Gaussian 16 GINC-IRENE3490 ZOUBRITL NaphtPyrid_Me-H2 DZ ES64L-G16RevC.01 25-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 158.93139999999997 0 1 AuxInfo=1/0/N:18,22,4,5,3,12,13,6,2,1,10,26,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2/rA:26nC3C3C3C3C3C3HHHB4NC3C3HHHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s10;s18;s18;s18;s10;s22;s22;s22;s11s13;/rC:-.1408,.0658,-.7839;1.2704,.1789,-.8777;1.7031,1.4314,-1.2678;.8269,2.5129,-1.5296;-.5303,2.3775,-1.4074;-1.0568,1.1211,-1.0252;2.7699,1.6023,-1.3733;1.2444,3.4689,-1.827;-1.2041,3.2052,-1.5965;2.2328,-1.0693,-.4435;-.6568,-1.1519,-.4372;-2.4319,.8571,-.8695;-2.8788,-.3931,-.5001;-3.9313,-.6065,-.3774;-3.1443,1.6563,-1.0466;.0732,-1.8756,-.3451;1.6461,-2.1343,-.7635;3.6723,-1.0294,-1.2011;4.2663,-.1487,-.9147;4.2794,-1.9053,-.94;3.5861,-1.0143,-2.2958;2.3916,-1.0392,1.1911;1.4372,-1.0725,1.7374;2.9892,-1.8891,1.5452;2.9071,-.1264,1.5213;-1.9451,-1.4072,-.2957; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NaphtPyrid_Me-H2.log NProcShared=64 Mem=60GB Chk=NaphtPyrid_Me-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=300,8=10,18=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=300,8=10,18=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 NaphtPyrid_Me-H2 DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 18 18 18 22 22 22 2 6 11 3 10 4 7 5 8 6 9 12 17 18 22 16 26 13 15 14 26 19 20 21 23 24 25 1.4188 1.4181 1.3671 1.3814 1.6349 1.4162 1.0855 1.3694 1.0848 1.4149 1.0839 1.4088 1.2573 1.6272 1.6426 1.032 1.321 1.3781 1.0851 1.081 1.3935 1.1002 1.0972 1.0982 1.1002 1.0976 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 17 17 18 1 1 16 6 6 13 12 12 14 10 10 10 19 19 20 10 10 10 23 23 24 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 26 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 18 22 18 22 22 16 26 26 13 15 15 14 26 26 19 20 21 20 21 21 23 24 25 24 25 25 13 124.8796 117.59 117.5303 113.7367 120.47 125.6515 123.4219 118.5571 118.0194 121.4111 119.0492 119.5385 118.7317 121.6789 119.5893 117.8015 118.177 124.0214 107.7229 112.2379 107.8926 108.362 108.295 112.1701 112.3517 124.5674 123.0043 121.07 118.9951 119.9349 121.6821 118.8363 119.4777 112.083 111.0444 113.2662 106.1634 106.9089 106.9605 114.1877 111.0705 111.0701 106.7769 106.4265 106.9076 119.8037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 17 17 17 22 22 22 2 2 2 17 17 17 18 18 18 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 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 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 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 13 13 13 13 26 26 3 10 3 10 5 12 5 12 16 26 16 26 4 7 4 7 17 18 22 17 18 22 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 13 13 14 26 14 26 11 11 -1.5446 174.3655 178.3453 -5.7446 0.9785 -178.9647 -178.9114 1.1454 -3.8977 179.2122 176.0004 -0.8897 1.0021 -179.4613 -174.6593 4.8773 35.4004 154.6067 -81.3096 -149.2081 -30.0018 94.0818 0.0747 179.6769 -179.4642 0.138 -0.7231 179.3395 179.6767 -0.2608 0.2198 -179.8405 -179.8414 0.0983 -0.3547 179.7406 179.7059 -0.1989 64.7023 -176.744 -56.369 -176.4667 -57.9129 62.4621 -56.9678 61.586 -178.039 56.3058 177.1128 -64.0427 -60.0317 60.7754 179.6198 -179.5697 -58.7627 60.0817 -0.227 -176.797 179.9729 -0.7468 -0.1232 179.1571 1.0552 -179.6483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00231 0.00370 0.01352 0.01903 0.01929 0.01998 0.02060 0.02065 0.02083 0.02163 0.02181 0.02189 0.02251 0.02265 0.02306 0.03375 0.03799 0.04831 0.05031 0.05039 0.05274 0.05374 0.06016 0.12985 0.15505 0.15992 0.15999 0.16000 0.16000 0.16000 0.16006 0.16013 0.16066 0.16264 0.16367 0.16725 0.17573 0.20735 0.21446 0.21637 0.21918 0.22085 0.22542 0.23561 0.24323 0.24782 0.26619 0.28886 0.33593 0.33666 0.33803 0.33889 0.33936 0.33983 0.35328 0.35397 0.35399 0.35483 0.35564 0.36021 0.38865 0.41678 0.42336 0.42724 0.44068 0.47315 0.47861 0.49692 0.50608 0.51543 0.60682 -6.72278859e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.69497 2.69889 2.55710 2.60900 3.09027 2.68787 2.05282 2.59067 2.05198 2.67479 2.04913 2.64278 2.37166 3.07720 3.10607 1.95407 2.45062 2.62104 2.05053 2.04607 2.52800 2.08042 2.07396 2.07601 2.07990 2.07449 2.07754 2.18679 2.05379 2.04259 1.97223 2.10565 2.20284 2.15864 2.06721 2.05731 2.12949 2.07149 2.08218 2.06203 2.12979 2.09137 2.05685 2.03025 2.19609 1.87679 1.95289 1.87777 1.89887 1.89355 1.96132 1.98689 2.23313 2.06233 2.08688 2.10449 2.09181 2.12950 2.14986 2.00376 1.95975 1.93454 1.98012 1.85081 1.86489 1.86627 1.99348 1.93135 1.94624 1.86197 1.85860 1.86528 2.02334 -0.02844 3.04231 3.10636 -0.10608 0.01656 -3.12623 -3.11827 0.02212 -0.05711 3.12957 3.07825 -0.01825 0.02024 -3.12999 -3.04580 0.08716 0.60990 2.69408 -1.42663 -2.61254 -0.52836 1.63412 -0.00078 3.13418 -3.13378 0.00118 -0.01293 3.13014 3.13533 -0.00478 0.00532 -3.13495 -3.13772 0.00520 -0.00705 3.13914 3.13324 -0.00376 1.13044 -3.08629 -0.98636 -3.08161 -1.01516 1.08477 -0.98439 1.08206 -3.10120 0.99937 3.10070 -1.10873 -1.02617 1.07517 -3.13427 -3.12647 -1.02513 1.04862 -0.00337 -3.09818 3.14007 -0.01528 -0.00609 3.12175 0.02069 -3.13375 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00004 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00002 -0.00004 0.00000 0.00003 -0.00000 -0.00003 -0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00005 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00002 0.00010 -0.00009 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00001 0.00002 -0.00002 0.00004 -0.00007 -0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 -0.00000 0.00006 -0.00002 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00016 0.00002 -0.00012 0.00001 0.00004 -0.00003 -0.00000 -0.00044 -0.00003 -0.00040 0.00001 0.00002 -0.00006 0.00016 0.00008 -0.00007 -0.00007 -0.00015 -0.00022 -0.00022 -0.00031 -0.00000 0.00001 0.00008 0.00009 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00007 0.00003 -0.00004 0.00006 -0.00001 -0.00002 -0.00004 -0.00004 0.00004 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00002 0.00004 -0.00000 -0.00008 -0.00006 -0.00010 -0.00003 -0.00001 -0.00005 -0.00004 0.00038 0.00009 -0.00006 0.00015 0.00000 0.00007 -0.00007 0.00004 -0.00004 -0.00000 -0.00006 0.00001 0.00006 -0.00000 -0.00006 0.00000 0.00004 0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00009 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00010 0.00009 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00003 -0.00003 0.00003 0.00005 -0.00007 -0.00004 -0.00003 0.00002 0.00004 -0.00005 0.00005 -0.00002 -0.00003 0.00006 -0.00001 -0.00001 0.00002 -0.00003 -0.00004 0.00008 0.00004 0.00006 -0.00010 0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00006 0.00001 0.00003 0.00003 -0.00009 -0.00013 -0.00026 0.00004 -0.00007 0.00021 0.00010 0.00008 0.00007 -0.00007 -0.00008 -0.00010 -0.00005 0.00004 0.00009 0.00002 0.00003 0.00009 -0.00012 -0.00012 -0.00006 0.00010 0.00003 0.00005 -0.00003 -0.00002 -0.00016 0.00006 -0.00008 -0.00005 0.00007 0.00009 0.00021 -0.00014 0.00001 -0.00026 -0.00011 -0.00008 -0.00000 -0.00004 -0.00011 -0.00004 -0.00007 -0.00012 -0.00005 -0.00008 -0.00003 -0.00002 0.00003 0.00003 0.00003 0.00009 -0.00001 -0.00001 0.00005 0.00010 0.00009 -0.00003 0.00017 -0.00018 0.00002 -0.00014 0.00005 0.00003 -0.00004 0.00004 -0.00003 0.00003 0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00000 0.00009 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00002 0.00001 -0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00005 -0.00008 0.00002 -0.00004 0.00004 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00004 0.00004 0.00004 -0.00006 0.00000 -0.00000 -0.00001 0.00007 0.00002 -0.00002 -0.00002 -0.00006 0.00000 0.00004 0.00001 -0.00025 -0.00012 -0.00038 0.00005 -0.00003 0.00018 0.00009 -0.00036 0.00005 -0.00047 -0.00007 -0.00009 -0.00011 0.00019 0.00017 -0.00005 -0.00004 -0.00007 -0.00035 -0.00034 -0.00037 0.00010 0.00004 0.00013 0.00006 -0.00003 -0.00013 0.00003 -0.00006 -0.00004 0.00005 0.00005 0.00015 -0.00011 -0.00003 -0.00020 -0.00012 -0.00009 -0.00004 -0.00007 -0.00008 -0.00003 -0.00006 -0.00010 -0.00005 -0.00008 -0.00001 0.00002 0.00003 -0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00006 0.00048 0.00006 0.00011 -0.00003 0.00002 -0.00008 -0.00003 2.69501 2.69885 2.55714 2.60898 3.09030 2.68789 2.05282 2.59064 2.05198 2.67481 2.04913 2.64280 2.37164 3.07718 3.10607 1.95404 2.45059 2.62102 2.05053 2.04607 2.52809 2.08043 2.07395 2.07602 2.07991 2.07448 2.07755 2.18677 2.05385 2.04255 1.97221 2.10566 2.20284 2.15868 2.06718 2.05729 2.12947 2.07150 2.08220 2.06202 2.12981 2.09135 2.05688 2.03030 2.19600 1.87681 1.95285 1.87781 1.89889 1.89354 1.96129 1.98686 2.23313 2.06235 2.08687 2.10446 2.09184 2.12951 2.14980 2.00379 1.95978 1.93458 1.98006 1.85082 1.86489 1.86626 1.99354 1.93137 1.94623 1.86194 1.85854 1.86528 2.02337 -0.02843 3.04206 3.10625 -0.10645 0.01662 -3.12626 -3.11810 0.02221 -0.05747 3.12962 3.07778 -0.01832 0.02015 -3.13010 -3.04561 0.08733 0.60986 2.69405 -1.42670 -2.61288 -0.52869 1.63375 -0.00068 3.13422 -3.13366 0.00124 -0.01297 3.13001 3.13536 -0.00485 0.00528 -3.13489 -3.13767 0.00535 -0.00716 3.13911 3.13303 -0.00388 1.13035 -3.08633 -0.98643 -3.08169 -1.01519 1.08471 -0.98449 1.08201 -3.10127 0.99936 3.10073 -1.10870 -1.02622 1.07514 -3.13428 -3.12651 -1.02515 1.04861 -0.00331 -3.09770 3.14012 -0.01517 -0.00612 3.12177 0.02062 -3.13377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.001460 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.347558e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 18 18 18 22 22 22 2 6 11 3 10 4 7 5 8 6 9 12 17 18 22 16 26 13 15 14 26 19 20 21 23 24 25 1.4261 1.4282 1.3532 1.3806 1.6353 1.4224 1.0863 1.3709 1.0859 1.4154 1.0844 1.3985 1.255 1.6284 1.6437 1.034 1.2968 1.387 1.0851 1.0827 1.3378 1.1009 1.0975 1.0986 1.1006 1.0978 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 17 17 18 1 1 16 6 6 13 12 12 14 10 10 10 19 19 20 10 10 10 23 23 24 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 26 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 18 22 18 22 22 16 26 26 13 15 15 14 26 26 19 20 21 20 21 21 23 24 25 24 25 25 13 125.2936 117.6738 117.0316 113.0004 120.6448 126.2136 123.681 118.4422 117.875 122.011 118.6879 119.3 118.1456 122.0277 119.8266 117.8488 116.3246 125.8266 107.5319 111.8924 107.5883 108.7973 108.4922 112.3751 113.8404 127.9489 118.1631 119.5692 120.5785 119.8518 122.0112 123.1777 114.8068 112.2853 110.8411 113.4527 106.0437 106.8503 106.9293 114.2178 110.6582 111.5114 106.683 106.4898 106.8726 115.9286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 17 17 17 22 22 22 2 2 2 17 17 17 18 18 18 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 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 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 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 13 13 13 13 26 3 10 3 10 5 12 5 12 16 26 16 26 4 7 4 7 17 18 22 17 18 22 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 13 13 14 26 14 26 11 -1.6293 174.3115 177.9814 -6.0778 0.949 -179.1197 -178.6639 1.2674 -3.2723 179.3113 176.371 -1.0454 1.1595 -179.3353 -174.5116 4.9937 34.945 154.3596 -81.7398 -149.6874 -30.2727 93.6279 -0.0448 179.5754 -179.5526 0.0675 -0.7411 179.3438 179.641 -0.2742 0.3049 -179.6191 -179.778 0.2979 -0.404 179.8596 179.5212 -0.2153 64.7697 -176.8314 -56.5141 -176.5634 -58.1645 62.1527 -56.4016 61.9973 -177.6855 57.2598 177.6573 -63.5253 -58.7951 61.6024 -179.5802 -179.1334 -58.7358 60.0815 -0.193 -177.5124 179.9126 -0.8755 -0.349 178.8629 1.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999997 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0.00020 -0.00010 -0.00456 -0.00279 -0.00078 0.00598 -0.00094 -0.00002 0.00238 -0.00140 0.00043 -0.01680 -0.06764 0.01413 0.08435 0.04554 0.00497 0.00635 -0.00340 0.00260 0.00036 -0.00766 -0.07784 0.02425 0.11128 0.08496 0.00624 -0.02086 0.03446 0.05950 0.06274 -0.00001 0.00197 -0.00203 0.00036 -0.00049 0.00002 0.00063 -0.00016 -0.00035 0.00030 0.00032 0.00153 0.00163 -0.00157 -0.00186 -0.00014 -0.00020 0.00034 -0.00027 -0.00035 -0.00018 -0.00437 -0.00324 -0.00064 0.00604 -0.00067 0.00084 0.00080 -0.00147 -0.00067 -0.00130 0.00200 -0.00548 -0.01065 -0.00335 0.00059 0.00014 -0.00059 0.00062 0.00115 0.00246 -0.00436 0.01248 0.02167 0.00677 -0.00086 -0.00032 0.00193 -0.00305 -0.01115 0.01470 -0.00793 0.00516 0.01372 0.00504 -0.01865 -0.01442 -0.00426 -0.01278 0.05412 0.05159 0.00327 -0.03604 -0.04571 -0.02159 -0.07123 -0.06123 -0.02410 -0.06470 -0.04365 0.23437 -0.02020 0.00645 0.01196 -0.03926 -0.30280 -0.23217 -0.09599 -0.24517 0.00676 0.01006 -0.01095 0.02432 0.07349 0.02657 -0.00758 -0.00988 -0.00246 0.01228 -0.06750 0.01294 -0.00685 0.00554 0.02084 0.00882 -0.02280 -0.01994 -0.00715 -0.01128 -0.00270 0.03862 0.00116 -0.03087 -0.03137 -0.01579 -0.06915 -0.07184 -0.03356 -0.06894 -0.14871 0.16994 -0.01893 0.00428 0.00872 -0.03132 -0.29359 -0.26208 -0.11504 -0.30655 0.03617 -0.00498 -0.00003 0.00162 0.00087 0.00061 0.00296 0.00118 0.00108 -0.00096 0.00385 -0.00186 -0.01035 -0.00172 0.00101 -0.00704 0.01450 -0.01837 0.00696 -0.00778 0.00050 0.01156 0.00192 0.00094 0.00026 0.00069 -0.00974 0.00240 -0.00316 0.00342 -0.00273 -0.00299 -0.00131 -0.00011 0.00105 -0.00036 0.00332 -0.00210 0.00066 -0.00074 -0.01650 0.00038 -0.00342 0.00077 0.00378 -0.00028 0.00255 -0.00467 0.00207 -0.00266 0.00192 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 1.99654 0.69494 0.79836 0.68613 0.57165 0.39784 0.12099 0.12816 0.35131 0.00465 0.00878 0.00842 0.01494 0.02057 1.99701 0.68937 0.72590 0.78257 0.50476 0.55220 0.12858 0.16094 0.32777 0.00390 0.00423 0.00604 0.01507 0.00553 1.99660 0.68136 0.74866 0.74142 0.55806 0.54450 0.28060 0.20610 0.41028 0.00318 0.00321 0.00508 0.01262 0.01134 1.99661 0.68592 0.76650 0.73698 0.53870 0.50723 0.17935 0.25949 0.38794 0.00269 0.00697 0.00344 0.01116 0.01141 1.99649 0.67631 0.76343 0.71986 0.59495 0.48852 0.21244 0.26332 0.42408 0.00296 0.00536 0.00348 0.00946 0.01267 1.99659 0.68781 0.75914 0.75213 0.57219 0.42565 0.07845 0.19406 0.37643 0.00422 0.00532 0.00722 0.01128 0.01410 0.52979 0.31846 0.00783 0.00190 0.00238 0.53139 0.30207 0.00277 0.00637 0.00271 0.52869 0.30530 0.00390 0.00546 0.00291 1.99658 0.49364 0.52792 0.49390 0.53349 0.23467 0.15778 0.13229 0.16328 0.01460 0.01002 0.00677 0.00636 0.01650 1.99703 0.78500 0.81761 0.87162 0.82593 0.79230 0.26354 0.38736 0.52200 0.00467 0.01093 0.00534 0.01392 0.02321 1.99662 0.69195 0.76813 0.75195 0.52939 0.50481 0.23914 0.22488 0.36265 0.00335 0.00483 0.00462 0.01008 0.01186 1.99622 0.68807 0.75027 0.72724 0.58405 0.43917 0.22260 0.14978 0.37961 0.00415 0.00478 0.00710 0.01751 0.01608 0.52960 0.26478 0.00739 0.00180 0.00244 0.52609 0.27410 0.00481 0.00488 0.00227 0.47494 0.15076 0.01236 0.00953 0.00463 0.51878 0.71214 0.00127 0.00311 0.00119 1.99660 0.64408 0.72701 0.67153 0.68757 0.63818 0.41005 0.33502 0.34539 0.01015 0.00181 0.00126 0.00150 0.00952 0.52473 0.39817 0.00418 0.00495 0.00289 0.52368 0.38230 0.00402 0.00508 0.00285 0.52492 0.39289 0.00307 0.00241 0.00642 1.99661 0.64619 0.66833 0.67592 0.73338 0.62777 0.32437 0.33949 0.41092 0.00265 0.00694 0.00448 0.00405 0.00637 0.52628 0.40909 0.00541 0.00246 0.00410 0.52336 0.37749 0.00361 0.00486 0.00343 0.52411 0.39111 0.00331 0.00517 0.00341 1.99748 0.82741 0.72506 0.96985 0.67047 0.84221 0.16342 0.50067 0.43012 0.00661 0.01276 0.00709 0.01379 0.01582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C H H H B N C C H H H H C H H H C H H H N 0.196725 0.096130 -0.203021 -0.094377 -0.173332 0.115413 0.139647 0.154688 0.153744 0.212222 -0.320465 -0.104260 0.013380 0.194000 0.187856 0.347774 -0.236486 -0.479666 0.065077 0.082071 0.070289 -0.447470 0.052667 0.087252 0.072892 -0.182750 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.371158 -0.345922 -0.339465 -0.320637 -0.302016 -0.051899 0.009194 0.067582 0.131971 0.166377 1.223999 1.137983 1.343190 1.059178 1.180606 1.644816 1.491919 1.451515 1.673310 1.018295 5.195301769571D+02 -8.6108 5.1828 -1.5203 10.1645 -80.0050 -74.2534 -81.0889 4.9304 4.3831 -5.9575 -1.5559 4.1957 -2.6398 4.9304 4.3831 -5.9575 -187.7448 10.3564 163.8219 -36.8893 28.5006 51.3064 -40.4739 0.0609 39.9237 -4.3227 -2099.2937 -929.5271 -620.6669 170.2319 101.0376 122.2912 107.5187 28.3547 172.5124 -512.2127 -477.3550 -250.9134 18.1381 16.5462 53.4072 0 -523.041403 5.509E-9 1.537E-5 -1.1567627,3.1193946,-1.962632,3.6656429,3.2586924,-4.4292459 C01 [X(C10H13B1N2)] -3.3877327 2.0390558 -0.5981356 -0.000006323 0.000023756 0.000005665 0.000033136 0.000018915 -0.000032426 -0.000016806 -0.000023565 0.000010691 -0.000022064 0.000012847 -0.000004482 0.000013113 0.000011241 -0.000016146 0.000022955 -0.000042225 0.000010279 -0.000001197 0.000002379 0.000000816 -0.000001694 -0.000001260 -0.000004054 -0.000005740 -0.000003143 0.000004143 -0.000001459 -0.000010006 0.000004562 -0.000016188 -0.000029769 0.000031171 -0.000013830 0.000001544 0.000000898 -0.000037457 0.000019085 -0.000016550 -0.000000839 -0.000002885 -0.000002231 0.000001870 -0.000000876 0.000001717 -0.000015866 0.000007134 -0.000031240 0.000003994 0.000008960 0.000006476 0.000001897 0.000003645 0.000019158 0.000003793 0.000003973 -0.000002513 0.000001402 0.000007358 -0.000003262 -0.000004166 0.000000590 -0.000003159 0.000010614 -0.000011369 -0.000015284 0.000001267 0.000004824 0.000014425 -0.000002148 0.000005225 0.000002926 -0.000002129 0.000008169 0.000003592 0.000053864 -0.000014546 0.000014828 158.93139999999997 AuxInfo=1/0/N:18,22,4,5,3,12,13,6,2,1,10,26,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2/rA:26nC3C3C3C3C3C3HHHB4NC3C3HHHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s10;s18;s18;s18;s10;s22;s22;s22;s11s13;/rC:-.1474,.0877,-.7874;1.2727,.1832,-.8768;1.7057,1.4347,-1.2673;.8314,2.5257,-1.529;-.5296,2.4108,-1.411;-1.0633,1.1561,-1.031;2.7736,1.6025,-1.3746;1.2606,3.4782,-1.8251;-1.1957,3.2453,-1.6003;2.2219,-1.0746,-.4398;-.6767,-1.1117,-.4523;-2.4203,.8585,-.8707;-2.8009,-.4234,-.5024;-3.8397,-.6968,-.3659;-3.1757,1.6197,-1.0359;.0254,-1.8632,-.3452;1.6191,-2.1299,-.7532;3.6595,-1.0447,-1.204;4.2641,-.169,-.922;4.2597,-1.9252,-.9413;3.5723,-1.0322,-2.2991;2.3817,-1.0316,1.1955;1.4277,-1.0657,1.7434;2.9786,-1.8824,1.5489;2.899,-.1196,1.5262;-1.9281,-1.4175,-.3034; Gaussian 16 GINC-IRENE3490 ZOUBRITL NaphtPyrid_Me-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999997 AuxInfo=1/0/N:18,22,4,5,3,12,13,6,2,1,10,26,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2/rA:26nC3C3C3C3C3C3HHHB4NC3C3HHHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s10;s18;s18;s18;s10;s22;s22;s22;s11s13;/rC:-.1474,.0877,-.7874;1.2727,.1832,-.8768;1.7057,1.4347,-1.2673;.8314,2.5257,-1.529;-.5296,2.4108,-1.411;-1.0633,1.1561,-1.031;2.7736,1.6025,-1.3746;1.2606,3.4782,-1.8251;-1.1957,3.2453,-1.6003;2.2219,-1.0746,-.4398;-.6767,-1.1117,-.4523;-2.4203,.8585,-.8707;-2.8009,-.4234,-.5024;-3.8397,-.6968,-.3659;-3.1757,1.6197,-1.0359;.0254,-1.8632,-.3452;1.6191,-2.1299,-.7532;3.6595,-1.0447,-1.204;4.2641,-.169,-.922;4.2597,-1.9252,-.9413;3.5723,-1.0322,-2.2991;2.3817,-1.0316,1.1955;1.4277,-1.0657,1.7434;2.9786,-1.8824,1.5489;2.899,-.1196,1.5262;-1.9281,-1.4175,-.3034; NaphtPyrid_Me-H2 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 18 18 18 22 22 22 2 6 11 3 10 4 7 5 8 6 9 12 17 18 22 16 26 13 15 14 26 19 20 21 23 24 25 1.4261 1.4282 1.3532 1.3806 1.6353 1.4224 1.0863 1.3709 1.0859 1.4154 1.0844 1.3985 1.255 1.6284 1.6437 1.034 1.2968 1.387 1.0851 1.0827 1.3378 1.1009 1.0975 1.0986 1.1006 1.0978 1.0994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 17 17 18 1 1 16 6 6 13 12 12 14 10 10 10 19 19 20 10 10 10 23 23 24 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 26 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 18 22 18 22 22 16 26 26 13 15 15 14 26 26 19 20 21 20 21 21 23 24 25 24 25 25 13 125.2936 117.6738 117.0316 113.0004 120.6448 126.2136 123.681 118.4422 117.875 122.011 118.6879 119.3 118.1456 122.0277 119.8266 117.8488 116.3246 125.8266 107.5319 111.8924 107.5883 108.7973 108.4922 112.3751 113.8404 127.9489 118.1631 119.5692 120.5785 119.8518 122.0112 123.1777 114.8068 112.2853 110.8411 113.4527 106.0437 106.8503 106.9293 114.2178 110.6582 111.5114 106.683 106.4898 106.8726 115.9286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 17 17 17 22 22 22 2 2 2 17 17 17 18 18 18 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 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 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 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 13 13 13 13 26 26 3 10 3 10 5 12 5 12 16 26 16 26 4 7 4 7 17 18 22 17 18 22 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 13 13 14 26 14 26 11 11 -1.6293 174.3115 177.9814 -6.0778 0.949 -179.1197 -178.6639 1.2674 -3.2723 179.3113 176.371 -1.0454 1.1595 -179.3353 -174.5116 4.9937 34.945 154.3596 -81.7398 -149.6874 -30.2727 93.6279 -0.0448 179.5754 -179.5526 0.0675 -0.7411 179.3438 179.641 -0.2742 0.3049 -179.6191 -179.778 0.2979 -0.404 179.8596 179.5212 -0.2153 64.7697 -176.8314 -56.5141 -176.5634 -58.1645 62.1527 -56.4016 61.9973 -177.6855 57.2598 177.6573 -63.5253 -58.7951 61.6024 -179.5802 -179.1334 -58.7358 60.0815 -0.193 -177.5124 179.9126 -0.8755 -0.349 178.8629 1.1857 -179.5506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00194 0.00235 0.00275 0.01299 0.01495 0.01552 0.01775 0.01912 0.02093 0.02158 0.02447 0.02708 0.02724 0.02823 0.02866 0.03210 0.03394 0.03471 0.03772 0.03869 0.04020 0.04127 0.04186 0.04836 0.09573 0.09708 0.10478 0.10630 0.11257 0.11370 0.11486 0.11544 0.12205 0.12670 0.12886 0.13164 0.13541 0.14949 0.16554 0.17378 0.17415 0.19327 0.19986 0.20662 0.20926 0.21958 0.22497 0.23231 0.25016 0.28835 0.30470 0.32757 0.32871 0.33229 0.33408 0.33881 0.33983 0.36547 0.36704 0.36981 0.37007 0.37479 0.38565 0.40171 0.41346 0.43025 0.47288 0.49777 0.51335 0.52062 0.53119 0.58541 Angle between quadratic step and forces= 52.74 degrees. 1 2 0.00021731 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.69497 2.69889 2.55710 2.60900 3.09027 2.68787 2.05282 2.59067 2.05198 2.67479 2.04913 2.64278 2.37166 3.07720 3.10607 1.95407 2.45062 2.62104 2.05053 2.04607 2.52800 2.08042 2.07396 2.07601 2.07990 2.07449 2.07754 2.18679 2.05379 2.04259 1.97223 2.10565 2.20284 2.15864 2.06721 2.05731 2.12949 2.07149 2.08218 2.06203 2.12979 2.09137 2.05685 2.03025 2.19609 1.87679 1.95289 1.87777 1.89887 1.89355 1.96132 1.98689 2.23313 2.06233 2.08688 2.10449 2.09181 2.12950 2.14986 2.00376 1.95975 1.93454 1.98012 1.85081 1.86489 1.86627 1.99348 1.93135 1.94624 1.86197 1.85860 1.86528 2.02334 -0.02844 3.04231 3.10636 -0.10608 0.01656 -3.12623 -3.11827 0.02212 -0.05711 3.12957 3.07825 -0.01825 0.02024 -3.12999 -3.04580 0.08716 0.60990 2.69408 -1.42663 -2.61254 -0.52836 1.63412 -0.00078 3.13418 -3.13378 0.00118 -0.01293 3.13014 3.13533 -0.00478 0.00532 -3.13495 -3.13772 0.00520 -0.00705 3.13914 3.13324 -0.00376 1.13044 -3.08629 -0.98636 -3.08161 -1.01516 1.08477 -0.98439 1.08206 -3.10120 0.99937 3.10070 -1.10873 -1.02617 1.07517 -3.13427 -3.12647 -1.02513 1.04862 -0.00337 -3.09818 3.14007 -0.01528 -0.00609 3.12175 0.02069 -3.13375 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00004 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00008 0.00005 -0.00004 0.00004 0.00004 0.00000 -0.00004 -0.00000 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00004 -0.00006 -0.00002 -0.00000 -0.00000 0.00010 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00004 -0.00004 0.00006 0.00006 -0.00002 -0.00004 -0.00004 -0.00001 0.00005 -0.00002 0.00006 -0.00004 0.00004 0.00008 -0.00012 0.00000 -0.00007 0.00007 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00005 -0.00006 0.00002 0.00006 0.00008 -0.00011 0.00000 -0.00001 -0.00002 0.00013 0.00001 -0.00002 -0.00004 -0.00009 -0.00000 0.00005 -0.00004 -0.00025 -0.00017 -0.00037 0.00007 -0.00004 0.00020 0.00009 -0.00034 0.00006 -0.00046 -0.00006 -0.00005 -0.00008 0.00018 0.00015 0.00003 0.00003 -0.00000 -0.00021 -0.00022 -0.00025 0.00011 0.00007 0.00013 0.00010 -0.00007 -0.00017 -0.00004 -0.00014 -0.00001 0.00011 0.00008 0.00021 -0.00009 -0.00003 -0.00021 -0.00016 -0.00013 -0.00003 -0.00008 -0.00015 -0.00006 -0.00010 -0.00015 -0.00005 -0.00009 -0.00004 0.00001 -0.00000 -0.00007 -0.00003 -0.00004 -0.00010 -0.00005 -0.00006 0.00002 0.00044 0.00008 0.00006 0.00003 0.00001 -0.00003 -0.00004 0.00004 -0.00008 0.00005 -0.00004 0.00004 0.00004 0.00000 -0.00004 -0.00000 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00004 -0.00006 -0.00002 -0.00000 -0.00000 0.00010 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00004 -0.00004 0.00006 0.00006 -0.00002 -0.00004 -0.00004 -0.00001 0.00005 -0.00002 0.00006 -0.00004 0.00004 0.00008 -0.00012 0.00000 -0.00007 0.00007 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00005 -0.00006 0.00002 0.00006 0.00008 -0.00011 0.00000 -0.00001 -0.00002 0.00013 0.00001 -0.00002 -0.00004 -0.00009 -0.00000 0.00005 -0.00004 -0.00025 -0.00017 -0.00037 0.00007 -0.00004 0.00020 0.00009 -0.00034 0.00006 -0.00046 -0.00006 -0.00005 -0.00008 0.00018 0.00015 0.00003 0.00003 -0.00000 -0.00021 -0.00022 -0.00025 0.00011 0.00007 0.00013 0.00010 -0.00007 -0.00017 -0.00004 -0.00014 -0.00001 0.00011 0.00008 0.00021 -0.00009 -0.00003 -0.00021 -0.00016 -0.00013 -0.00003 -0.00008 -0.00015 -0.00006 -0.00010 -0.00015 -0.00005 -0.00009 -0.00004 0.00001 -0.00000 -0.00007 -0.00003 -0.00004 -0.00010 -0.00005 -0.00006 0.00002 0.00044 0.00008 0.00006 0.00003 0.00001 -0.00003 -0.00004 2.69502 2.69880 2.55716 2.60896 3.09030 2.68791 2.05282 2.59063 2.05197 2.67484 2.04913 2.64281 2.37163 3.07718 3.10604 1.95403 2.45056 2.62101 2.05053 2.04607 2.52810 2.08043 2.07395 2.07602 2.07992 2.07448 2.07756 2.18677 2.05386 2.04253 1.97219 2.10561 2.20290 2.15870 2.06719 2.05727 2.12946 2.07148 2.08223 2.06201 2.12984 2.09133 2.05689 2.03033 2.19596 1.87679 1.95282 1.87784 1.89890 1.89355 1.96129 1.98686 2.23314 2.06234 2.08686 2.10445 2.09187 2.12955 2.14979 2.00377 1.95981 1.93462 1.98002 1.85081 1.86488 1.86624 1.99361 1.93136 1.94622 1.86193 1.85851 1.86528 2.02338 -0.02847 3.04206 3.10620 -0.10645 0.01663 -3.12627 -3.11808 0.02221 -0.05745 3.12963 3.07780 -0.01830 0.02019 -3.13007 -3.04562 0.08731 0.60994 2.69411 -1.42663 -2.61275 -0.52858 1.63387 -0.00067 3.13426 -3.13365 0.00128 -0.01300 3.12997 3.13529 -0.00492 0.00531 -3.13484 -3.13763 0.00541 -0.00714 3.13911 3.13302 -0.00391 1.13032 -3.08632 -0.98644 -3.08177 -1.01522 1.08467 -0.98454 1.08201 -3.10129 0.99934 3.10071 -1.10873 -1.02624 1.07513 -3.13431 -3.12656 -1.02519 1.04856 -0.00334 -3.09774 3.14015 -0.01522 -0.00606 3.12175 0.02067 -3.13379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.001375 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.633689e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 18 18 18 22 22 22 2 6 11 3 10 4 7 5 8 6 9 12 17 18 22 16 26 13 15 14 26 19 20 21 23 24 25 1.4261 1.4282 1.3532 1.3806 1.6353 1.4224 1.0863 1.3709 1.0859 1.4154 1.0844 1.3985 1.255 1.6284 1.6437 1.034 1.2968 1.387 1.0851 1.0827 1.3378 1.1009 1.0975 1.0986 1.1006 1.0978 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 17 17 18 1 1 16 6 6 13 12 12 14 10 10 10 19 19 20 10 10 10 23 23 24 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 26 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 18 22 18 22 22 16 26 26 13 15 15 14 26 26 19 20 21 20 21 21 23 24 25 24 25 25 13 125.2936 117.6738 117.0316 113.0004 120.6448 126.2136 123.681 118.4422 117.875 122.011 118.6879 119.3 118.1456 122.0277 119.8266 117.8488 116.3246 125.8266 107.5319 111.8924 107.5883 108.7973 108.4922 112.3751 113.8404 127.9489 118.1631 119.5692 120.5785 119.8518 122.0112 123.1777 114.8068 112.2853 110.8411 113.4527 106.0437 106.8503 106.9293 114.2178 110.6582 111.5114 106.683 106.4898 106.8726 115.9286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 17 17 17 22 22 22 2 2 2 17 17 17 18 18 18 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 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 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 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 13 13 13 13 26 3 10 3 10 5 12 5 12 16 26 16 26 4 7 4 7 17 18 22 17 18 22 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 13 13 14 26 14 26 11 -1.6293 174.3115 177.9814 -6.0778 0.949 -179.1197 -178.6639 1.2674 -3.2723 179.3113 176.371 -1.0454 1.1595 -179.3353 -174.5116 4.9937 34.945 154.3596 -81.7398 -149.6874 -30.2727 93.6279 -0.0448 179.5754 -179.5526 0.0675 -0.7411 179.3438 179.641 -0.2742 0.3049 -179.6191 -179.778 0.2979 -0.404 179.8596 179.5212 -0.2153 64.7697 -176.8314 -56.5141 -176.5634 -58.1645 62.1527 -56.4016 61.9973 -177.6855 57.2598 177.6573 -63.5253 -58.7951 61.6024 -179.5802 -179.1334 -58.7358 60.0815 -0.193 -177.5124 179.9126 -0.8755 -0.349 178.8629 1.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.426119 0.000000 2.340644 1.380625 0.000000 2.729832 2.471294 1.422359 0.000000 2.435542 2.914745 2.443318 1.370924 0.000000 1.428190 2.535171 2.792936 2.390312 1.415441 0.000000 3.342386 2.124804 1.086305 2.155919 3.400786 3.877962 0.000000 3.815068 3.428716 2.164489 1.085859 2.124980 3.379788 2.451521 0.000000 3.424899 3.999051 3.436117 2.152207 1.084353 2.169350 4.301671 2.477547 0.000000 2.661852 1.635298 2.692220 4.010276 4.545581 4.014754 2.888851 4.855026 5.629227 0.000000 1.353160 2.378522 3.581099 4.082229 3.653624 2.372215 4.485783 5.167684 4.535456 2.898903 0.000000 2.401451 3.754206 4.184838 3.713047 2.505313 1.398498 5.271011 4.617681 2.780085 5.047010 2.663922 0.000000 2.717296 4.135542 4.934291 4.790131 3.744016 2.407059 5.995016 5.785187 4.152296 5.065255 2.233479 1.386993 0.000000 3.798141 5.212652 6.008869 5.792778 4.658983 3.403530 7.073828 6.750740 4.904494 6.073781 3.191201 2.165220 1.082736 0.000000 3.402829 4.677268 4.890336 4.137738 2.787196 2.162679 5.958897 4.874178 2.623244 6.062067 3.747778 1.085092 2.144631 2.501162 0.000000 2.007837 2.454829 3.814400 4.616661 4.439738 3.282072 4.541278 5.678570 5.400260 2.335656 1.034048 3.696620 3.175840 4.037319 4.780662 0.000000 2.835397 2.342172 3.602496 4.785067 5.066333 4.250933 3.955966 5.720820 6.126419 1.255026 2.529484 5.026023 4.744682 5.657075 6.093405 1.666586 0.000000 3.993522 2.704002 3.157347 4.566338 5.434314 5.213253 2.796760 5.157206 6.491034 1.628382 4.401396 6.379388 6.528029 7.553851 7.338029 3.822798 2.354515 0.000000 4.421027 3.012419 3.039206 4.406064 5.465727 5.490806 2.359029 4.810261 6.475092 2.285453 5.051856 6.763093 7.082064 8.139963 7.652647 4.601020 3.296859 1.100913 0.000000 4.847491 3.656754 4.232973 5.648791 6.477564 6.151167 3.852393 6.242724 7.545135 2.264456 5.026900 7.237139 7.231948 8.212223 8.237743 4.276528 2.655201 1.097492 1.756229 0.000000 4.168369 2.964484 3.261008 4.556733 5.428465 5.280631 2.904163 5.090336 6.443466 2.298355 4.633694 6.444048 6.649570 7.667265 7.359555 4.133824 2.722046 1.098576 1.766363 1.764517 0.000000 3.403115 2.645797 3.550381 4.741390 5.207640 4.648802 3.701066 5.542480 6.237437 1.643660 3.475023 5.558792 5.487447 6.423019 6.549267 2.935550 2.363319 2.718634 2.961673 2.981917 3.691884 0.000000 3.196335 2.906804 3.923497 4.895157 5.086005 4.340404 4.318910 5.780069 6.053679 2.323187 3.041745 5.034165 4.830888 5.685996 6.010600 2.639118 2.720723 3.697141 3.994200 3.995881 4.576282 1.100634 0.000000 4.371691 3.614003 4.533718 5.789248 6.284913 5.676757 4.553434 6.562874 7.323606 2.275930 4.237979 6.520324 6.303919 7.180602 7.537995 3.508467 2.684949 2.957008 3.270072 2.800759 3.985251 1.097773 1.763581 0.000000 3.830977 2.917352 3.412267 4.539470 5.175438 4.885331 3.375824 5.182623 6.153348 2.288119 4.205318 5.915759 6.057763 7.023008 6.818457 3.847042 3.297691 2.981324 2.803473 3.346664 3.989829 1.099386 1.762657 1.764748 0.000000 2.381388 3.624450 4.719000 4.966536 4.223639 2.810908 5.689839 6.037536 4.894911 4.166415 1.296811 2.396688 1.337761 2.043854 3.364178 2.004195 3.645960 5.672000 6.347081 6.241365 5.863967 4.579327 3.946520 5.265291 5.322898 0.000000 1.2500827 0.6773332 0.4801712 1 -523.041403036 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1015465925. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.14D-14 1.23D-09 XBig12= 1.04D+02 4.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.14D-14 1.23D-09 XBig12= 9.59D+00 5.32D-01. 78 vectors produced by pass 2 Test12= 1.14D-14 1.23D-09 XBig12= 1.51D-01 6.72D-02. 78 vectors produced by pass 3 Test12= 1.14D-14 1.23D-09 XBig12= 1.25D-03 4.94D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.23D-09 XBig12= 6.52D-06 3.09D-04. 78 vectors produced by pass 5 Test12= 1.14D-14 1.23D-09 XBig12= 3.24D-08 2.13D-05. 70 vectors produced by pass 6 Test12= 1.14D-14 1.23D-09 XBig12= 1.35D-10 1.06D-06. 16 vectors produced by pass 7 Test12= 1.14D-14 1.23D-09 XBig12= 4.96D-13 5.04D-08. 3 vectors produced by pass 8 Test12= 1.14D-14 1.23D-09 XBig12= 2.05D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.32D-15 Solved reduced A of dimension 557 with 81 vectors. Isotropic polarizability for W= 0.000000 153.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.371158 -0.345922 -0.339465 -0.320637 -0.302016 -0.051899 0.009194 0.067582 0.131971 0.166377 1.223999 1.137983 1.343190 1.059178 1.180607 1.644816 1.491919 1.451515 1.673310 1.018296 5.195301775930D+02 PT16979.200S 2021-03-25T23:26:17.000 -10.35921 -10.32774 -10.32398 -10.31110 -10.29293 -10.22059 -10.21507 -6.75249 -1.21008 -1.01045 -0.98931 -0.91901 -0.87218 -0.81100 -0.78736 -0.76058 -0.73941 -0.71785 -0.67121 -0.66308 -0.63366 -0.60441 -0.59108 -0.57353 -0.53894 -0.53276 -0.51881 -0.48431 -0.47998 -0.46613 -0.44783 -0.44649 -0.43838 -0.41800 -0.41286 -0.41194 -0.37116 -0.34592 -0.33947 -0.32064 -0.30202 -0.05190 0.00919 0.06758 0.13197 0.16638 0.17393 0.19426 0.21477 0.22255 0.23607 0.24199 0.24641 0.25853 0.26318 0.27284 0.29277 0.29703 0.30502 0.30986 0.32216 0.32472 0.35080 0.36084 0.37491 0.37932 0.42469 0.43902 0.45473 0.49577 0.53186 0.53475 0.55949 0.56588 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0.08496 0.00624 -0.02086 0.03446 0.05950 0.06274 -0.00001 0.00197 -0.00203 0.00036 -0.00049 0.00002 0.00063 -0.00016 -0.00035 0.00030 0.00032 0.00153 0.00163 -0.00157 -0.00186 -0.00014 -0.00020 0.00034 -0.00027 -0.00035 -0.00018 -0.00437 -0.00324 -0.00064 0.00604 -0.00067 0.00084 0.00080 -0.00147 -0.00067 -0.00130 0.00200 -0.00548 -0.01065 -0.00335 0.00059 0.00014 -0.00059 0.00062 0.00115 0.00246 -0.00436 0.01248 0.02167 0.00677 -0.00086 -0.00032 0.00193 -0.00305 -0.01115 0.01470 -0.00793 0.00516 0.01372 0.00504 -0.01865 -0.01442 -0.00426 -0.01278 0.05412 0.05159 0.00327 -0.03604 -0.04571 -0.02159 -0.07123 -0.06123 -0.02410 -0.06470 -0.04365 0.23437 -0.02020 0.00645 0.01196 -0.03926 -0.30280 -0.23217 -0.09599 -0.24517 0.00676 0.01006 -0.01095 0.02432 0.07349 0.02657 -0.00758 -0.00988 -0.00246 0.01228 -0.06750 0.01294 -0.00685 0.00554 0.02084 0.00882 -0.02280 -0.01994 -0.00715 -0.01128 -0.00270 0.03862 0.00116 -0.03087 -0.03137 -0.01579 -0.06915 -0.07184 -0.03356 -0.06894 -0.14871 0.16994 -0.01893 0.00428 0.00872 -0.03132 -0.29359 -0.26208 -0.11504 -0.30655 0.03617 -0.00498 -0.00003 0.00162 0.00087 0.00061 0.00296 0.00118 0.00108 -0.00096 0.00385 -0.00186 -0.01035 -0.00172 0.00101 -0.00704 0.01450 -0.01837 0.00696 -0.00778 0.00050 0.01156 0.00192 0.00094 0.00026 0.00069 -0.00974 0.00240 -0.00316 0.00342 -0.00273 -0.00299 -0.00131 -0.00011 0.00105 -0.00036 0.00332 -0.00210 0.00066 -0.00074 -0.01650 0.00038 -0.00342 0.00077 0.00378 -0.00028 0.00255 -0.00467 0.00207 -0.00266 0.00192 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 1.99654 0.69494 0.79836 0.68613 0.57165 0.39784 0.12099 0.12816 0.35131 0.00465 0.00878 0.00842 0.01494 0.02057 1.99701 0.68937 0.72590 0.78257 0.50476 0.55220 0.12858 0.16094 0.32778 0.00390 0.00423 0.00604 0.01507 0.00553 1.99660 0.68136 0.74866 0.74142 0.55806 0.54450 0.28060 0.20610 0.41028 0.00318 0.00321 0.00508 0.01262 0.01134 1.99661 0.68592 0.76650 0.73698 0.53870 0.50723 0.17935 0.25949 0.38794 0.00269 0.00697 0.00344 0.01116 0.01141 1.99649 0.67631 0.76343 0.71986 0.59495 0.48852 0.21244 0.26332 0.42408 0.00296 0.00536 0.00348 0.00946 0.01267 1.99659 0.68781 0.75914 0.75213 0.57219 0.42565 0.07845 0.19406 0.37643 0.00422 0.00532 0.00722 0.01128 0.01410 0.52979 0.31846 0.00783 0.00190 0.00238 0.53139 0.30207 0.00277 0.00637 0.00271 0.52869 0.30530 0.00390 0.00546 0.00291 1.99658 0.49364 0.52792 0.49390 0.53349 0.23467 0.15778 0.13229 0.16328 0.01460 0.01002 0.00677 0.00636 0.01650 1.99703 0.78500 0.81761 0.87162 0.82593 0.79230 0.26354 0.38736 0.52200 0.00467 0.01093 0.00534 0.01392 0.02321 1.99662 0.69195 0.76813 0.75195 0.52939 0.50481 0.23914 0.22488 0.36265 0.00335 0.00483 0.00462 0.01008 0.01186 1.99622 0.68807 0.75027 0.72724 0.58405 0.43917 0.22260 0.14978 0.37961 0.00415 0.00478 0.00710 0.01751 0.01608 0.52960 0.26478 0.00739 0.00180 0.00244 0.52609 0.27410 0.00481 0.00488 0.00227 0.47494 0.15076 0.01236 0.00953 0.00463 0.51878 0.71214 0.00127 0.00311 0.00119 1.99660 0.64408 0.72701 0.67153 0.68757 0.63818 0.41005 0.33502 0.34539 0.01015 0.00181 0.00126 0.00150 0.00952 0.52473 0.39817 0.00418 0.00495 0.00289 0.52368 0.38230 0.00402 0.00508 0.00285 0.52492 0.39289 0.00307 0.00241 0.00642 1.99661 0.64619 0.66833 0.67592 0.73338 0.62777 0.32437 0.33949 0.41092 0.00265 0.00694 0.00448 0.00405 0.00637 0.52628 0.40909 0.00541 0.00246 0.00410 0.52336 0.37749 0.00361 0.00486 0.00343 0.52411 0.39111 0.00331 0.00517 0.00341 1.99748 0.82741 0.72506 0.96985 0.67047 0.84221 0.16342 0.50067 0.43012 0.00661 0.01276 0.00709 0.01379 0.01582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C H H H B N C C H H H H C H H H C H H H N 0.196725 0.096130 -0.203021 -0.094377 -0.173332 0.115413 0.139647 0.154688 0.153744 0.212222 -0.320465 -0.104259 0.013380 0.194000 0.187856 0.347774 -0.236486 -0.479666 0.065077 0.082071 0.070289 -0.447470 0.052667 0.087252 0.072892 -0.182750 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 13 18 22 26 C C C C C C B N C C C C N 0.196725 0.096130 -0.063373 0.060310 -0.019588 0.115413 -0.024264 0.027309 0.083597 0.207380 -0.262230 -0.234659 -0.182750 0.00000 207.525 4.182 167.384 -5.655 -29.610 85.948 197.511 13.355 178.846 -8.894 -28.660 90.346 -7.8360 -0.0008 -0.0005 0.0002 7.3320 10.5881 44.8550 95.1126 154.2657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.7389 95.1065 154.2644 173.1278 186.8302 209.3524 225.2963 238.9345 298.2522 345.0272 419.1069 438.3810 472.3480 479.0079 539.9702 574.2830 579.5537 677.3944 697.5715 754.3264 771.9766 789.7897 801.2927 821.2456 826.1804 871.1489 900.4668 921.2519 946.9542 975.9348 1006.2504 1010.3029 1026.2103 1034.4408 1061.5201 1083.2459 1105.3907 1121.4762 1190.1848 1219.4202 1228.3834 1266.6274 1275.4385 1329.7075 1337.8276 1340.4264 1349.5952 1431.1132 1453.1751 1467.0362 1488.6928 1498.3298 1501.6093 1505.5717 1506.9869 1588.0838 1646.2254 1654.4695 1681.0598 2172.7119 3008.1160 3013.0521 3073.0001 3077.5984 3096.8186 3101.1311 3213.5399 3225.7520 3240.3885 3242.1403 3267.4475 3318.1311 2.8800 3.3458 3.3663 3.8140 3.8322 1.0994 1.0699 2.3268 3.5858 2.7553 3.2325 4.2482 3.5219 3.6440 7.2757 4.5039 3.3340 4.8626 5.1785 1.2409 2.1253 1.2852 2.2997 2.7085 3.1320 3.5002 1.3282 1.5172 1.5473 1.7970 1.4441 2.2730 1.3961 1.3725 2.4417 2.2458 1.9718 1.7427 1.2855 1.5713 1.4369 2.1023 2.1039 1.2888 1.7685 1.6737 2.2850 2.3758 2.0547 5.9439 1.0535 1.0569 1.0909 1.1721 1.7049 2.9362 6.0987 4.9309 5.5301 1.0773 1.0378 1.0395 1.0987 1.0963 1.0997 1.0995 1.0880 1.0912 1.0922 1.0973 1.0962 1.0857 0.0034 0.0178 0.0472 0.0674 0.0788 0.0284 0.0320 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0.000014426 -0.000002148 0.000005225 0.000002926 -0.000002126 0.000008174 0.000003596 0.000053797 -0.000014580 0.000014832 158.93139999999997 AuxInfo=1/0/N:18,22,4,5,3,12,13,6,2,1,10,26,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2/rA:26nC3C3C3C3C3C3HHHB4NC3C3HHHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s10;s18;s18;s18;s10;s22;s22;s22;s11s13;/rC:-.1474,.0877,-.7874;1.2727,.1832,-.8768;1.7057,1.4347,-1.2673;.8314,2.5257,-1.529;-.5296,2.4108,-1.411;-1.0633,1.1561,-1.031;2.7736,1.6025,-1.3746;1.2606,3.4782,-1.8251;-1.1957,3.2453,-1.6003;2.2219,-1.0746,-.4398;-.6767,-1.1117,-.4523;-2.4203,.8585,-.8707;-2.8009,-.4234,-.5024;-3.8397,-.6968,-.3659;-3.1757,1.6197,-1.0359;.0254,-1.8632,-.3452;1.6191,-2.1299,-.7532;3.6595,-1.0447,-1.204;4.2641,-.169,-.922;4.2597,-1.9252,-.9413;3.5723,-1.0322,-2.2991;2.3817,-1.0316,1.1955;1.4277,-1.0657,1.7434;2.9786,-1.8824,1.5489;2.899,-.1196,1.5262;-1.9281,-1.4175,-.3034; Gaussian 16 GINC-IRENE3490 ZOUBRITL NaphtPyrid_Me-H2 ES64L-G16RevC.01 25-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999997 AuxInfo=1/0/N:18,22,4,5,3,12,13,6,2,1,10,26,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2/rA:26nC3C3C3C3C3C3HHHB4NC3C3HHHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s10;s18;s18;s18;s10;s22;s22;s22;s11s13;/rC:-.1474,.0877,-.7874;1.2727,.1832,-.8768;1.7057,1.4347,-1.2673;.8314,2.5257,-1.529;-.5296,2.4108,-1.411;-1.0633,1.1561,-1.031;2.7736,1.6025,-1.3746;1.2606,3.4782,-1.8251;-1.1957,3.2453,-1.6003;2.2219,-1.0746,-.4398;-.6767,-1.1117,-.4523;-2.4203,.8585,-.8707;-2.8009,-.4234,-.5024;-3.8397,-.6968,-.3659;-3.1757,1.6197,-1.0359;.0254,-1.8632,-.3452;1.6191,-2.1299,-.7532;3.6595,-1.0447,-1.204;4.2641,-.169,-.922;4.2597,-1.9252,-.9413;3.5723,-1.0322,-2.2991;2.3817,-1.0316,1.1955;1.4277,-1.0657,1.7434;2.9786,-1.8824,1.5489;2.899,-.1196,1.5262;-1.9281,-1.4175,-.3034; NProcShared=64 Mem=60GB OldChk=NaphtPyrid_Me-H2_DZ.chk Chk=NaphtPyrid_Me-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=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=2,14=-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=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 NaphtPyrid_Me-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "NaphtPyrid_Me-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00235 0.00270 0.01294 0.01496 0.01553 0.01775 0.01913 0.02093 0.02159 0.02446 0.02708 0.02725 0.02824 0.02868 0.03202 0.03392 0.03471 0.03744 0.03869 0.04020 0.04115 0.04188 0.04832 0.09574 0.09704 0.10476 0.10637 0.11253 0.11373 0.11485 0.11545 0.12205 0.12671 0.12868 0.13139 0.13518 0.14937 0.16556 0.17383 0.17415 0.19325 0.19984 0.20645 0.20928 0.21957 0.22459 0.23245 0.25047 0.28806 0.30464 0.32724 0.32870 0.33229 0.33403 0.33881 0.33977 0.36549 0.36709 0.36983 0.37010 0.37477 0.38577 0.40183 0.41332 0.43021 0.47155 0.49734 0.50916 0.52038 0.53273 0.59047 -2.47670081e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.69256 2.69356 2.55347 2.60363 3.08603 2.68627 2.05066 2.58449 2.04984 2.67317 2.04690 2.63732 2.36735 3.07359 3.10449 1.94972 2.44434 2.61726 2.04843 2.04391 2.52153 2.07897 2.07277 2.07513 2.07855 2.07328 2.07675 2.18415 2.05679 2.04224 1.97505 2.10366 2.20194 2.15716 2.06934 2.05665 2.12938 2.07114 2.08265 2.06253 2.12951 2.09115 2.05773 2.03126 2.19420 1.87787 1.95465 1.87647 1.89919 1.89429 1.95884 1.99239 2.23102 2.05898 2.08675 2.10481 2.09162 2.13135 2.14768 2.00409 1.95845 1.93481 1.97766 1.85273 1.86711 1.86599 1.99563 1.93272 1.94043 1.86219 1.85963 1.86649 2.02708 -0.02999 3.03976 3.10630 -0.10714 0.01824 -3.12417 -3.11809 0.02269 -0.05862 3.12722 3.07810 -0.01924 0.02035 -3.13015 -3.04458 0.08811 0.62901 2.71531 -1.40828 -2.59443 -0.50812 1.65147 0.00044 3.13461 -3.13231 0.00186 -0.01399 3.12890 3.13507 -0.00523 0.00500 -3.13568 -3.13785 0.00465 -0.00721 3.13893 3.13349 -0.00356 1.12905 -3.08592 -0.98787 -3.08039 -1.01218 1.08587 -0.98359 1.08462 -3.10052 0.99272 3.09688 -1.11389 -1.03379 1.07038 -3.14040 -3.13343 -1.02926 1.04315 -0.00249 -3.09836 3.13979 -0.01518 -0.00631 3.12190 0.02030 -3.13378 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00006 0.00006 0.00007 0.00007 0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 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-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.69256 2.69356 2.55348 2.60363 3.08603 2.68627 2.05066 2.58449 2.04984 2.67317 2.04690 2.63733 2.36735 3.07359 3.10449 1.94972 2.44434 2.61726 2.04844 2.04391 2.52153 2.07897 2.07277 2.07513 2.07855 2.07328 2.07675 2.18414 2.05680 2.04223 1.97505 2.10367 2.20194 2.15717 2.06934 2.05665 2.12937 2.07114 2.08265 2.06253 2.12951 2.09114 2.05773 2.03126 2.19420 1.87786 1.95465 1.87648 1.89918 1.89429 1.95883 1.99240 2.23102 2.05896 2.08675 2.10481 2.09162 2.13135 2.14768 2.00409 1.95846 1.93480 1.97766 1.85273 1.86711 1.86598 1.99564 1.93272 1.94043 1.86220 1.85962 1.86648 2.02708 -0.02998 3.03979 3.10630 -0.10711 0.01824 -3.12417 -3.11808 0.02270 -0.05861 3.12721 3.07811 -0.01925 0.02035 -3.13015 -3.04461 0.08807 0.62907 2.71536 -1.40823 -2.59432 -0.50803 1.65156 0.00043 3.13461 -3.13231 0.00186 -0.01399 3.12890 3.13507 -0.00523 0.00500 -3.13569 -3.13785 0.00464 -0.00722 3.13892 3.13349 -0.00356 1.12904 -3.08594 -0.98789 -3.08041 -1.01220 1.08585 -0.98362 1.08459 -3.10054 0.99271 3.09688 -1.11390 -1.03381 1.07037 -3.14041 -3.13344 -1.02926 1.04314 -0.00248 -3.09837 3.13979 -0.01518 -0.00632 3.12190 0.02030 -3.13378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000201 0.000056 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.542198e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 18 18 18 22 22 22 2 6 11 3 10 4 7 5 8 6 9 12 17 18 22 16 26 13 15 14 26 19 20 21 23 24 25 1.4248 1.4254 1.3512 1.3778 1.6331 1.4215 1.0852 1.3677 1.0847 1.4146 1.0832 1.3956 1.2527 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 17 17 18 1 1 16 6 6 13 12 12 14 10 10 10 19 19 20 10 10 10 23 23 24 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 26 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 18 22 18 22 22 16 26 26 13 15 15 14 26 26 19 20 21 20 21 21 23 24 25 24 25 25 13 125.1423 117.8455 117.0115 113.162 120.5309 126.162 123.5964 118.5645 117.8373 122.0043 118.6676 119.3268 118.1743 122.0118 119.8138 117.899 116.3824 125.7186 107.5939 111.9931 107.5139 108.8155 108.5346 112.2332 114.1554 127.8281 117.9707 119.5619 120.5968 119.8408 122.1172 123.053 114.8258 112.211 110.8564 113.3114 106.1539 106.9775 106.9132 114.3414 110.7366 111.1787 106.6959 106.5487 106.9417 116.1432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 17 17 17 22 22 22 2 2 2 17 17 17 18 18 18 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 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 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 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 13 13 13 13 26 3 10 3 10 5 12 5 12 16 26 16 26 4 7 4 7 17 18 22 17 18 22 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 13 13 14 26 14 26 11 -1.718 174.1654 177.9779 -6.1387 1.0452 -179.0019 -178.6531 1.2999 -3.3588 179.1765 176.3622 -1.1025 1.1661 -179.3443 -174.4414 5.0482 36.0394 155.5759 -80.6884 -148.6497 -29.1133 94.6225 0.025 179.5999 -179.468 0.1068 -0.8014 179.2727 179.6265 -0.2995 0.2867 -179.6615 -179.7857 0.2662 -0.4133 179.8473 179.5356 -0.2039 64.6899 -176.8104 -56.6008 -176.4933 -57.9936 62.216 -56.3558 62.1439 -177.6465 56.8786 177.4384 -63.8213 -59.2317 61.3281 -179.9316 -179.5322 -58.9724 59.7679 -0.1424 -177.5231 179.897 -0.8699 -0.3616 178.8716 1.1632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 26 26 26 1.00e+00 60 F 0.000000 1.426119 0.000000 2.340644 1.380625 0.000000 2.729832 2.471294 1.422359 0.000000 2.435542 2.914745 2.443318 1.370924 0.000000 1.428190 2.535171 2.792936 2.390312 1.415441 0.000000 3.342386 2.124804 1.086305 2.155919 3.400786 3.877962 0.000000 3.815068 3.428716 2.164489 1.085859 2.124980 3.379788 2.451521 0.000000 3.424899 3.999051 3.436117 2.152207 1.084353 2.169350 4.301671 2.477547 0.000000 2.661852 1.635298 2.692220 4.010276 4.545581 4.014754 2.888851 4.855026 5.629227 0.000000 1.353160 2.378522 3.581099 4.082229 3.653624 2.372215 4.485783 5.167684 4.535456 2.898903 0.000000 2.401451 3.754206 4.184838 3.713047 2.505313 1.398498 5.271011 4.617681 2.780085 5.047010 2.663922 0.000000 2.717296 4.135542 4.934291 4.790131 3.744016 2.407059 5.995016 5.785187 4.152296 5.065255 2.233479 1.386993 0.000000 3.798141 5.212652 6.008869 5.792778 4.658983 3.403530 7.073828 6.750740 4.904494 6.073781 3.191201 2.165220 1.082736 0.000000 3.402829 4.677268 4.890336 4.137738 2.787196 2.162679 5.958897 4.874178 2.623244 6.062067 3.747778 1.085092 2.144631 2.501162 0.000000 2.007837 2.454829 3.814400 4.616661 4.439738 3.282072 4.541278 5.678570 5.400260 2.335656 1.034048 3.696620 3.175840 4.037319 4.780662 0.000000 2.835397 2.342172 3.602496 4.785067 5.066333 4.250933 3.955966 5.720820 6.126419 1.255026 2.529484 5.026023 4.744682 5.657075 6.093405 1.666586 0.000000 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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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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 1.10449 0.88466 0.24904 0.21089 0.17082 0.77297 0.56063 0.49137 0.44347 0.38818 0.08515 0.09980 0.31141 0.64954 0.43695 0.37508 0.15145 0.00704 0.01462 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-0.05254 0.00584 0.01250 0.00581 0.27059 0.49054 0.02347 -0.02881 0.00792 0.01098 0.00632 1.13186 0.85525 0.16769 0.15299 0.17002 0.58162 0.37951 0.35410 0.39262 0.21083 0.17771 0.13674 0.12731 0.25342 0.02215 0.04928 0.00712 0.03082 0.02261 0.01526 0.01435 0.03089 1.09536 0.89583 0.25473 0.27559 0.26341 0.87150 0.58820 0.62732 0.60550 0.62638 0.24177 0.34749 0.47984 -0.25568 -0.04692 -0.07664 -0.05926 0.00392 0.00887 0.00442 0.01289 0.01847 1.10449 0.88458 0.24001 0.23502 0.15878 0.76822 0.53999 0.53077 0.40839 0.44531 0.19101 0.18787 0.31053 -0.97235 -0.07143 0.00753 0.02438 0.00492 0.00834 0.00753 0.01618 0.02063 1.10443 0.88469 0.23346 0.22838 0.17633 0.76050 0.53027 0.50963 0.44979 0.46201 0.23719 0.12414 0.32903 0.38524 0.04717 0.10301 0.03674 0.00601 0.00785 0.01127 0.02798 0.02430 0.27140 0.48284 -0.00688 -0.05365 0.01418 0.00414 0.00530 0.26908 0.48585 -0.00253 -0.07114 0.00982 0.00990 0.00489 0.25088 0.37584 0.00010 0.02266 0.01996 0.01621 0.00778 0.25946 0.56814 0.33623 -0.04783 0.00252 0.00599 0.00266 1.10432 0.88494 0.22378 0.20581 0.21057 0.72905 0.52858 0.48573 0.49666 0.51582 0.38959 0.35057 0.35004 0.03860 -0.03149 0.01226 -0.00564 0.01382 0.00304 0.00190 0.00255 0.01314 0.27035 0.49294 0.10258 -0.00585 0.00827 0.00952 0.00588 0.27034 0.48721 0.08475 -0.01129 0.00818 0.00967 0.00580 0.27078 0.48812 0.09301 -0.00466 0.00631 0.00504 0.01210 1.10434 0.88492 0.20482 0.20733 0.22568 0.73157 0.48262 0.48913 0.53098 0.50204 0.34006 0.35185 0.38313 0.08866 0.00738 0.02942 -0.04117 0.00417 0.00990 0.00681 0.00554 0.00834 0.27120 0.49387 0.11030 -0.00685 0.01027 0.00521 0.00823 0.27031 0.48612 0.08804 0.00776 0.00717 0.00934 0.00702 0.27028 0.48849 0.08937 -0.01584 0.00655 0.00986 0.00691 1.09578 0.89548 0.22316 0.31580 0.21114 0.91625 0.52639 0.69021 0.49815 0.77672 0.13885 0.36666 0.38653 -0.06152 0.02563 -0.02397 -0.02053 0.00538 0.01062 0.00566 0.01269 0.01411 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C H H H B N C C H H H H C H H H C H H H N -1.478897 0.277384 0.419714 -0.492405 -0.444334 0.397245 0.209825 0.256513 0.218993 -0.284162 0.217029 0.949313 -0.679418 0.282676 0.294122 0.306562 -0.127173 -0.523645 0.116317 0.145334 0.129295 -0.557526 0.107775 0.124240 0.144396 -0.009173 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.379104 -0.354360 -0.348750 -0.329684 -0.311134 -0.061147 -0.001760 0.031704 0.043596 0.048089 1.232506 1.146785 1.355500 1.069344 1.177379 1.626336 1.444381 0.126556 0.120028 1.017589 5.208868507085D+02 -8.7928 5.2573 -1.5605 10.3628 -82.2327 -75.8273 -83.4925 4.8465 4.4468 -6.0502 -1.7152 4.6902 -2.9750 4.8465 4.4468 -6.0502 -199.1900 11.9580 166.9253 -37.6728 30.5183 53.4172 -43.7675 0.6383 40.2223 -4.6853 -2182.2136 -953.7363 -651.2358 178.0329 114.6033 124.4666 108.2241 32.4702 178.9945 -523.8011 -497.7855 -259.8497 16.8824 17.9406 57.0146 0 -523.1556939 7.458E-9 2.115E-6 -1.2752005,3.4870704,-2.2118699,3.6032207,3.3060757,-4.4982092 C01 [X(C10H13B1N2)] -3.4593676 2.0683719 -0.6139525 -0.000000329 -0.000000830 0.000000762 -0.000000124 -0.000000223 0.000001356 -0.000001020 0.000000807 -0.000002181 -0.000002523 -0.000000292 -0.000002303 -0.000002805 -0.000001495 -0.000001971 -0.000001138 -0.000002269 -0.000001349 -0.000001271 0.000001471 -0.000001470 -0.000003620 -0.000000338 -0.000003166 -0.000003635 -0.000002685 -0.000002508 0.000001764 0.000003559 0.000000927 0.000001191 -0.000000612 -0.000000589 -0.000001562 -0.000003259 0.000000343 0.000000012 -0.000003320 0.000000636 0.000000614 -0.000004459 0.000001512 -0.000001801 -0.000004247 -0.000000839 0.000002117 -0.000001760 0.000003327 0.000003633 -0.000000382 0.000000717 0.000000497 0.000002735 0.000000056 -0.000000008 0.000003271 -0.000000606 0.000002104 0.000003225 0.000001055 0.000001350 0.000001272 0.000000692 0.000000100 0.000001351 0.000001214 0.000002504 0.000003030 0.000000451 0.000002550 0.000004349 0.000001560 0.000000897 0.000004774 -0.000000110 0.000000502 -0.000003673 0.000002485 158.93139999999997 AuxInfo=1/0/N:18,22,4,5,3,12,13,6,2,1,10,26,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2/rA:26nC3C3C3C3C3C3HHHB4NC3C3HHHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s10;s18;s18;s18;s10;s22;s22;s22;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;2.7714,1.597,-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,-.3439;1.6289,-2.1278,-.7759;3.6672,-1.0322,-1.1933;4.2628,-.1562,-.8964;4.267,-1.9122,-.9308;3.5916,-1.0122,-2.2886;2.3638,-1.0404,1.1873;1.4056,-1.0753,1.7264;2.9568,-1.8922,1.5431;2.8786,-.1293,1.5227;-1.9235,-1.4101,-.2931; Gaussian 16 GINC-IRENE3490 ZOUBRITL NaphtPyrid_Me-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999997 AuxInfo=1/0/N:18,22,4,5,3,12,13,6,2,1,10,26,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2/rA:26nC3C3C3C3C3C3HHHB4NC3C3HHHHCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s12;s11;s10;s10;s18;s18;s18;s10;s22;s22;s22;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;2.7714,1.597,-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,-.3439;1.6289,-2.1278,-.7759;3.6672,-1.0322,-1.1933;4.2628,-.1562,-.8964;4.267,-1.9122,-.9308;3.5916,-1.0122,-2.2886;2.3638,-1.0404,1.1873;1.4056,-1.0753,1.7264;2.9568,-1.8922,1.5431;2.8786,-.1293,1.5227;-1.9235,-1.4101,-.2931; NaphtPyrid_Me-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 18 18 18 22 22 22 2 6 11 3 10 4 7 5 8 6 9 12 17 18 22 16 26 13 15 14 26 19 20 21 23 24 25 1.4248 1.4254 1.3512 1.3778 1.6331 1.4215 1.0852 1.3677 1.0847 1.4146 1.0832 1.3956 1.2527 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 17 17 18 1 1 16 6 6 13 12 12 14 10 10 10 19 19 20 10 10 10 23 23 24 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 26 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 18 22 18 22 22 16 26 26 13 15 15 14 26 26 19 20 21 20 21 21 23 24 25 24 25 25 13 125.1423 117.8455 117.0115 113.162 120.5309 126.162 123.5964 118.5645 117.8373 122.0043 118.6676 119.3268 118.1743 122.0118 119.8138 117.899 116.3824 125.7186 107.5939 111.9931 107.5139 108.8155 108.5346 112.2332 114.1554 127.8281 117.9707 119.5619 120.5968 119.8408 122.1172 123.053 114.8258 112.211 110.8564 113.3114 106.1539 106.9775 106.9132 114.3414 110.7366 111.1787 106.6959 106.5487 106.9417 116.1432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 17 17 17 22 22 22 2 2 2 17 17 17 18 18 18 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 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 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 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 13 13 13 13 26 26 3 10 3 10 5 12 5 12 16 26 16 26 4 7 4 7 17 18 22 17 18 22 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 13 13 14 26 14 26 11 11 -1.718 174.1654 177.9779 -6.1387 1.0452 -179.0019 -178.6531 1.2999 -3.3588 179.1765 176.3622 -1.1025 1.1661 -179.3443 -174.4414 5.0482 36.0394 155.5759 -80.6884 -148.6497 -29.1133 94.6225 0.025 179.5999 -179.468 0.1068 -0.8014 179.2727 179.6265 -0.2995 0.2867 -179.6615 -179.7857 0.2662 -0.4133 179.8473 179.5356 -0.2039 64.6899 -176.8104 -56.6008 -176.4933 -57.9936 62.216 -56.3558 62.1439 -177.6465 56.8786 177.4384 -63.8213 -59.2317 61.3281 -179.9316 -179.5322 -58.9724 59.7679 -0.1424 -177.5231 179.897 -0.8699 -0.3616 178.8716 1.1632 -179.5525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00199 0.00235 0.00274 0.01255 0.01454 0.01508 0.01752 0.01817 0.02033 0.02098 0.02407 0.02664 0.02692 0.02786 0.02869 0.03136 0.03358 0.03393 0.03647 0.03820 0.03968 0.04017 0.04098 0.04719 0.09468 0.09652 0.10139 0.10308 0.11114 0.11133 0.11327 0.11373 0.12074 0.12568 0.12757 0.13112 0.13474 0.14725 0.16432 0.17276 0.17354 0.19370 0.19923 0.20535 0.20690 0.21810 0.22111 0.23102 0.24917 0.28127 0.30025 0.32201 0.32334 0.32620 0.32792 0.33365 0.33472 0.36012 0.36146 0.36412 0.36459 0.36869 0.38471 0.39458 0.40722 0.42503 0.46484 0.49002 0.50351 0.51241 0.52251 0.57857 Angle between quadratic step and forces= 74.64 degrees. 1 2 0.00005942 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.69256 2.69356 2.55347 2.60363 3.08603 2.68627 2.05066 2.58449 2.04984 2.67317 2.04690 2.63732 2.36735 3.07359 3.10449 1.94972 2.44434 2.61726 2.04843 2.04391 2.52153 2.07897 2.07277 2.07513 2.07855 2.07328 2.07675 2.18415 2.05679 2.04224 1.97505 2.10366 2.20194 2.15716 2.06934 2.05665 2.12938 2.07114 2.08265 2.06253 2.12951 2.09115 2.05773 2.03126 2.19420 1.87787 1.95465 1.87647 1.89919 1.89429 1.95884 1.99239 2.23102 2.05898 2.08675 2.10481 2.09162 2.13135 2.14768 2.00409 1.95845 1.93481 1.97766 1.85273 1.86711 1.86599 1.99563 1.93272 1.94043 1.86219 1.85963 1.86649 2.02708 -0.02999 3.03976 3.10630 -0.10714 0.01824 -3.12417 -3.11809 0.02269 -0.05862 3.12722 3.07810 -0.01924 0.02035 -3.13015 -3.04458 0.08811 0.62901 2.71531 -1.40828 -2.59443 -0.50812 1.65147 0.00044 3.13461 -3.13231 0.00186 -0.01399 3.12890 3.13507 -0.00523 0.00500 -3.13568 -3.13785 0.00465 -0.00721 3.13893 3.13349 -0.00356 1.12905 -3.08592 -0.98787 -3.08039 -1.01218 1.08587 -0.98359 1.08462 -3.10052 0.99272 3.09688 -1.11389 -1.03379 1.07038 -3.14040 -3.13343 -1.02926 1.04315 -0.00249 -3.09836 3.13979 -0.01518 -0.00631 3.12190 0.02030 -3.13378 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00004 0.00007 0.00006 0.00006 0.00011 0.00010 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00004 0.00007 0.00006 0.00006 0.00011 0.00010 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.69256 2.69356 2.55348 2.60363 3.08603 2.68627 2.05066 2.58449 2.04984 2.67317 2.04690 2.63733 2.36735 3.07359 3.10449 1.94972 2.44434 2.61726 2.04844 2.04391 2.52153 2.07897 2.07277 2.07513 2.07855 2.07328 2.07675 2.18414 2.05680 2.04223 1.97505 2.10367 2.20194 2.15717 2.06934 2.05665 2.12937 2.07114 2.08265 2.06253 2.12951 2.09114 2.05773 2.03126 2.19420 1.87786 1.95465 1.87648 1.89918 1.89429 1.95883 1.99240 2.23102 2.05896 2.08675 2.10481 2.09162 2.13135 2.14768 2.00409 1.95846 1.93480 1.97766 1.85273 1.86711 1.86598 1.99564 1.93272 1.94043 1.86220 1.85962 1.86648 2.02708 -0.02998 3.03980 3.10630 -0.10711 0.01824 -3.12417 -3.11808 0.02270 -0.05861 3.12722 3.07811 -0.01925 0.02035 -3.13015 -3.04462 0.08807 0.62908 2.71537 -1.40822 -2.59432 -0.50803 1.65157 0.00043 3.13461 -3.13231 0.00186 -0.01398 3.12890 3.13507 -0.00523 0.00500 -3.13569 -3.13785 0.00464 -0.00722 3.13892 3.13349 -0.00356 1.12904 -3.08593 -0.98789 -3.08041 -1.01220 1.08585 -0.98361 1.08459 -3.10054 0.99271 3.09688 -1.11390 -1.03381 1.07037 -3.14041 -3.13344 -1.02926 1.04314 -0.00248 -3.09837 3.13979 -0.01518 -0.00632 3.12190 0.02030 -3.13378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000216 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.707982e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 18 18 18 22 22 22 2 6 11 3 10 4 7 5 8 6 9 12 17 18 22 16 26 13 15 14 26 19 20 21 23 24 25 1.4248 1.4254 1.3512 1.3778 1.6331 1.4215 1.0852 1.3677 1.0847 1.4146 1.0832 1.3956 1.2527 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 17 17 18 1 1 16 6 6 13 12 12 14 10 10 10 19 19 20 10 10 10 23 23 24 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 18 18 18 22 22 22 22 22 22 26 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 17 18 22 18 22 22 16 26 26 13 15 15 14 26 26 19 20 21 20 21 21 23 24 25 24 25 25 13 125.1423 117.8455 117.0115 113.162 120.5309 126.162 123.5964 118.5645 117.8373 122.0043 118.6676 119.3268 118.1743 122.0118 119.8138 117.899 116.3824 125.7186 107.5939 111.9931 107.5139 108.8155 108.5346 112.2332 114.1554 127.8281 117.9707 119.5619 120.5968 119.8408 122.1172 123.053 114.8258 112.211 110.8564 113.3114 106.1539 106.9775 106.9132 114.3414 110.7366 111.1787 106.6959 106.5487 106.9417 116.1432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 17 17 17 22 22 22 2 2 2 17 17 17 18 18 18 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 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 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 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 13 13 13 13 26 3 10 3 10 5 12 5 12 16 26 16 26 4 7 4 7 17 18 22 17 18 22 5 8 5 8 6 9 6 9 1 12 1 12 13 15 13 15 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 13 13 14 26 14 26 11 -1.718 174.1654 177.9779 -6.1387 1.0452 -179.0019 -178.6531 1.2999 -3.3588 179.1765 176.3622 -1.1025 1.1661 -179.3443 -174.4414 5.0482 36.0394 155.5759 -80.6884 -148.6497 -29.1133 94.6225 0.025 179.5999 -179.468 0.1068 -0.8014 179.2727 179.6265 -0.2995 0.2867 -179.6615 -179.7857 0.2662 -0.4133 179.8473 179.5356 -0.2039 64.6899 -176.8104 -56.6008 -176.4933 -57.9936 62.216 -56.3558 62.1439 -177.6465 56.8786 177.4384 -63.8213 -59.2317 61.3281 -179.9316 -179.5322 -58.9724 59.7679 -0.1424 -177.5231 179.897 -0.8699 -0.3616 178.8716 1.1632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.424840 0.000000 2.339393 1.377780 0.000000 2.727820 2.467070 1.421511 0.000000 2.433028 2.908749 2.439650 1.367655 0.000000 1.425370 2.529799 2.789295 2.387140 1.414581 0.000000 3.340445 2.122646 1.085162 2.153814 3.395647 3.873148 0.000000 3.811926 3.423513 2.162584 1.084730 2.121405 3.375874 2.448628 0.000000 3.420904 3.991870 3.431475 2.148094 1.083171 2.167464 4.295507 2.473282 0.000000 2.657279 1.633057 2.687091 4.004010 4.537220 4.006770 2.885197 4.847948 5.619643 0.000000 1.351240 2.377939 3.578588 4.078258 3.649184 2.367912 4.483177 5.162591 4.529408 2.896683 0.000000 2.397355 3.747763 4.178569 3.706159 2.500775 1.395612 5.263575 4.609804 2.774625 5.038612 2.659767 0.000000 2.713271 4.130602 4.928392 4.782978 3.738318 2.402749 5.988361 5.776815 4.145120 5.058972 2.230364 1.384994 0.000000 3.792892 5.206528 6.001919 5.784771 4.652860 3.398798 7.066066 6.741548 4.897114 6.066278 3.186455 2.163534 1.081591 0.000000 3.397670 4.669190 4.882500 4.129161 2.781550 2.159350 5.949630 4.864515 2.616645 6.052139 3.742521 1.083985 2.141802 2.499531 0.000000 2.007823 2.460502 3.817137 4.616638 4.436986 3.277999 4.545053 5.677730 5.395361 2.341628 1.031747 3.690310 3.168729 4.027611 4.773192 0.000000 2.836422 2.339447 3.593197 4.776422 5.059868 4.248490 3.944508 5.709599 6.119042 1.252746 2.539289 5.027004 4.751070 5.663130 6.092544 1.685886 0.000000 3.993527 2.702168 3.148723 4.558281 5.427016 5.209290 2.784676 5.146404 6.482633 1.626475 4.406014 6.376524 6.529104 7.554481 7.333148 3.835953 2.351406 0.000000 4.416235 3.009128 3.033366 4.399008 5.455928 5.481944 2.354531 4.802302 6.463945 2.282227 5.048977 6.752866 7.074123 8.130826 7.640352 4.607082 3.292308 1.100144 0.000000 4.845503 3.654055 4.224744 5.640572 6.469334 6.145572 3.842406 6.232239 7.535809 2.262488 5.029444 7.232705 7.231425 8.211267 8.231496 4.287043 2.651360 1.096865 1.756384 0.000000 4.173622 2.961671 3.245919 4.544750 5.422572 5.282187 2.878180 5.072611 6.436879 2.294528 4.647076 6.449858 6.661757 7.680399 7.363164 4.154899 2.717507 1.098113 1.766827 1.763458 0.000000 3.386475 2.642060 3.552297 4.738852 5.195447 4.629787 3.711701 5.543010 6.223471 1.642826 3.452046 5.533689 5.459107 6.391513 6.523550 2.918276 2.361496 2.714104 2.954709 2.978033 3.686542 0.000000 3.174747 2.901709 3.924181 4.890514 5.070405 4.316071 4.328185 5.778877 6.035852 2.323419 3.010568 5.001847 4.793401 5.644942 5.978077 2.613303 2.723836 3.693403 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field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.87D-14 1.23D-09 XBig12= 1.10D+02 4.86D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.87D-14 1.23D-09 XBig12= 1.35D+01 6.41D-01. 78 vectors produced by pass 2 Test12= 1.87D-14 1.23D-09 XBig12= 3.50D-01 9.42D-02. 78 vectors produced by pass 3 Test12= 1.87D-14 1.23D-09 XBig12= 3.83D-03 7.94D-03. 78 vectors produced by pass 4 Test12= 1.87D-14 1.23D-09 XBig12= 2.86D-05 6.40D-04. 78 vectors produced by pass 5 Test12= 1.87D-14 1.23D-09 XBig12= 1.97D-07 5.04D-05. 78 vectors produced by pass 6 Test12= 1.87D-14 1.23D-09 XBig12= 1.43D-09 4.33D-06. 35 vectors produced by pass 7 Test12= 1.87D-14 1.23D-09 XBig12= 9.30D-12 2.52D-07. 4 vectors produced by pass 8 Test12= 1.87D-14 1.23D-09 XBig12= 5.50D-14 1.92D-08. 1 vectors produced by pass 9 Test12= 1.87D-14 1.23D-09 XBig12= 1.89D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 586 with 81 vectors. Isotropic polarizability for W= 0.000000 177.06 Bohr**3. 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4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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 1.10449 0.88466 0.24904 0.21089 0.17082 0.77297 0.56063 0.49137 0.44347 0.38818 0.08515 0.09980 0.31141 0.64954 0.43695 0.37508 0.15145 0.00704 0.01462 0.01311 0.02491 0.03333 1.10465 0.88453 0.22282 0.24392 0.15134 0.77195 0.52051 0.55049 0.38740 0.48926 0.16731 0.24533 0.30180 -0.07849 0.00753 -0.19502 -0.11253 0.00605 0.00754 0.00990 0.02498 0.01134 1.10447 0.88466 0.23224 0.23250 0.16868 0.75909 0.53057 0.52172 0.42676 0.47386 0.26295 0.17920 0.34272 -0.44565 0.02736 -0.16727 -0.01208 0.00467 0.00536 0.00857 0.02131 0.01859 1.10449 0.88463 0.24230 0.22831 0.16174 0.76349 0.53701 0.52324 0.41391 0.45012 0.16059 0.25164 0.33433 0.22748 0.04736 0.08657 0.01568 0.00390 0.01179 0.00564 0.01859 0.01959 1.10435 0.88472 0.24099 0.22195 0.18039 0.75085 0.53241 0.51187 0.45525 0.45564 0.18538 0.21385 0.35881 0.14662 -0.02965 0.11877 0.05553 0.00441 0.00919 0.00560 0.01529 0.02213 1.10439 0.88475 0.23606 0.23282 0.17016 0.76305 0.53451 0.53386 0.44337 0.39599 0.15698 0.26811 0.33993 -0.37473 0.08679 -0.13987 -0.10848 0.00656 0.00950 0.01224 0.02079 0.02596 0.27229 0.48290 0.03806 -0.02759 0.01510 0.00419 0.00523 0.27176 0.49084 0.00926 -0.05254 0.00584 0.01250 0.00581 0.27059 0.49054 0.02347 -0.02881 0.00792 0.01098 0.00632 1.13186 0.85525 0.16769 0.15299 0.17002 0.58162 0.37951 0.35410 0.39262 0.21083 0.17771 0.13674 0.12731 0.25342 0.02215 0.04928 0.00712 0.03082 0.02261 0.01526 0.01435 0.03089 1.09536 0.89583 0.25473 0.27559 0.26341 0.87150 0.58820 0.62732 0.60550 0.62638 0.24177 0.34749 0.47984 -0.25568 -0.04692 -0.07664 -0.05926 0.00392 0.00887 0.00442 0.01289 0.01847 1.10449 0.88458 0.24001 0.23502 0.15878 0.76822 0.53999 0.53077 0.40839 0.44531 0.19101 0.18787 0.31053 -0.97235 -0.07143 0.00753 0.02438 0.00492 0.00834 0.00753 0.01618 0.02063 1.10443 0.88469 0.23346 0.22838 0.17633 0.76050 0.53027 0.50963 0.44979 0.46201 0.23719 0.12414 0.32903 0.38524 0.04717 0.10301 0.03674 0.00601 0.00785 0.01127 0.02798 0.02430 0.27140 0.48284 -0.00688 -0.05365 0.01418 0.00414 0.00530 0.26908 0.48585 -0.00253 -0.07114 0.00982 0.00990 0.00489 0.25088 0.37584 0.00010 0.02266 0.01996 0.01621 0.00778 0.25946 0.56814 0.33623 -0.04783 0.00252 0.00599 0.00266 1.10432 0.88494 0.22378 0.20581 0.21057 0.72905 0.52858 0.48573 0.49666 0.51582 0.38959 0.35057 0.35004 0.03860 -0.03149 0.01226 -0.00564 0.01382 0.00304 0.00190 0.00255 0.01314 0.27035 0.49294 0.10258 -0.00585 0.00827 0.00952 0.00588 0.27034 0.48721 0.08475 -0.01129 0.00818 0.00967 0.00580 0.27078 0.48812 0.09301 -0.00466 0.00631 0.00504 0.01210 1.10434 0.88492 0.20482 0.20733 0.22568 0.73157 0.48262 0.48913 0.53098 0.50204 0.34006 0.35185 0.38313 0.08866 0.00738 0.02942 -0.04117 0.00417 0.00990 0.00681 0.00554 0.00834 0.27120 0.49387 0.11030 -0.00685 0.01027 0.00521 0.00823 0.27031 0.48612 0.08804 0.00776 0.00717 0.00934 0.00702 0.27028 0.48849 0.08937 -0.01584 0.00655 0.00986 0.00691 1.09578 0.89548 0.22316 0.31580 0.21114 0.91625 0.52639 0.69021 0.49815 0.77672 0.13885 0.36666 0.38653 -0.06152 0.02563 -0.02397 -0.02053 0.00538 0.01062 0.00566 0.01269 0.01411 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C H H H B N C C H H H H C H H H C H H H N -1.478897 0.277384 0.419714 -0.492405 -0.444334 0.397245 0.209825 0.256513 0.218993 -0.284162 0.217029 0.949313 -0.679418 0.282676 0.294122 0.306562 -0.127173 -0.523645 0.116317 0.145334 0.129295 -0.557526 0.107775 0.124240 0.144396 -0.009173 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 13 18 22 26 C C C C C C B N C C C C N -1.478897 0.277384 0.629538 -0.235892 -0.225341 0.397245 -0.411335 0.523592 1.243435 -0.396742 -0.132699 -0.181115 -0.009173 0.00000 226.173 5.869 187.244 -6.125 -27.094 117.761 208.394 13.952 191.086 -8.723 -24.594 117.520 -3.8237 -0.0004 -0.0001 0.0003 5.3447 10.8044 45.0799 93.0877 154.7522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0069 93.0842 154.7505 171.6510 183.5915 211.6600 225.7833 241.8151 296.3097 346.1763 414.8967 437.2093 469.4818 476.2448 540.0897 572.2033 577.1356 670.9105 697.7587 750.1468 766.5405 780.6700 790.8105 815.3578 823.2581 867.2858 896.1737 915.0985 941.4119 969.6945 996.2052 1005.9374 1019.3222 1028.7058 1054.0388 1074.8959 1097.9570 1105.8130 1181.2008 1207.9567 1218.9029 1257.0761 1268.3078 1307.0576 1317.9716 1325.7330 1342.8714 1422.2076 1445.5440 1453.5184 1468.2128 1476.9142 1481.7050 1485.4288 1497.6937 1580.5578 1634.7758 1641.9237 1669.9376 2158.1526 2986.2506 2991.3296 3044.4898 3049.8820 3067.0309 3070.8599 3188.4094 3201.2224 3214.7697 3218.3008 3240.7958 3324.8638 2.8761 3.3960 3.3663 3.7477 3.7803 1.1291 1.0429 2.3893 3.5670 2.7434 3.2304 4.2430 3.6891 3.4945 7.2663 4.4482 3.3366 5.0267 5.1129 1.2750 2.1439 1.9206 1.6446 1.7514 4.6871 3.4816 1.3176 1.5174 1.5916 1.7048 1.2289 3.0173 1.3901 1.3571 2.5151 2.2668 1.9393 1.8150 1.3328 1.4621 1.5989 2.5003 1.8604 1.2680 1.3197 2.3579 2.4300 2.5168 1.9033 5.3524 1.0546 1.0605 1.0559 1.0585 2.1602 2.8270 6.3814 4.4814 5.3012 1.0770 1.0373 1.0388 1.0984 1.0962 1.0991 1.0986 1.0881 1.0912 1.0921 1.0974 1.0964 1.0852 0.0034 0.0173 0.0475 0.0651 0.0751 0.0298 0.0313 0.0823 0.1845 0.1937 0.3276 0.4779 0.4791 0.4670 1.2488 0.8581 0.6548 1.3331 1.4667 0.4227 0.7422 0.6896 0.6060 0.6860 1.8717 1.5430 0.6235 0.7487 0.8311 0.9445 0.7185 1.7989 0.8510 0.8461 1.6463 1.5431 1.3774 1.3077 1.0957 1.2569 1.3996 2.3279 1.7632 1.2763 1.3506 2.4417 2.5818 2.9994 2.3433 6.6626 1.3394 1.3629 1.3658 1.3761 2.8550 4.1610 10.0481 7.1181 8.7102 2.9555 5.4499 5.4767 5.9987 6.0077 6.0915 6.1039 6.5171 6.5884 6.6496 6.6971 6.7843 7.0684 0.5326 1.0284 4.2404 2.2136 0.5357 2.6574 0.2513 5.0351 2.0042 7.5649 8.0310 0.4567 4.1701 2.6153 6.7869 5.6562 3.3545 2.9999 0.3966 5.6846 1.9392 18.7396 6.7763 9.6456 11.4583 5.5167 77.8501 2.3583 0.7986 1.9165 31.8260 19.7940 0.9904 2.1607 0.5057 3.7744 31.6968 33.2726 7.3742 168.7404 56.3051 11.5678 2.9952 31.5810 22.4907 17.5929 0.6280 66.3804 67.7978 113.3082 0.3913 0.9593 5.6612 1.0326 98.2768 51.3332 63.3402 1.9608 13.3252 396.8974 81.5507 57.3583 80.2889 84.5432 43.5071 114.7532 4.6802 12.5829 0.7685 9.8327 2.0530 537.9254 -0.02 -0.01 0.02 -0.01 -0.01 0.06 0.00 0.00 0.10 0.01 0.01 0.09 0.01 0.00 0.03 -0.01 -0.00 -0.01 0.00 0.00 0.14 0.02 0.01 0.12 0.01 0.00 0.01 -0.00 0.00 0.07 -0.03 -0.01 -0.00 -0.01 -0.01 -0.07 -0.03 -0.01 -0.10 -0.03 -0.02 -0.15 -0.01 -0.01 -0.10 -0.02 0.00 0.03 -0.07 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