Gaussian 16 GINC-IRENE3548 ZOUBRITL H_Me-DZ ES64L-G16RevC.01 24-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) 120.9033 0 1 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s13;s12;s17;s17;s17;s11;s11;/rC:-.665,.9143,.7601;.7114,1.0715,.8679;1.3827,2.2093,.3986;.5968,3.2722,-.1195;-.7915,3.1093,-.2325;-1.4081,1.9387,.1903;-1.1464,.008,1.1089;1.2955,.2611,1.2933;-1.4054,3.9072,-.63;-2.4847,1.8435,.0935;1.2108,4.4629,-.5174;2.9412,2.0953,.2802;3.7368,2.677,-.9523;3.1145,3.0973,-1.7438;4.4205,3.4645,-.6081;4.3841,1.8967,-1.3712;3.7609,1.2552,1.3389;3.9098,.2446,.9318;4.7671,1.6622,1.4841;3.2794,1.1435,2.3137;1.851,4.9119,.1059;.6857,5.1191,-1.0593; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_Me.log NProcShared=64 Mem=60GB Chk=H_Me-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 H_Me-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 21 22 13 17 14 15 16 18 19 20 1.3895 1.388 1.0838 1.402 1.0858 1.4198 1.5672 1.4023 1.3975 1.389 1.0824 1.0851 1.0 1.0 1.5781 1.5806 1.091 1.0982 1.097 1.0997 1.095 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 21 3 3 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 21 22 22 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 118.5981 120.6403 120.7607 122.6977 118.6095 118.6364 117.6871 116.2628 125.2655 119.369 119.9002 120.7297 120.8553 120.364 118.7636 120.6166 120.2007 119.164 119.104 118.8574 112.2859 122.2444 120.2519 117.2301 114.9063 109.4793 109.4833 107.83 109.4788 105.2077 108.1029 111.5803 115.0387 105.4429 107.2069 108.9364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 3 3 3 17 17 17 3 3 3 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 17 13 17 6 9 6 9 21 22 21 22 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -1.425 -178.6535 178.2398 1.0114 -1.5668 -179.9803 178.7688 0.3553 4.4882 -165.9096 -178.2841 11.3181 -4.5987 175.7614 164.8446 -14.7954 138.256 -35.5684 -31.3214 154.8541 1.8359 -179.6872 -178.5272 -0.0504 -49.8817 166.7647 130.4833 -12.8703 1.3331 179.7629 -177.1677 1.2621 -4.2085 117.2797 -127.8678 169.7927 -68.7191 46.1334 95.0933 -149.4033 -24.6569 -79.0336 36.4698 161.2162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00221 0.00891 0.01274 0.01410 0.01630 0.01708 0.02129 0.02156 0.02164 0.02227 0.02232 0.02244 0.02265 0.02957 0.05428 0.06402 0.07006 0.07311 0.14180 0.15317 0.15866 0.15994 0.16000 0.16001 0.16005 0.16023 0.16141 0.16224 0.16353 0.16801 0.22017 0.22600 0.23725 0.24805 0.24881 0.25183 0.25334 0.25580 0.28875 0.33687 0.33889 0.33971 0.34238 0.34501 0.34561 0.35385 0.35428 0.35542 0.35723 0.37461 0.41117 0.43275 0.45250 0.46337 0.46666 0.47319 0.47584 0.49908 0.52650 -1.99208686e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.61922 2.63679 2.04997 2.66563 2.05287 2.68703 2.95551 2.65813 2.61905 2.61569 2.05449 2.05281 1.90210 1.90587 2.99611 2.99533 2.06618 2.08317 2.07033 2.07959 2.07028 2.06694 2.06896 2.10727 2.10695 2.15418 2.06502 2.06373 2.03574 2.05291 2.19192 2.09414 2.13246 2.05641 2.11166 2.07884 2.09269 2.10118 2.09891 2.08305 2.03999 2.01343 1.96615 2.15583 2.10075 2.02550 2.00825 1.89836 1.93792 1.87094 1.90442 1.83472 1.88565 1.94549 2.01440 1.84465 1.86827 1.89621 -0.02172 -3.13862 3.12328 0.00638 -0.00344 -3.13554 3.13475 0.00264 0.03592 -3.03251 -3.13035 0.08441 -0.02574 3.13678 3.03613 -0.08454 2.73094 -0.35796 -0.33022 2.86406 0.00283 -3.13825 3.12439 -0.01668 -0.45407 -2.82600 2.70802 0.33609 0.01247 -3.13852 -3.12964 0.00255 -0.42909 1.66952 -2.60294 2.66190 -1.52267 0.48805 1.60199 -2.66180 -0.48787 -1.49072 0.52869 2.70262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00006 0.00010 0.00000 0.00008 -0.00001 -0.00007 0.00010 0.00009 -0.00015 0.00007 -0.00007 -0.00004 0.00006 -0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00000 0.00003 0.00003 0.00006 0.00003 -0.00012 0.00005 -0.00010 -0.00005 -0.00009 0.00012 0.00008 -0.00002 -0.00009 -0.00019 -0.00027 0.00004 0.00001 0.00008 0.00005 0.00023 0.00002 0.00019 -0.00002 -0.00001 -0.00005 0.00002 -0.00002 -0.00009 0.00013 0.00004 -0.00002 0.00020 0.00012 0.00047 0.00045 0.00041 0.00040 0.00038 0.00033 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00005 0.00001 0.00006 -0.00003 0.00009 -0.00006 -0.00005 0.00001 0.00008 -0.00008 0.00001 0.00002 -0.00000 -0.00003 0.00006 -0.00000 0.00001 -0.00003 0.00001 0.00006 0.00004 0.00009 0.00004 -0.00002 0.00001 -0.00005 -0.00007 0.00007 -0.00012 0.00002 0.00008 -0.00003 -0.00007 -0.00018 -0.00011 -0.00005 0.00004 0.00011 -0.00004 0.00001 0.00007 0.00012 0.00036 0.00020 0.00025 0.00009 -0.00002 0.00003 -0.00007 -0.00002 0.00000 -0.00012 -0.00004 -0.00005 -0.00017 -0.00009 0.00003 0.00000 -0.00002 0.00009 0.00006 0.00004 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00005 0.00003 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00003 0.00002 0.00004 -0.00006 -0.00003 0.00004 -0.00001 -0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00012 0.00011 0.00006 0.00005 0.00007 -0.00012 0.00005 0.00010 -0.00007 -0.00000 -0.00006 -0.00002 0.00006 -0.00009 0.00004 -0.00002 0.00003 -0.00002 0.00001 0.00004 0.00000 0.00003 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00005 -0.00007 -0.00008 0.00004 -0.00012 0.00006 -0.00010 -0.00013 -0.00014 -0.00015 -0.00016 -0.00000 0.00002 0.00015 0.00018 0.00060 0.00022 0.00044 0.00006 -0.00003 -0.00001 -0.00006 -0.00003 -0.00009 0.00001 0.00001 -0.00007 0.00003 0.00002 0.00050 0.00045 0.00039 0.00048 0.00044 0.00038 2.61921 2.63679 2.04996 2.66564 2.05287 2.68704 2.95546 2.65816 2.61898 2.61568 2.05448 2.05282 1.90209 1.90585 2.99615 2.99535 2.06618 2.08317 2.07034 2.07958 2.07029 2.06694 2.06894 2.10729 2.10695 2.15418 2.06504 2.06371 2.03576 2.05295 2.19186 2.09411 2.13250 2.05640 2.11166 2.07887 2.09265 2.10121 2.09890 2.08304 2.04011 2.01354 1.96621 2.15588 2.10082 2.02538 2.00830 1.89846 1.93785 1.87094 1.90436 1.83470 1.88571 1.94540 2.01445 1.84463 1.86830 1.89619 -0.02172 -3.13859 3.12328 0.00641 -0.00341 -3.13553 3.13478 0.00265 0.03588 -3.03256 -3.13042 0.08432 -0.02571 3.13665 3.03618 -0.08464 2.73081 -0.35810 -0.33037 2.86390 0.00283 -3.13823 3.12455 -0.01651 -0.45347 -2.82578 2.70846 0.33616 0.01244 -3.13853 -3.12969 0.00252 -0.42918 1.66953 -2.60294 2.66183 -1.52265 0.48807 1.60248 -2.66134 -0.48748 -1.49023 0.52913 2.70299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001084 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.872757e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 21 22 13 17 14 15 16 18 19 20 1.386 1.3953 1.0848 1.4106 1.0863 1.4219 1.564 1.4066 1.3859 1.3842 1.0872 1.0863 1.0065 1.0085 1.5855 1.5851 1.0934 1.1024 1.0956 1.1005 1.0955 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 21 3 3 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 21 22 22 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 118.5428 120.7377 120.7192 123.4252 118.317 118.2432 116.6395 117.6233 125.5878 119.9853 122.1807 117.8236 120.9894 119.1085 119.9021 120.3889 120.2588 119.35 116.8828 115.361 112.6521 123.5197 120.3639 116.0528 115.0642 108.7682 111.0348 107.1971 109.115 105.1218 108.0398 111.4681 115.4168 105.6906 107.0441 108.6447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 3 3 3 17 17 17 3 3 3 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 17 13 17 6 9 6 9 21 22 21 22 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -1.2446 -179.8298 178.9506 0.3654 -0.1969 -179.6534 179.6079 0.1515 2.058 -173.7501 -179.3558 4.8361 -1.475 179.7241 173.9572 -4.8438 156.4715 -20.5096 -18.9202 164.0987 0.1621 -179.8084 179.0146 -0.9559 -26.0163 -161.9178 155.1581 19.2565 0.7147 -179.8239 -179.315 0.1463 -24.585 95.6565 -149.1377 152.5157 -87.2428 27.963 91.787 -152.5097 -27.9528 -85.4117 30.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on 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1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ 1.99651 0.67148 0.75071 0.70481 0.62248 0.48450 0.18842 0.27849 0.40783 0.00323 0.00647 0.00427 0.00939 0.01072 1.99658 0.68227 0.76125 0.70194 0.57507 0.52403 0.21963 0.29071 0.38244 0.00335 0.00811 0.00449 0.00962 0.01172 1.99691 0.66380 0.78015 0.68835 0.61548 0.53356 0.10662 0.19581 0.36621 0.00377 0.00488 0.00489 0.00687 0.00893 1.99654 0.69018 0.76923 0.68400 0.56342 0.40964 0.17137 0.16726 0.30121 0.00854 0.01026 0.01050 0.01660 0.01467 1.99648 0.67152 0.73406 0.71468 0.63486 0.47457 0.18689 0.28241 0.42548 0.00335 0.00550 0.00436 0.00950 0.00980 1.99654 0.68269 0.74750 0.71411 0.58747 0.50490 0.27630 0.22399 0.36071 0.00596 0.00390 0.00624 0.01221 0.00824 0.53262 0.33525 0.00294 0.00563 0.00360 0.53385 0.34137 0.00377 0.00508 0.00335 0.53176 0.34007 0.00354 0.00502 0.00366 0.53356 0.32520 0.00754 0.00205 0.00237 1.99668 0.75442 0.79804 0.79110 0.96080 0.82207 0.40423 0.39453 0.71012 0.00377 0.00418 0.00418 0.00470 0.00909 1.99611 0.55114 0.63827 0.34062 0.41256 0.34557 0.12681 0.11811 0.12057 0.00852 0.01312 0.00717 0.01252 0.01025 1.99665 0.64118 0.71319 0.69717 0.71303 0.64545 0.37785 0.37522 0.36028 0.00392 0.00499 0.00495 0.00324 0.00484 0.51805 0.33284 0.00377 0.00277 0.00556 0.51396 0.34850 0.00337 0.00554 0.00359 0.51924 0.34421 0.00553 0.00378 0.00269 1.99662 0.64270 0.70758 0.70875 0.70774 0.63722 0.36547 0.38236 0.35173 0.00446 0.00430 0.00515 0.00545 0.00258 0.51326 0.33867 0.00285 0.00599 0.00364 0.51968 0.34903 0.00617 0.00325 0.00260 0.52156 0.34689 0.00348 0.00277 0.00574 0.51051 0.18204 0.01230 0.00462 0.00768 0.51284 0.17717 0.00709 0.00911 0.00772 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 C C C C C C H H H H N B C H H H C H H H H H -0.139294 -0.171229 0.023762 0.186593 -0.153465 -0.130754 0.119961 0.112583 0.115957 0.129282 -0.657900 0.298649 -0.541963 0.137021 0.125039 0.124554 -0.522129 0.135592 0.119270 0.119556 0.282855 0.286063 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.393457 -0.377463 -0.372945 -0.322668 -0.274277 0.031254 0.087287 0.127928 0.168832 0.187071 1.272522 1.259363 1.389500 1.096752 1.376419 1.097579 1.395146 1.206173 1.035901 1.021791 3.889039238352D+02 -0.1454 1.8107 0.1548 1.8231 -56.4907 -43.2416 -64.3379 1.5547 0.8549 -1.7192 -1.8006 11.4485 -9.6479 1.5547 0.8549 -1.7192 -230.2161 -303.5671 -31.8018 -60.6392 -123.9320 -9.8714 -80.5649 -150.1392 -21.2351 7.3038 -1931.4143 -1789.3350 -301.1231 -496.0156 -32.4433 -412.0635 -1.2297 -26.7188 74.1088 -663.5491 -392.1417 -487.0044 36.0849 17.6483 -183.5621 0 -391.5906752 6.497E-9 6.57E-6 -1.3387194,8.5116613,-7.1729419,1.1558728,0.6356271,-1.2781806 C01 [X(C8H12B1N1)] -0.0572126 0.7123662 0.0608932 -0.000002382 -0.000002858 0.000000784 -0.000002631 0.000000941 0.000002671 0.000002050 -0.000008528 0.000012560 0.000017954 0.000010510 -0.000018975 -0.000003010 0.000006072 -0.000004646 0.000005989 -0.000002890 0.000004506 0.000000697 0.000001336 0.000002254 0.000002264 0.000002787 -0.000001667 -0.000004512 -0.000010425 -0.000000093 -0.000000833 -0.000001650 0.000001284 -0.000018588 -0.000004935 0.000014230 -0.000022748 -0.000001566 -0.000002322 0.000003589 -0.000004175 0.000007219 0.000002321 0.000002120 -0.000001771 0.000000768 0.000004794 -0.000007880 0.000000054 -0.000000049 -0.000001360 0.000006212 0.000000433 -0.000004485 0.000002969 0.000002729 0.000002663 -0.000000489 0.000005190 -0.000001364 0.000003760 0.000001078 0.000002457 0.000000931 0.000001543 -0.000006916 0.000005636 -0.000002456 0.000000851 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s13;s12;s17;s17;s17;s11;s11;/rC:-.695,.9693,.8936;.6867,1.078,.8941;1.3811,2.1618,.3171;.5887,3.1988,-.2473;-.8141,3.0953,-.2391;-1.4442,1.9948,.3158;-1.1836,.1075,1.3357;1.2665,.2762,1.3425;-1.406,3.895,-.6774;-2.5291,1.941,.3051;1.1512,4.319,-.8385;2.9418,2.0761,.2615;3.8263,2.8812,-.7793;3.3128,3.1646,-1.7021;4.1766,3.8113,-.3024;4.7379,2.3283,-1.0313;3.7254,1.0959,1.2297;3.8549,.1347,.7097;4.7379,1.4602,1.4355;3.2308,.8814,2.1814;2.0687,4.5876,-.5236;.5316,5.1073,-.9471; Gaussian 16 GINC-IRENE3548 ZOUBRITL H_Me-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 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s13;s12;s17;s17;s17;s11;s11;/rC:-.695,.9693,.8936;.6867,1.078,.8941;1.3811,2.1618,.3171;.5887,3.1988,-.2473;-.8141,3.0953,-.2391;-1.4442,1.9948,.3158;-1.1836,.1075,1.3357;1.2665,.2762,1.3425;-1.406,3.895,-.6774;-2.5291,1.941,.3051;1.1512,4.319,-.8385;2.9418,2.0761,.2615;3.8263,2.8812,-.7793;3.3128,3.1646,-1.7021;4.1766,3.8113,-.3024;4.7379,2.3283,-1.0313;3.7254,1.0959,1.2297;3.8549,.1347,.7097;4.7379,1.4602,1.4355;3.2308,.8814,2.1814;2.0687,4.5876,-.5236;.5316,5.1073,-.9471; H_Me-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 21 22 13 17 14 15 16 18 19 20 1.386 1.3953 1.0848 1.4106 1.0863 1.4219 1.564 1.4066 1.3859 1.3842 1.0872 1.0863 1.0065 1.0085 1.5855 1.5851 1.0934 1.1024 1.0956 1.1005 1.0955 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 21 3 3 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 21 22 22 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 118.5428 120.7377 120.7192 123.4252 118.317 118.2432 116.6395 117.6233 125.5878 119.9853 122.1807 117.8236 120.9894 119.1085 119.9021 120.3889 120.2588 119.35 116.8828 115.361 112.6521 123.5197 120.3639 116.0528 115.0642 108.7682 111.0348 107.1971 109.115 105.1218 108.0398 111.4681 115.4168 105.6906 107.0441 108.6447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 3 3 3 17 17 17 3 3 3 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 17 13 17 6 9 6 9 21 22 21 22 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -1.2446 -179.8298 178.9506 0.3654 -0.1969 -179.6534 179.6079 0.1515 2.058 -173.7501 -179.3558 4.8361 -1.475 179.7241 173.9572 -4.8438 156.4715 -20.5096 -18.9202 164.0987 0.1621 -179.8084 179.0146 -0.9559 -26.0163 -161.9178 155.1581 19.2565 0.7147 -179.8239 -179.315 0.1463 -24.585 95.6565 -149.1377 152.5157 -87.2428 27.963 91.787 -152.5097 -27.9528 -85.4117 30.2916 154.8486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00191 0.00729 0.00907 0.01204 0.01328 0.01577 0.01727 0.01803 0.02158 0.02205 0.02467 0.02774 0.02981 0.03238 0.04105 0.04305 0.05344 0.05424 0.09825 0.10539 0.10991 0.11061 0.11190 0.11456 0.11603 0.12115 0.12438 0.12734 0.13112 0.14983 0.15806 0.16847 0.18876 0.19274 0.20020 0.21380 0.23455 0.26145 0.28420 0.29254 0.32924 0.33384 0.34241 0.34366 0.34768 0.34922 0.35506 0.36231 0.36514 0.36850 0.37125 0.41070 0.45569 0.47599 0.48403 0.48765 0.49436 0.52479 0.54052 Angle between quadratic step and forces= 77.78 degrees. 1 2 0.00056291 0.00000035 0.00000034 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.61922 2.63679 2.04997 2.66563 2.05287 2.68703 2.95551 2.65813 2.61905 2.61569 2.05449 2.05281 1.90210 1.90587 2.99611 2.99533 2.06618 2.08317 2.07033 2.07959 2.07028 2.06694 2.06896 2.10727 2.10695 2.15418 2.06502 2.06373 2.03574 2.05291 2.19192 2.09414 2.13246 2.05641 2.11166 2.07884 2.09269 2.10118 2.09891 2.08305 2.03999 2.01343 1.96615 2.15583 2.10075 2.02550 2.00825 1.89836 1.93792 1.87094 1.90442 1.83472 1.88565 1.94549 2.01440 1.84465 1.86827 1.89621 -0.02172 -3.13862 3.12328 0.00638 -0.00344 -3.13554 3.13475 0.00264 0.03592 -3.03251 -3.13035 0.08441 -0.02574 3.13678 3.03613 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-391.590675155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=474374180. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.56D-15 1.45D-09 XBig12= 6.61D+01 3.84D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.56D-15 1.45D-09 XBig12= 4.64D+00 4.99D-01. 66 vectors produced by pass 2 Test12= 8.56D-15 1.45D-09 XBig12= 8.05D-02 5.30D-02. 66 vectors produced by pass 3 Test12= 8.56D-15 1.45D-09 XBig12= 7.33D-04 3.99D-03. 66 vectors produced by pass 4 Test12= 8.56D-15 1.45D-09 XBig12= 3.24D-06 2.20D-04. 66 vectors produced by pass 5 Test12= 8.56D-15 1.45D-09 XBig12= 1.26D-08 1.14D-05. 48 vectors produced by pass 6 Test12= 8.56D-15 1.45D-09 XBig12= 5.39D-11 6.63D-07. 7 vectors produced by pass 7 Test12= 8.56D-15 1.45D-09 XBig12= 2.19D-13 4.81D-08. 2 vectors produced by pass 8 Test12= 8.56D-15 1.45D-09 XBig12= 8.19D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 453 with 69 vectors. Isotropic polarizability for W= 0.000000 115.12 Bohr**3. 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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 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ 1.99651 0.67148 0.75071 0.70481 0.62248 0.48450 0.18842 0.27849 0.40783 0.00323 0.00647 0.00427 0.00939 0.01072 1.99658 0.68227 0.76125 0.70194 0.57507 0.52403 0.21963 0.29071 0.38244 0.00335 0.00811 0.00449 0.00962 0.01172 1.99691 0.66380 0.78015 0.68835 0.61548 0.53356 0.10662 0.19581 0.36621 0.00377 0.00488 0.00489 0.00687 0.00893 1.99654 0.69018 0.76923 0.68400 0.56342 0.40964 0.17137 0.16726 0.30121 0.00854 0.01026 0.01050 0.01660 0.01467 1.99648 0.67152 0.73406 0.71468 0.63486 0.47457 0.18689 0.28241 0.42548 0.00335 0.00550 0.00436 0.00950 0.00980 1.99654 0.68269 0.74750 0.71411 0.58747 0.50491 0.27630 0.22399 0.36071 0.00596 0.00390 0.00624 0.01221 0.00824 0.53262 0.33525 0.00294 0.00563 0.00360 0.53385 0.34137 0.00377 0.00508 0.00335 0.53176 0.34007 0.00354 0.00502 0.00366 0.53356 0.32520 0.00754 0.00205 0.00237 1.99668 0.75442 0.79804 0.79110 0.96080 0.82207 0.40423 0.39453 0.71012 0.00377 0.00418 0.00418 0.00470 0.00909 1.99611 0.55114 0.63827 0.34062 0.41256 0.34557 0.12681 0.11811 0.12057 0.00852 0.01312 0.00717 0.01252 0.01025 1.99665 0.64118 0.71319 0.69717 0.71303 0.64545 0.37785 0.37522 0.36028 0.00392 0.00499 0.00495 0.00324 0.00484 0.51805 0.33284 0.00377 0.00277 0.00556 0.51396 0.34850 0.00337 0.00554 0.00359 0.51924 0.34421 0.00553 0.00378 0.00269 1.99662 0.64270 0.70758 0.70875 0.70774 0.63722 0.36547 0.38236 0.35173 0.00446 0.00430 0.00515 0.00545 0.00258 0.51326 0.33867 0.00285 0.00599 0.00364 0.51968 0.34903 0.00617 0.00325 0.00260 0.52156 0.34689 0.00348 0.00277 0.00574 0.51051 0.18204 0.01230 0.00462 0.00768 0.51284 0.17717 0.00709 0.00911 0.00772 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 C C C C C C H H H H N B C H H H C H H H H H -0.139294 -0.171229 0.023762 0.186593 -0.153466 -0.130754 0.119960 0.112583 0.115957 0.129282 -0.657900 0.298649 -0.541962 0.137021 0.125039 0.124554 -0.522129 0.135592 0.119270 0.119556 0.282855 0.286063 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 C C C C C C N B C C -0.019333 -0.058646 0.023762 0.186593 -0.037509 -0.001472 -0.088983 0.298649 -0.155348 -0.147712 0.00000 155.229 2.261 115.952 -0.987 -32.861 74.178 138.012 3.739 117.300 -0.639 -29.327 78.535 -11.0813 -0.0004 0.0005 0.0007 7.1634 11.4096 63.5376 96.1069 107.8560 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 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 63.4789 96.0621 107.8487 206.3019 208.5308 237.1120 307.7086 336.1774 373.9805 393.7571 433.1801 482.1218 499.2515 523.8664 555.5605 584.6107 669.4780 710.5611 760.8013 782.2888 832.3005 852.0101 873.7335 878.9705 934.5888 986.0872 1007.5751 1037.2936 1077.4175 1088.7607 1131.1673 1187.3376 1198.5098 1260.5857 1296.9578 1348.3252 1352.3954 1357.0247 1371.8113 1468.4898 1477.9014 1490.8864 1496.7344 1502.6639 1543.1651 1646.2877 1672.2432 1693.9829 3022.5020 3037.1127 3102.3827 3110.3634 3148.8892 3153.1745 3196.5063 3209.8748 3217.2198 3235.6533 3639.6337 3754.8102 2.8749 1.1865 2.5537 1.5866 2.2274 2.3240 2.3989 3.3105 2.0097 1.1521 2.8987 2.3553 2.8353 1.5795 3.4640 3.7220 2.6453 1.5994 2.2486 1.6189 2.3998 1.3566 2.5231 1.6166 2.2054 1.3771 1.2917 3.2518 1.6387 2.2120 2.2337 1.4065 1.1116 2.9324 2.1409 1.4062 1.6002 1.5535 4.8828 1.0519 1.0538 1.0811 1.0811 2.5424 2.4345 5.5216 1.3348 3.6957 1.0493 1.0444 1.0845 1.0899 1.1020 1.1018 1.0872 1.0875 1.0937 1.0982 1.0490 1.0985 0.0068 0.0065 0.0175 0.0398 0.0571 0.0770 0.1338 0.2204 0.1656 0.1052 0.3205 0.3226 0.4164 0.2554 0.6299 0.7495 0.6986 0.4758 0.7669 0.5837 0.9795 0.5802 1.1349 0.7359 1.1350 0.7890 0.7726 2.0615 1.1208 1.5449 1.6839 1.1682 0.9408 2.7455 2.1218 1.5062 1.7244 1.6856 5.4139 1.3365 1.3561 1.4158 1.4269 3.3824 3.4157 8.8171 2.1992 6.2483 5.6479 5.6761 6.1499 6.2123 6.4378 6.4545 6.5448 6.6015 6.6697 6.7742 8.1876 9.1248 0.9105 1.0867 1.7640 0.2174 4.0683 1.7903 3.0138 2.4898 4.7435 29.7492 2.8461 53.9213 21.6760 250.9805 33.4025 23.5067 16.3404 7.7199 8.0581 63.3924 2.5733 0.7790 7.6632 3.5246 28.1577 1.6192 0.2584 26.2751 11.7771 21.7185 36.6792 6.2690 30.6407 284.4308 4.4352 121.8927 11.5006 120.9130 3.8156 1.3586 0.3297 5.7875 7.5552 113.4267 77.0309 53.3278 74.4551 214.8999 7.0759 3.5004 26.8391 25.6508 29.8238 19.6415 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0.02 -0.02 -0.02 -0.11 -0.17 0.01 -0.02 0.06 -0.03 0.10 0.14 0.01 -0.03 -0.08 0.06 -0.02 -0.02 0.18 -0.33 -0.19 -0.31 0.18 -0.14 0.28 0.20 0.28 -0.09 -0.01 0.03 -0.03 -0.03 0.08 -0.12 -0.01 0.13 -0.20 0.03 -0.02 0.00 0.00 0.13 -0.01 0.13 0.33 -0.08 0.02 -0.03 -0.07 0.02 0.02 -0.02 0.00 0.01 -0.06 0.00 0.02 -0.07 0.01 0.01 -0.09 0.00 -0.04 -0.07 0.01 -0.04 -0.09 0.03 0.05 -0.04 0.02 0.00 -0.09 -0.02 -0.08 -0.09 0.00 0.03 0.02 -0.01 -0.00 0.18 -0.09 0.05 0.40 -0.22 -0.12 0.04 -0.02 0.01 0.26 -0.09 0.33 0.19 0.05 -0.06 0.06 0.02 -0.03 0.24 0.07 -0.34 0.41 0.11 0.07 0.01 -0.11 -0.17 -0.04 0.06 0.13 -0.01 -0.04 -0.00 -0.01 0.01 0.09 -0.05 0.00 0.04 -0.04 -0.02 0.07 -0.04 0.02 0.06 -0.02 -0.06 -0.03 -0.01 -0.06 -0.05 -0.01 0.02 0.12 -0.04 0.02 0.08 -0.01 -0.12 -0.11 0.18 -0.15 0.06 -0.05 0.13 -0.12 0.15 0.05 -0.06 0.36 0.01 -0.19 0.15 0.06 -0.09 0.15 -0.06 0.18 -0.17 0.11 -0.10 -0.17 0.13 -0.15 -0.18 0.04 0.02 -0.28 0.09 -0.17 0.14 -0.22 0.22 0.30 -0.09 -0.23 -0.00 -0.00 0.01 0.00 -0.06 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0.000002119 -0.000001769 0.000000773 0.000004804 -0.000007876 0.000000046 -0.000000043 -0.000001358 0.000006220 0.000000432 -0.000004487 0.000002963 0.000002737 0.000002666 -0.000000488 0.000005186 -0.000001363 0.000003762 0.000001079 0.000002461 0.000000951 0.000001547 -0.000006916 0.000005627 -0.000002441 0.000000845 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s13;s12;s17;s17;s17;s11;s11;/rC:-.695,.9693,.8936;.6867,1.078,.8941;1.3811,2.1618,.3171;.5887,3.1988,-.2473;-.8141,3.0953,-.2391;-1.4442,1.9948,.3158;-1.1836,.1075,1.3357;1.2665,.2762,1.3425;-1.406,3.895,-.6774;-2.5291,1.941,.3051;1.1512,4.319,-.8385;2.9418,2.0761,.2615;3.8263,2.8812,-.7793;3.3128,3.1646,-1.7021;4.1766,3.8113,-.3024;4.7379,2.3283,-1.0313;3.7254,1.0959,1.2297;3.8549,.1347,.7097;4.7379,1.4602,1.4355;3.2308,.8814,2.1814;2.0687,4.5876,-.5236;.5316,5.1073,-.9471; Gaussian 16 GINC-IRENE3548 ZOUBRITL H_Me ES64L-G16RevC.01 24-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 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s13;s12;s17;s17;s17;s11;s11;/rC:-.695,.9693,.8936;.6867,1.078,.8941;1.3811,2.1618,.3171;.5887,3.1988,-.2473;-.8141,3.0953,-.2391;-1.4442,1.9948,.3158;-1.1836,.1075,1.3357;1.2665,.2762,1.3425;-1.406,3.895,-.6774;-2.5291,1.941,.3051;1.1512,4.319,-.8385;2.9418,2.0761,.2615;3.8263,2.8812,-.7793;3.3128,3.1646,-1.7021;4.1766,3.8113,-.3024;4.7379,2.3283,-1.0313;3.7254,1.0959,1.2297;3.8549,.1347,.7097;4.7379,1.4602,1.4355;3.2308,.8814,2.1814;2.0687,4.5876,-.5236;.5316,5.1073,-.9471; NProcShared=64 Mem=60GB OldChk=H_Me-DZ.chk Chk=H_Me.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 H_Me Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "H_Me.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00207 0.00730 0.00928 0.01213 0.01322 0.01582 0.01732 0.01803 0.02161 0.02204 0.02467 0.02774 0.02983 0.03251 0.04092 0.04334 0.05346 0.05466 0.09866 0.10539 0.11041 0.11091 0.11189 0.11466 0.11610 0.12115 0.12436 0.12733 0.13102 0.14976 0.15799 0.16793 0.18862 0.19260 0.20022 0.21388 0.23460 0.26007 0.28488 0.29256 0.32918 0.33384 0.34242 0.34349 0.34757 0.34902 0.35420 0.36204 0.36513 0.36849 0.37159 0.41075 0.45514 0.47411 0.48394 0.48801 0.49382 0.51957 0.54455 -8.79118083e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.61553 2.63347 2.04758 2.66288 2.05008 2.68181 2.95767 2.65455 2.61893 2.61109 2.05205 2.05030 1.90011 1.90374 2.98866 2.98682 2.06445 2.08225 2.06851 2.07904 2.06894 2.06468 2.06968 2.10675 2.10675 2.15323 2.06450 2.06524 2.03624 2.05105 2.19336 2.09388 2.13454 2.05459 2.11251 2.07892 2.09176 2.10033 2.09899 2.08384 2.04942 2.01925 1.97167 2.15484 2.09973 2.02761 2.00997 1.89583 1.93895 1.87079 1.90405 1.83483 1.88239 1.94471 2.01736 1.84269 1.86942 1.89766 -0.02285 3.14136 3.12288 0.00390 -0.00198 -3.13561 3.13548 0.00185 0.03586 -3.03363 -3.12835 0.08534 -0.02481 3.13742 3.03806 -0.08290 2.71839 -0.37327 -0.34388 2.84765 0.00218 -3.13806 3.12407 -0.01618 -0.42461 -2.82479 2.73718 0.33700 0.01189 -3.13760 -3.13106 0.00263 -0.44145 1.65623 -2.61702 2.65211 -1.53340 0.47653 1.62393 -2.64457 -0.46691 -1.47125 0.54344 2.72110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00004 -0.00002 -0.00004 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00025 -0.00022 -0.00022 -0.00025 -0.00022 -0.00022 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -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 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00006 0.00005 0.00004 0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00007 0.00003 0.00006 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00025 -0.00022 -0.00022 -0.00026 -0.00023 -0.00023 2.61553 2.63347 2.04758 2.66289 2.05008 2.68181 2.95767 2.65455 2.61893 2.61109 2.05205 2.05031 1.90011 1.90374 2.98866 2.98682 2.06445 2.08225 2.06851 2.07904 2.06894 2.06469 2.06968 2.10675 2.10675 2.15323 2.06450 2.06524 2.03624 2.05105 2.19336 2.09388 2.13454 2.05459 2.11251 2.07891 2.09176 2.10033 2.09899 2.08384 2.04942 2.01925 1.97167 2.15485 2.09972 2.02762 2.00998 1.89582 1.93895 1.87079 1.90404 1.83483 1.88239 1.94473 2.01734 1.84270 1.86941 1.89766 -0.02284 3.14136 3.12288 0.00390 -0.00198 -3.13561 3.13548 0.00185 0.03586 -3.03364 -3.12835 0.08533 -0.02481 3.13742 3.03807 -0.08289 2.71843 -0.37323 -0.34385 2.84767 0.00218 -3.13806 3.12407 -0.01618 -0.42459 -2.82477 2.73720 0.33701 0.01189 -3.13760 -3.13106 0.00263 -0.44144 1.65624 -2.61702 2.65212 -1.53338 0.47654 1.62368 -2.64479 -0.46714 -1.47151 0.54322 2.72087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000431 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.954048e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 21 22 13 17 14 15 16 18 19 20 1.3841 1.3936 1.0835 1.4091 1.0849 1.4192 1.5651 1.4047 1.3859 1.3817 1.0859 1.085 1.0055 1.0074 1.5815 1.5806 1.0925 1.1019 1.0946 1.1002 1.0948 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 21 3 3 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 21 22 22 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 118.5841 120.7077 120.7078 123.371 118.2872 118.3295 116.6681 117.5164 125.6702 119.9703 122.3001 117.7195 121.038 119.1131 119.8489 120.3401 120.263 119.3953 117.4231 115.6946 112.9683 123.4635 120.3058 116.1734 115.1628 108.6229 111.0935 107.1883 109.0938 105.1279 107.8528 111.4238 115.5864 105.5784 107.11 108.7281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 3 3 3 17 17 17 3 3 3 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 17 13 17 6 9 6 9 21 22 21 22 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -1.3089 179.9865 178.9279 0.2233 -0.1135 -179.6569 179.6496 0.1062 2.0545 -173.8144 -179.2415 4.8897 -1.4215 179.761 174.0678 -4.7497 155.7521 -21.3867 -19.7029 163.1583 0.125 -179.7978 178.9959 -0.9269 -24.3283 -161.8485 156.8289 19.3087 0.6814 -179.7713 -179.3964 0.1509 -25.2932 94.895 -149.9443 151.9545 -87.8574 27.3034 93.0442 -151.5225 -26.7521 -84.2963 31.137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 22 22 22 1.00e+00 60 F 0.000000 1.386034 0.000000 2.462686 1.410593 0.000000 2.814294 2.410451 1.421916 0.000000 2.411818 2.757902 2.449416 1.406622 0.000000 1.395329 2.390856 2.830300 2.428872 1.384162 0.000000 1.084795 2.152867 3.440239 3.899073 3.397506 2.161055 0.000000 2.128299 1.086332 2.149459 3.395387 3.844172 3.369912 2.455907 0.000000 3.396018 3.845061 3.429416 2.156023 1.087190 2.144359 4.294954 4.931326 0.000000 2.157450 3.381383 3.916533 3.407084 2.137741 1.086303 2.496880 4.272606 2.458596 0.000000 4.198733 3.704315 2.458013 1.385941 2.391500 3.670226 5.283464 4.595064 2.597143 4.528567 0.000000 3.853683 2.545902 1.563987 2.656360 3.923732 4.387101 4.695489 2.686029 4.805498 5.472769 3.073544 0.000000 5.186156 3.988555 2.774607 3.296343 4.676604 5.455570 6.104504 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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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88477 0.23657 0.21877 0.18918 0.74797 0.52757 0.50453 0.46695 0.45137 0.17318 0.25856 0.35463 0.11726 -0.01695 0.06096 0.02093 0.00505 0.01117 0.00653 0.01594 0.01852 1.10449 0.88466 0.24009 0.21763 0.17394 0.76141 0.53302 0.50375 0.43242 0.45373 0.19455 0.26077 0.32466 -0.12953 -0.09227 -0.01278 0.02780 0.00537 0.01380 0.00677 0.01588 0.02017 1.10437 0.88488 0.23967 0.21130 0.18553 0.74354 0.55582 0.49921 0.46289 0.47634 0.19920 0.21456 0.36607 -0.58306 0.01676 -0.17937 -0.02336 0.00634 0.00863 0.00826 0.01356 0.01512 1.10459 0.88480 0.24075 0.20968 0.16801 0.76910 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0.04693 0.03961 -0.05578 0.01676 0.02000 0.03134 0.01406 0.02566 0.02413 1.10422 0.88492 0.21907 0.21313 0.21848 0.72164 0.51678 0.50653 0.51653 0.53997 0.38863 0.38013 0.35801 0.15881 0.01743 -0.00249 -0.00953 0.00578 0.00709 0.00679 0.00489 0.00641 0.26942 0.46579 0.05534 0.00378 0.00743 0.00589 0.01068 0.26328 0.48513 0.05016 0.00925 0.00662 0.01094 0.00713 0.26851 0.47739 0.05833 0.01117 0.01082 0.00741 0.00566 1.10421 0.88493 0.21720 0.21678 0.21667 0.72356 0.51194 0.51605 0.51290 0.52295 0.37985 0.37669 0.35092 0.15176 0.00161 -0.02039 0.00188 0.00610 0.00621 0.00741 0.00718 0.00402 0.26343 0.48093 0.03884 0.00593 0.00576 0.01150 0.00724 0.26834 0.48002 0.05886 -0.00086 0.01182 0.00661 0.00554 0.27009 0.47748 0.07653 0.01129 0.00705 0.00594 0.01113 0.27108 0.40705 0.02724 -0.02156 0.02039 0.00879 0.01473 0.27141 0.41200 -0.00086 -0.01114 0.01188 0.01594 0.01500 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 C C C C C C H H H H N B C H H H C H H H H H -0.357803 0.059675 0.573744 -0.691776 -0.144036 -0.343593 0.213939 0.184816 0.183596 0.217329 -0.300038 0.303386 -0.763232 0.181681 0.167492 0.160698 -0.700451 0.186373 0.169666 0.140479 0.272284 0.285772 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.403788 -0.387452 -0.382697 -0.332418 -0.284576 0.017947 0.039507 0.049918 0.050229 0.061171 1.274911 1.274249 1.403438 1.099193 1.374781 1.044481 0.152667 0.132511 0.141501 0.587319 3.898776131399D+02 -0.0479 1.7211 0.0989 1.7246 -57.3522 -45.4568 -66.2743 1.6115 0.8486 -2.0122 -0.9911 10.9043 -9.9132 1.6115 0.8486 -2.0122 -234.8264 -318.3450 -32.9101 -63.4224 -125.7809 -10.3033 -82.2272 -155.0861 -22.3168 8.0045 -1974.4790 -1881.3577 -318.7949 -504.9520 -32.6530 -431.8646 -4.3797 -26.3923 75.4570 -680.1294 -404.3266 -506.5810 38.0230 20.3853 -187.6352 0 -391.6785626 5.358E-9 1.287E-6 -0.7368745,8.1071053,-7.3702307,1.1981147,0.630947,-1.4960347 C01 [X(C8H12B1N1)] -0.0188443 0.6771327 0.0389291 0.000000702 -0.000001390 0.000001429 0.000001165 -0.000000571 0.000000567 0.000001139 -0.000000484 0.000000129 -0.000000257 0.000000819 0.000000199 -0.000000817 -0.000000432 0.000001527 -0.000000112 -0.000001466 0.000002181 0.000001533 -0.000001547 0.000001614 0.000001766 -0.000000546 -0.000000012 -0.000001361 -0.000000808 0.000002205 -0.000000080 -0.000001653 0.000002734 -0.000001668 -0.000000094 0.000000620 -0.000000540 0.000000587 -0.000000889 -0.000000898 0.000001683 -0.000001254 -0.000002089 0.000001410 -0.000001088 -0.000000913 0.000001185 -0.000001468 -0.000000845 0.000001492 -0.000002311 0.000000929 -0.000000030 -0.000001992 0.000001143 0.000000551 -0.000001687 0.000001663 0.000001185 -0.000002255 0.000002256 0.000000777 -0.000001317 -0.000000804 -0.000000390 -0.000000146 -0.000001911 -0.000000279 0.000001214 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s13;s12;s17;s17;s17;s11;s11;/rC:-.6925,.9677,.8859;.6874,1.0751,.8859;1.3803,2.1613,.3154;.5892,3.2001,-.2408;-.8117,3.0973,-.2307;-1.4414,1.9962,.3172;-1.1803,.1041,1.3223;1.2656,.2717,1.3301;-1.4033,3.8987,-.663;-2.525,1.9427,.3074;1.1489,4.3243,-.8269;2.942,2.074,.2598;3.8233,2.8698,-.7848;3.3145,3.1369,-1.7139;4.1614,3.8085,-.3172;4.741,2.3229,-1.0236;3.7218,1.1051,1.2351;3.8684,.1477,.7133;4.7278,1.4794,1.4508;3.2202,.8827,2.1799;2.0763,4.5842,-.5379;.5335,5.115,-.9308; Gaussian 16 GINC-IRENE3548 ZOUBRITL H_Me 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 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22nC3C3C3C3C3C3HHHHNBCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s13;s12;s17;s17;s17;s11;s11;/rC:-.6925,.9677,.8859;.6874,1.0751,.8859;1.3803,2.1613,.3154;.5892,3.2001,-.2408;-.8117,3.0973,-.2307;-1.4414,1.9962,.3172;-1.1803,.1041,1.3223;1.2656,.2717,1.3301;-1.4033,3.8987,-.663;-2.525,1.9427,.3074;1.1489,4.3243,-.8269;2.942,2.074,.2598;3.8233,2.8698,-.7848;3.3145,3.1369,-1.7139;4.1614,3.8085,-.3172;4.741,2.3229,-1.0236;3.7218,1.1051,1.2351;3.8684,.1477,.7133;4.7278,1.4794,1.4508;3.2202,.8827,2.1799;2.0763,4.5842,-.5379;.5335,5.115,-.9308; H_Me 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 21 22 13 17 14 15 16 18 19 20 1.3841 1.3936 1.0835 1.4091 1.0849 1.4192 1.5651 1.4047 1.3859 1.3817 1.0859 1.085 1.0055 1.0074 1.5815 1.5806 1.0925 1.1019 1.0946 1.1002 1.0948 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 21 3 3 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 21 22 22 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 118.5841 120.7077 120.7078 123.371 118.2872 118.3295 116.6681 117.5164 125.6702 119.9703 122.3001 117.7195 121.038 119.1131 119.8489 120.3401 120.263 119.3953 117.4231 115.6946 112.9683 123.4635 120.3058 116.1734 115.1628 108.6229 111.0935 107.1883 109.0938 105.1279 107.8528 111.4238 115.5864 105.5784 107.11 108.7281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 3 3 3 17 17 17 3 3 3 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 17 13 17 6 9 6 9 21 22 21 22 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -1.3089 179.9865 178.9279 0.2233 -0.1135 -179.6569 179.6496 0.1062 2.0545 -173.8144 -179.2415 4.8897 -1.4215 179.761 174.0678 -4.7497 155.7521 -21.3867 -19.7029 163.1583 0.125 -179.7978 178.9959 -0.9269 -24.3283 -161.8485 156.8289 19.3087 0.6814 -179.7713 -179.3964 0.1509 -25.2932 94.895 -149.9443 151.9545 -87.8574 27.3034 93.0442 -151.5225 -26.7521 -84.2963 31.137 155.9074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00210 0.00704 0.00892 0.01151 0.01206 0.01581 0.01699 0.01791 0.02132 0.02188 0.02447 0.02775 0.02962 0.03183 0.04019 0.04230 0.05274 0.05422 0.09663 0.10297 0.10859 0.10907 0.11016 0.11375 0.11530 0.11986 0.12302 0.12599 0.12894 0.14700 0.15589 0.16595 0.18746 0.19243 0.19858 0.21083 0.23229 0.26047 0.27982 0.28929 0.32424 0.32856 0.33684 0.33840 0.34223 0.34415 0.34831 0.35740 0.36023 0.36318 0.36712 0.40393 0.44860 0.46429 0.48063 0.48232 0.48556 0.51519 0.54709 Angle between quadratic step and forces= 80.46 degrees. 1 2 0.00009438 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.61553 2.63347 2.04758 2.66288 2.05008 2.68181 2.95767 2.65455 2.61893 2.61109 2.05205 2.05030 1.90011 1.90374 2.98866 2.98682 2.06445 2.08225 2.06851 2.07904 2.06894 2.06468 2.06968 2.10675 2.10675 2.15323 2.06450 2.06524 2.03624 2.05105 2.19336 2.09388 2.13454 2.05459 2.11251 2.07892 2.09176 2.10033 2.09899 2.08384 2.04942 2.01925 1.97167 2.15484 2.09973 2.02761 2.00997 1.89583 1.93895 1.87079 1.90405 1.83483 1.88239 1.94471 2.01736 1.84269 1.86942 1.89766 -0.02285 3.14136 3.12288 0.00390 -0.00198 -3.13561 3.13548 0.00185 0.03586 -3.03363 -3.12835 0.08534 -0.02481 3.13742 3.03806 -0.08290 2.71839 -0.37327 -0.34388 2.84765 0.00218 -3.13806 3.12407 -0.01618 -0.42461 -2.82479 2.73718 0.33700 0.01189 -3.13760 -3.13106 0.00263 -0.44145 1.65623 -2.61702 2.65211 -1.53340 0.47653 1.62393 -2.64457 -0.46691 -1.47125 0.54344 2.72110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00005 0.00005 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00030 -0.00027 -0.00027 -0.00031 -0.00027 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00005 0.00005 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00030 -0.00027 -0.00027 -0.00031 -0.00027 -0.00027 2.61553 2.63347 2.04758 2.66289 2.05008 2.68181 2.95767 2.65455 2.61893 2.61109 2.05205 2.05031 1.90011 1.90374 2.98866 2.98682 2.06445 2.08225 2.06851 2.07904 2.06894 2.06469 2.06968 2.10675 2.10675 2.15323 2.06450 2.06524 2.03624 2.05105 2.19336 2.09388 2.13454 2.05459 2.11251 2.07891 2.09176 2.10033 2.09899 2.08384 2.04942 2.01926 1.97168 2.15485 2.09972 2.02762 2.00998 1.89582 1.93895 1.87079 1.90404 1.83483 1.88239 1.94474 2.01733 1.84270 1.86941 1.89766 -0.02284 3.14136 3.12288 0.00390 -0.00198 -3.13561 3.13548 0.00185 0.03586 -3.03365 -3.12835 0.08533 -0.02481 3.13742 3.03807 -0.08288 2.71844 -0.37322 -0.34384 2.84768 0.00218 -3.13806 3.12407 -0.01617 -0.42457 -2.82477 2.73722 0.33702 0.01189 -3.13760 -3.13106 0.00263 -0.44143 1.65626 -2.61700 2.65214 -1.53336 0.47656 1.62363 -2.64483 -0.46718 -1.47156 0.54317 2.72082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000513 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.102776e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 21 22 13 17 14 15 16 18 19 20 1.3841 1.3936 1.0835 1.4091 1.0849 1.4192 1.5651 1.4047 1.3859 1.3817 1.0859 1.085 1.0055 1.0074 1.5815 1.5806 1.0925 1.1019 1.0946 1.1002 1.0948 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 21 3 3 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 21 22 22 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 118.5841 120.7077 120.7078 123.371 118.2872 118.3295 116.6681 117.5164 125.6702 119.9703 122.3001 117.7195 121.038 119.1131 119.8489 120.3401 120.263 119.3953 117.4231 115.6946 112.9683 123.4635 120.3058 116.1734 115.1628 108.6229 111.0935 107.1883 109.0938 105.1279 107.8528 111.4238 115.5864 105.5784 107.11 108.7281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 3 3 3 17 17 17 3 3 3 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 17 13 17 6 9 6 9 21 22 21 22 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -1.3089 179.9865 178.9279 0.2233 -0.1135 -179.6569 179.6496 0.1062 2.0545 -173.8144 -179.2415 4.8897 -1.4215 179.761 174.0678 -4.7497 155.7521 -21.3867 -19.7029 163.1583 0.125 -179.7978 178.9959 -0.9269 -24.3283 -161.8485 156.8289 19.3087 0.6814 -179.7713 -179.3964 0.1509 -25.2932 94.895 -149.9443 151.9545 -87.8574 27.3034 93.0442 -151.5225 -26.7521 -84.2963 31.137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.384079 0.000000 2.459057 1.409137 0.000000 2.809988 2.407229 1.419153 0.000000 2.407596 2.753834 2.445197 1.404727 0.000000 1.393572 2.388178 2.826462 2.425688 1.381729 0.000000 1.083532 2.149738 3.435502 3.893502 3.392185 2.158299 0.000000 2.125020 1.084856 2.147896 3.391193 3.838619 3.365567 2.451615 0.000000 3.390511 3.839705 3.424065 2.153309 1.085898 2.140539 4.288374 4.924479 0.000000 2.154810 3.377367 3.911367 3.402896 2.134947 1.084975 2.493689 4.266859 2.454741 0.000000 4.194246 3.701923 2.456943 1.385880 2.388511 3.665876 5.277706 4.592311 2.592706 4.522849 0.000000 3.850419 2.544245 1.565131 2.655942 3.921463 4.384403 4.690693 2.684045 4.802396 5.468731 3.075652 0.000000 5.177084 3.980761 2.771400 3.296101 4.673549 5.449242 6.093019 4.214826 5.328361 6.507911 3.044594 1.581529 0.000000 5.245991 4.232219 2.968261 3.098524 4.384806 5.295675 6.214403 4.655413 4.893098 6.293677 2.624144 2.272434 1.092458 0.000000 5.751381 4.581263 3.293601 3.624393 5.024407 5.922631 6.704033 4.858823 5.576175 6.969828 3.098467 2.197353 1.101878 1.766084 0.000000 5.916579 4.651352 3.621210 4.314982 5.662195 6.334476 6.744460 4.671803 6.353405 7.396610 4.116644 2.223840 1.094610 1.781566 1.744088 0.000000 4.430257 3.054602 2.728442 4.047257 5.164330 5.319290 5.004019 2.595495 6.137952 6.370590 4.608124 1.580555 2.684132 3.604266 3.148264 2.761079 0.000000 4.637274 3.317956 3.225530 4.580436 5.612036 5.636260 5.085491 2.677810 6.614829 6.652971 5.216492 2.185117 3.107456 3.890175 3.814397 2.917175 1.100178 0.000000 5.473649 4.099695 3.599994 4.790570 6.010888 6.293673 6.067422 3.668802 6.921828 7.356927 5.107741 2.227321 2.783689 3.841828 2.978457 2.614201 1.094836 1.748147 0.000000 4.122055 2.850748 2.914955 4.260543 5.193469 5.141980 4.550431 2.217241 6.209353 6.134921 5.017546 2.276726 3.619658 4.500230 3.960048 3.827464 1.092584 1.763924 1.777793 0.000000 4.772055 4.033604 2.661283 2.053110 3.262727 4.449994 5.842622 4.769012 3.548687 5.372445 1.005496 2.772468 2.460130 2.238490 2.235611 3.528423 4.237367 4.945670 4.541418 4.732428 0.000000 4.690840 4.432299 3.315737 2.036228 2.524008 3.896719 5.755200 5.394885 2.302661 4.577183 1.007414 4.057854 3.985665 3.501477 3.904504 5.050504 5.562036 6.204790 6.039994 5.899805 1.678230 0.000000 2.0733695 1.0905735 0.7354842 1 -391.678562649 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=2236676230. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.39D-14 1.45D-09 XBig12= 7.11D+01 3.88D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.39D-14 1.45D-09 XBig12= 5.83D+00 3.99D-01. 66 vectors produced by pass 2 Test12= 1.39D-14 1.45D-09 XBig12= 1.39D-01 6.19D-02. 66 vectors produced by pass 3 Test12= 1.39D-14 1.45D-09 XBig12= 1.55D-03 5.98D-03. 66 vectors produced by pass 4 Test12= 1.39D-14 1.45D-09 XBig12= 1.07D-05 4.33D-04. 66 vectors produced by pass 5 Test12= 1.39D-14 1.45D-09 XBig12= 7.69D-08 3.59D-05. 61 vectors produced by pass 6 Test12= 1.39D-14 1.45D-09 XBig12= 5.02D-10 2.52D-06. 19 vectors produced by pass 7 Test12= 1.39D-14 1.45D-09 XBig12= 2.75D-12 1.46D-07. 3 vectors produced by pass 8 Test12= 1.39D-14 1.45D-09 XBig12= 1.57D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 479 with 69 vectors. Isotropic polarizability for W= 0.000000 134.47 Bohr**3. 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0.20862 0.10861 0.13599 0.65751 0.43066 0.24097 0.29894 0.31346 0.03049 0.08343 0.03837 0.04693 0.03961 -0.05578 0.01676 0.02000 0.03134 0.01406 0.02566 0.02413 1.10422 0.88492 0.21907 0.21313 0.21848 0.72164 0.51678 0.50653 0.51653 0.53997 0.38863 0.38013 0.35801 0.15881 0.01743 -0.00249 -0.00953 0.00578 0.00709 0.00679 0.00489 0.00641 0.26942 0.46579 0.05534 0.00378 0.00743 0.00589 0.01068 0.26328 0.48513 0.05016 0.00925 0.00662 0.01094 0.00713 0.26851 0.47739 0.05833 0.01117 0.01082 0.00741 0.00566 1.10421 0.88493 0.21720 0.21678 0.21667 0.72356 0.51194 0.51605 0.51290 0.52295 0.37985 0.37669 0.35092 0.15176 0.00161 -0.02039 0.00188 0.00610 0.00621 0.00741 0.00718 0.00402 0.26343 0.48093 0.03884 0.00593 0.00576 0.01150 0.00724 0.26834 0.48002 0.05886 -0.00086 0.01182 0.00661 0.00554 0.27009 0.47748 0.07653 0.01129 0.00705 0.00594 0.01113 0.27108 0.40705 0.02724 -0.02156 0.02039 0.00879 0.01473 0.27141 0.41200 -0.00086 -0.01114 0.01188 0.01594 0.01500 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 C C C C C C H H H H N B C H H H C H H H H H -0.357803 0.059675 0.573744 -0.691776 -0.144036 -0.343593 0.213939 0.184816 0.183596 0.217329 -0.300038 0.303386 -0.763232 0.181681 0.167492 0.160698 -0.700451 0.186373 0.169666 0.140479 0.272284 0.285772 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 C C C C C C N B C C -0.143863 0.244491 0.573744 -0.691776 0.039560 -0.126264 0.258017 0.303386 -0.253361 -0.203934 -0.00000 169.188 2.525 133.976 -2.227 -28.644 100.250 146.728 3.431 131.167 -1.166 -22.971 100.718 -6.8226 0.0005 0.0005 0.0006 8.7585 12.5331 61.4835 101.3392 111.3479 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 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 61.4382 101.2701 111.3451 210.0812 215.3566 247.7203 314.5187 335.4664 373.5027 385.5106 432.5667 478.5208 496.6598 509.8098 552.4852 581.5162 667.5633 706.6687 755.6599 778.9144 829.3981 854.1387 871.8476 877.6790 926.9870 987.7305 1011.5083 1033.2740 1068.6744 1081.9251 1125.8094 1181.6001 1191.0360 1247.9097 1286.4598 1331.9611 1336.2352 1346.2344 1353.6938 1452.2107 1463.1424 1481.9254 1486.3371 1489.6382 1529.1725 1630.0643 1661.8413 1676.7985 3001.1988 3015.2811 3077.5317 3083.3725 3122.4515 3126.5641 3174.1283 3187.8554 3195.7673 3213.1761 3629.1425 3736.0102 2.9011 2.3413 1.2596 2.8281 1.9542 1.6100 2.2320 3.2516 1.7487 1.2625 2.8738 2.0791 2.4871 1.7331 3.4528 4.2826 2.5496 1.6382 2.0602 1.7079 2.4860 1.3500 2.5945 1.5750 2.2307 1.3804 1.3118 3.2539 1.6531 2.2122 2.2457 1.4407 1.1276 2.8692 2.2979 1.4196 1.5355 1.6643 3.9194 1.0522 1.0555 1.1063 1.8662 1.2281 2.3480 5.6033 1.4903 2.7604 1.0502 1.0450 1.0829 1.0884 1.1013 1.1011 1.0873 1.0875 1.0935 1.0982 1.0488 1.0989 0.0065 0.0141 0.0092 0.0735 0.0534 0.0582 0.1301 0.2156 0.1437 0.1106 0.3168 0.2805 0.3615 0.2654 0.6210 0.8533 0.6694 0.4820 0.6931 0.6105 1.0076 0.5803 1.1619 0.7148 1.1294 0.7935 0.7908 2.0469 1.1123 1.5257 1.6770 1.1851 0.9424 2.6326 2.2407 1.4839 1.6154 1.7771 4.2317 1.3074 1.3313 1.4314 2.4292 1.6057 3.2349 8.7722 2.4250 4.5728 5.5731 5.5980 6.0428 6.0967 6.3262 6.3421 6.4541 6.5117 6.5799 6.6805 8.1383 9.0368 0.7510 1.7985 0.9039 1.2573 4.4864 0.9411 3.8040 3.7621 10.8089 22.9969 2.9418 104.9914 48.9239 188.2806 13.6451 8.4904 16.7024 8.5001 23.2119 69.4758 3.6453 1.3989 11.0949 2.3554 23.5204 1.2377 0.1054 26.8386 11.8282 25.3040 36.8867 4.2325 39.3151 272.8260 10.2397 139.2088 29.3200 146.0025 1.2666 2.1979 1.4178 5.6761 101.3262 40.7749 76.6432 60.6549 55.3326 248.3338 6.9108 3.9551 29.3027 26.2570 30.9159 21.7235 13.6114 0.1911 30.5675 24.1542 32.3885 39.4800 -0.00 0.05 0.09 -0.00 0.03 0.05 0.00 -0.01 -0.02 -0.00 -0.03 -0.06 -0.01 -0.02 -0.02 -0.01 0.02 0.06 -0.00 0.08 0.16 -0.01 0.04 0.07 -0.01 -0.04 -0.06 -0.01 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0.20862 0.10861 0.13599 0.65751 0.43066 0.24097 0.29894 0.31346 0.03049 0.08343 0.03837 0.04693 0.03961 -0.05578 0.01676 0.02000 0.03134 0.01406 0.02566 0.02413 1.10422 0.88492 0.21907 0.21313 0.21848 0.72164 0.51678 0.50653 0.51653 0.53997 0.38863 0.38013 0.35801 0.15881 0.01743 -0.00249 -0.00953 0.00578 0.00709 0.00679 0.00489 0.00641 0.26942 0.46579 0.05534 0.00378 0.00743 0.00589 0.01068 0.26328 0.48513 0.05016 0.00925 0.00662 0.01094 0.00713 0.26851 0.47739 0.05833 0.01117 0.01082 0.00741 0.00566 1.10421 0.88493 0.21720 0.21678 0.21667 0.72356 0.51194 0.51605 0.51290 0.52295 0.37985 0.37669 0.35092 0.15176 0.00161 -0.02039 0.00188 0.00610 0.00621 0.00741 0.00718 0.00402 0.26343 0.48093 0.03884 0.00593 0.00576 0.01150 0.00724 0.26834 0.48002 0.05886 -0.00086 0.01182 0.00661 0.00554 0.27009 0.47748 0.07653 0.01129 0.00705 0.00594 0.01113 0.27108 0.40705 0.02724 -0.02156 0.02039 0.00879 0.01473 0.27141 0.41200 -0.00086 -0.01114 0.01188 0.01594 0.01500 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 C C C C C C H H H H N B C H H H C H H H H H -0.357803 0.059675 0.573744 -0.691776 -0.144036 -0.343593 0.213939 0.184816 0.183596 0.217329 -0.300038 0.303386 -0.763232 0.181681 0.167492 0.160698 -0.700451 0.186373 0.169666 0.140479 0.272284 0.285772 -0.00000 alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.403788 -0.387452 -0.382697 -0.332418 -0.284576 0.017947 0.039507 0.049918 0.050229 0.061171 1.274911 1.274249 1.403438 1.099193 1.374781 1.044481 0.152667 0.132511 0.141501 0.587319 3.898776131423D+02 -0.0479 1.7211 0.0989 1.7246 -57.3522 -45.4568 -66.2743 1.6115 0.8486 -2.0122 -0.9911 10.9043 -9.9132 1.6115 0.8486 -2.0122 -234.8264 -318.3450 -32.9101 -63.4224 -125.7809 -10.3033 -82.2272 -155.0861 -22.3168 8.0045 -1974.4791 -1881.3576 -318.7949 -504.9520 -32.6530 -431.8646 -4.3797 -26.3923 75.4570 -680.1294 -404.3266 -506.5810 38.0230 20.3853 -187.6352 GINC-IRENE3548 ZOUBRITL 2021-03-24T00:00:00.000 0 H_Me-NBO 0 1 Version=ES64L-G16RevC.01 HF=-391.6785626 RMSD=6.809e-10 Dipole=-0.0188444,0.6771328,0.0389291 Quadrupole=-0.7368753,8.107106,-7.3702307,1.1981145,0.6309468,-1.496035 PG=C01 [X(C8H12B1N1)] 0 -0.692533702 0.9676582487 0.8859183496 0 0.6873712253 1.0750659881 0.8859330697 0 1.3802770743 2.1613436424 0.3153632469 0 0.5892335393 3.2000618668 -0.2407937189 0 -0.8116946515 3.0973234694 -0.2307034709 0 -1.4413542634 1.996181689 0.317192116 0 -1.1803104422 0.1041162547 1.3222784587 0 1.2655541586 0.2717468102 1.3301134819 0 -1.4033395701 3.8987313755 -0.6629944007 0 -2.5249649464 1.9426902488 0.3073721193 0 1.1489472934 4.3242765887 -0.8269042425 0 2.9419822969 2.0740124801 0.259821918 0 3.823306625 2.8697713941 -0.7848162427 0 3.3144519724 3.1368597172 -1.7138996711 0 4.1613734961 3.8085012947 -0.3172348685 0 4.7409688542 2.3229148005 -1.0235947722 0 3.7218036235 1.1050567493 1.2350954577 0 3.8683983956 0.1476535895 0.7132896774 0 4.7277886117 1.4794241177 1.4507531479 0 3.2202225274 0.8826845904 2.1799266039 0 2.0762740933 4.5841591084 -0.5378557902 0 0.5334606186 5.1150194958 -0.9307569594