23134 0.15265 0.28522 0.36822 0.07580 0.11337 0.04238 0.00768 0.01099 0.01087 0.02524 0.02258 0.26949 0.47669 -0.02268 -0.05890 0.01454 0.00438 0.00487 0.26734 0.47985 -0.01817 -0.06488 0.01037 0.00912 0.00527 0.26276 0.38042 -0.04309 -0.01484 0.01303 0.01580 0.01070 1.10418 0.88494 0.22600 0.21184 0.21604 0.72132 0.53658 0.50437 0.51115 0.53038 0.35724 0.38684 0.34525 0.17353 -0.05234 0.03394 -0.01024 0.00918 0.00494 0.00505 0.00427 0.00665 0.26091 0.47693 0.02061 0.01313 0.00965 0.00815 0.00697 0.26611 0.47444 0.03534 0.00274 0.00778 0.01146 0.00504 0.26912 0.47505 0.06241 0.01579 0.00600 0.00548 0.01262 1.10419 0.88494 0.21570 0.21477 0.22256 0.71770 0.50745 0.51158 0.52703 0.56515 0.42948 0.36893 0.34489 0.18875 0.03316 -0.03226 -0.01724 0.00274 0.01168 0.00563 0.00700 0.00292 0.26882 0.47000 0.05230 0.01065 0.00837 0.00637 0.00912 0.26069 0.48272 0.01758 0.01566 0.00551 0.01270 0.00669 0.26559 0.46624 0.02402 0.00926 0.01099 0.00568 0.00753 1.09581 0.89545 0.22098 0.30258 0.22445 0.92141 0.52302 0.66565 0.52203 0.77169 0.13502 0.36615 0.37636 -0.11190 -0.00204 -0.03556 -0.01619 0.00611 0.01126 0.00553 0.01183 0.01383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C H H H B N C C H H H C H H H C H H H N -0.674396 -0.002147 -0.008478 -0.558399 -0.427996 0.423988 0.270229 0.290653 0.258505 0.349769 0.106565 0.961746 -0.694335 0.311597 0.311097 0.375209 -0.711145 0.203659 0.197096 0.153529 -0.816753 0.174379 0.198436 0.210680 0.096512 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 13 17 21 25 C C C C C C B N C C C C N -0.674396 -0.002147 0.261751 -0.267746 -0.169491 0.423988 0.349769 0.481773 1.272843 -0.382737 -0.156860 -0.233259 0.096512 1.00000 207.755 3.951 158.730 -8.825 -40.684 109.327 193.668 8.951 164.964 -9.509 -36.608 114.118 -24.6960 0.0003 0.0006 0.0008 23.0104 30.1385 70.0984 87.2147 154.4470 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 68.1224 87.0672 154.3984 169.2991 182.8131 194.5649 227.0326 287.1241 312.3144 364.0248 411.6329 439.4368 448.3242 477.7895 541.7102 544.3461 566.4733 657.4137 674.5876 710.9410 781.5131 806.2915 814.5744 831.2986 848.5860 870.8026 886.0487 916.6371 923.3515 1000.7498 1004.7424 1029.3477 1043.5556 1075.4144 1109.9448 1157.3110 1166.0599 1210.1142 1219.4767 1260.8517 1304.9865 1333.2920 1336.1832 1348.1796 1354.9951 1422.5888 1450.7902 1455.3509 1460.3123 1472.9660 1482.1937 1496.8041 1511.8850 1605.8453 1633.4956 1651.4113 1691.2503 3000.1576 3018.4618 3085.2309 3094.5662 3124.2350 3136.4293 3206.4166 3220.1351 3224.6124 3235.5320 3246.8450 3567.7629 2.9581 3.5418 3.3462 2.3883 1.4054 2.8275 1.2576 2.7391 2.9013 2.6992 2.5093 3.2867 3.4712 3.6332 4.0750 6.9293 4.7448 5.0281 1.6315 2.8470 3.0765 2.0440 2.0484 3.6416 1.4344 1.2903 2.4321 1.7810 1.5573 1.3599 3.6672 1.3843 1.3686 2.9410 2.0107 2.5433 2.5374 1.5724 1.6573 2.5260 1.6643 2.2507 1.4777 1.6222 2.3677 4.9259 1.1437 1.6062 1.0652 1.8470 1.3497 1.0726 2.1269 2.7858 6.3020 3.4577 5.4017 1.0520 1.0482 1.0806 1.0839 1.1018 1.1027 1.0909 1.0919 1.0922 1.0985 1.0974 1.0810 0.0081 0.0158 0.0470 0.0403 0.0277 0.0631 0.0382 0.1330 0.1667 0.2107 0.2505 0.3739 0.4111 0.4887 0.7046 1.2097 0.8971 1.2804 0.4374 0.8478 1.1071 0.7829 0.8008 1.4827 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