Gaussian 16 GINC-IRENE3532 ZOUBRITL QHBOH-H- retry DZ ES64L-G16RevC.01 17-Apr-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) 120.86199999999998 -1 1 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,15/E:(8,9)/CRV:2.3,3.3,4.4,5.2,6.2/rA:16nC3HC3NN2N2B4CHHHHOHOH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.1974,1.7406,.5965;4.0737,2.3665,.6322;3.0118,.4145,.9229;1.995,2.1958,.1736;1.0858,1.2167,.2272;1.6888,.1509,.6721;4.085,-.6615,1.504;1.6288,3.5156,-.2851;2.4797,4.0011,-.7672;.8211,3.4027,-1.0066;1.2855,4.1308,.5493;4.0671,-1.686,.7818;3.7822,-1.059,2.9163;3.0884,-1.717,2.9056;5.405,.0092,1.4906;6.0179,-.561,1.9531; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBOH-H-_retry.log NProcShared=64 Mem=60GB Chk=QHBOH-H-_retry_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 QHBOH-H- retry DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.0775 1.3781 1.3534 1.3722 1.627 1.3373 1.4445 1.3028 1.2536 1.4981 1.4806 1.0919 1.0889 1.092 0.9563 0.9564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 15 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 14 16 131.3478 122.5111 106.1405 105.7482 129.2025 125.0457 110.1948 129.1803 120.6248 107.3361 110.5802 108.9813 112.2628 106.5745 108.8658 112.192 107.9952 110.419 107.6786 110.6016 109.3608 109.3902 109.3588 108.5843 107.2702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 12 15 3 12 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 15 15 15 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 3 14 14 14 16 16 16 -179.7461 0.9287 -0.0054 -179.3306 179.8619 -0.3037 0.0928 179.9271 -0.0862 179.2751 -127.5143 111.802 -6.2411 53.279 -67.4048 174.5522 -0.1471 -179.9979 30.614 149.95 -90.6111 -149.5666 -30.2306 89.2082 0.1433 80.2685 -40.4818 -162.5334 171.4289 -69.3671 50.6125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00335 0.00681 0.00903 0.01183 0.01551 0.02287 0.04622 0.05822 0.07112 0.07393 0.07675 0.07971 0.09223 0.13463 0.15634 0.16025 0.16103 0.16831 0.17713 0.19238 0.20126 0.21276 0.23266 0.24015 0.24801 0.25166 0.31757 0.34543 0.34573 0.34859 0.35308 0.36351 0.39695 0.40319 0.46800 0.49992 0.54307 0.56243 0.56951 0.62611 0.68341 -4.38378697e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.03886 2.60728 2.56296 2.60138 3.08941 2.53696 2.72604 2.46686 2.38456 2.81272 2.78663 2.06639 2.06030 2.06704 1.81166 1.81272 2.29303 2.13564 1.85451 1.84373 2.24936 2.18998 1.92365 2.26001 2.09953 1.86993 1.93296 1.88796 1.95542 1.85315 1.90772 1.96851 1.89165 1.93185 1.87728 1.93574 1.90775 1.90357 1.90726 1.86427 1.83393 -3.13838 0.01933 -0.00120 -3.12668 3.13961 -0.00573 0.00194 3.13979 0.00007 3.12626 -2.24010 1.93916 -0.12283 0.92055 -1.18337 3.03781 -0.00191 -3.14015 1.00750 3.09058 -1.10789 -2.13817 -0.05509 2.02963 0.00111 1.38680 -0.70561 -2.85741 2.89904 -1.31941 0.79527 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00009 0.00003 -0.00003 0.00002 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00007 0.00003 -0.00004 -0.00007 0.00004 0.00009 -0.00004 -0.00001 -0.00000 0.00001 0.00010 -0.00001 -0.00001 -0.00005 -0.00004 -0.00015 -0.00019 0.00002 -0.00004 0.00003 -0.00003 -0.00002 -0.00010 -0.00003 -0.00011 -0.00003 0.00003 -0.00060 -0.00053 -0.00060 -0.00067 -0.00060 -0.00067 0.00002 0.00009 -0.00075 -0.00069 -0.00069 -0.00084 -0.00078 -0.00078 0.00001 0.00008 0.00017 0.00021 0.00037 0.00033 0.00027 0.00000 0.00001 0.00003 -0.00003 -0.00011 -0.00004 0.00005 -0.00002 -0.00005 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00007 0.00003 -0.00011 -0.00008 0.00007 0.00008 -0.00005 -0.00005 0.00004 -0.00002 0.00000 -0.00007 -0.00000 -0.00002 -0.00002 0.00004 0.00007 0.00018 0.00028 -0.00006 0.00005 -0.00001 0.00009 0.00010 0.00007 0.00006 0.00003 -0.00004 -0.00014 -0.00010 -0.00017 -0.00012 0.00002 -0.00005 0.00001 -0.00008 -0.00006 0.00003 -0.00004 0.00003 0.00000 -0.00006 0.00001 0.00007 -0.00021 -0.00030 -0.00030 -0.00002 0.00003 0.00006 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00003 -0.00005 0.00003 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00006 0.00009 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00009 -0.00004 0.00001 0.00002 0.00007 0.00008 -0.00003 0.00003 -0.00008 -0.00006 -0.00011 -0.00070 -0.00070 -0.00072 -0.00065 -0.00065 -0.00067 -0.00006 0.00003 -0.00072 -0.00072 -0.00065 -0.00084 -0.00084 -0.00077 0.00008 -0.00013 -0.00013 -0.00009 0.00034 0.00036 0.00034 2.03887 2.60728 2.56296 2.60138 3.08939 2.53695 2.72606 2.46686 2.38454 2.81272 2.78664 2.06638 2.06029 2.06703 1.81166 1.81271 2.29304 2.13565 1.85448 1.84372 2.24937 2.18998 1.92370 2.25999 2.09949 1.86988 1.93299 1.88796 1.95540 1.85319 1.90772 1.96847 1.89165 1.93179 1.87737 1.93571 1.90773 1.90356 1.90728 1.86430 1.83402 -3.13842 0.01934 -0.00118 -3.12661 3.13969 -0.00576 0.00196 3.13971 0.00001 3.12615 -2.24080 1.93846 -0.12356 0.91990 -1.18402 3.03715 -0.00197 -3.14013 1.00678 3.08985 -1.10854 -2.13900 -0.05593 2.02887 0.00119 1.38667 -0.70574 -2.85750 2.89939 -1.31905 0.79561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001755 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.162851e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.0789 1.3797 1.3563 1.3766 1.6348 1.3425 1.4426 1.3054 1.2619 1.4884 1.4746 1.0935 1.0903 1.0938 0.9587 0.9593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 15 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 14 16 131.3807 122.3631 106.2558 105.6377 128.879 125.4765 110.2168 129.4888 120.294 107.1391 110.7505 108.172 112.0371 106.1779 109.3042 112.7872 108.3833 110.687 107.56 110.9096 109.3061 109.0667 109.2778 106.8148 105.0765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 12 15 3 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 15 15 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 3 14 14 14 16 16 -179.816 1.1073 -0.069 -179.1457 179.8864 -0.3282 0.1111 179.8965 0.0041 179.1214 -128.3483 111.1059 -7.0379 52.7436 -67.8022 174.054 -0.1094 -179.9176 57.7253 177.0769 -63.4774 -122.5079 -3.1562 116.2894 0.0635 79.4577 -40.4285 -163.7174 166.1029 -75.5967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.86199999999998 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,15/E:(8,9)/CRV:2.3,3.3,4.4,5.2,6.2/rA:16nC3HC3NN2N2B4CHHHHOHOH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.1974,1.7406,.5965;4.0737,2.3665,.6322;3.0118,.4146,.9229;1.995,2.1958,.1736;1.0858,1.2166,.2272;1.6888,.1509,.6721;4.085,-.6615,1.504;1.6288,3.5157,-.285;2.4797,4.0011,-.7672;.8211,3.4027,-1.0066;1.2855,4.1308,.5493;4.067,-1.686,.7818;3.7822,-1.059,2.9163;3.0884,-1.717,2.9056;5.405,.0092,1.4906;6.0179,-.561,1.9531; 0.000000 1.077522 0.000000 1.378147 2.241068 0.000000 1.353447 2.135536 2.183613 0.000000 2.206733 3.227053 2.199277 1.337255 0.000000 2.192846 3.255521 1.372151 2.126912 1.302789 0.000000 2.716820 3.151000 1.627043 3.781801 3.762023 2.663467 0.000000 2.527538 2.852948 3.603963 1.444454 2.417161 3.498719 5.165438 0.000000 2.735822 2.677865 4.000345 2.092632 3.268770 4.185791 5.429046 1.091869 0.000000 3.313523 3.786662 4.177474 2.056100 2.524128 3.760993 5.785652 1.088936 1.779407 0.000000 3.061205 3.300587 4.114667 2.094993 2.938743 4.002164 5.631597 1.092016 1.782243 1.779505 0.000000 3.540022 4.055254 2.354925 4.441995 4.197681 3.007078 1.253614 5.842930 6.104203 6.295174 6.451849 0.000000 3.682546 4.127522 2.595891 4.616330 4.436307 3.298941 1.498142 5.984427 6.392924 6.638117 6.226630 2.242889 0.000000 4.159197 4.776493 2.912171 4.895894 4.448696 3.230604 2.017970 6.300134 6.823279 6.830666 6.557457 2.338725 0.956328 0.000000 2.944567 2.840090 2.492766 4.259531 4.659328 3.807911 1.480611 5.450450 5.439657 6.226056 5.902900 2.272863 2.409811 3.216987 0.000000 3.884945 3.754338 3.324093 5.191359 5.519443 4.570455 1.986888 6.394709 6.382111 7.174781 6.810265 2.538345 2.484757 3.290266 0.956409 0.000000 3.8619531 0.9621805 0.8212120 -10.28924 -10.24001 -10.18871 -6.72360 -1.11533 -0.96305 -0.93402 -0.93172 -0.80771 -0.76616 -0.62687 -0.59697 -0.54555 -0.51531 -0.49310 -0.45438 -0.44559 -0.43728 -0.43048 -0.39385 -0.35856 -0.32636 -0.29253 -0.28894 -0.28155 -0.26305 -0.24932 -0.23007 -0.19995 0.15519 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4D+1 4D-1 4D+2 4D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 O 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 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 O 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 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ 1.99612 0.67981 0.67396 0.76224 0.63140 0.43353 0.14537 0.23532 0.42423 0.00593 0.00821 0.00610 0.01189 0.01719 0.52726 0.32646 0.00597 0.00352 0.00305 1.99671 0.69036 0.69693 0.74660 0.56954 0.55898 0.11269 0.14758 0.34977 0.00502 0.00764 0.00649 0.01714 0.00998 1.99698 0.78036 0.82055 0.79935 0.89534 0.72457 0.30820 0.30804 0.55254 0.00618 0.01153 0.00927 0.01741 0.01814 1.99729 0.83615 0.88568 0.68632 0.75033 0.81646 0.44494 0.17849 0.47625 0.00912 0.00907 0.01354 0.01267 0.02507 1.99751 0.81649 0.80271 0.87067 0.68665 0.86922 0.35057 0.46616 0.45720 0.00736 0.00755 0.01072 0.01396 0.01432 1.99544 0.49654 0.46038 0.51647 0.46068 0.14119 0.11843 0.15225 0.09531 0.02621 0.02082 0.02546 0.01711 0.02590 1.99618 0.65972 0.73942 0.64163 0.72720 0.55050 0.34425 0.19413 0.32718 0.00547 0.00625 0.01452 0.01217 0.00559 0.52917 0.31625 0.00383 0.00204 0.00499 0.52498 0.30791 0.00668 0.00155 0.00277 0.52925 0.31537 0.00229 0.00371 0.00483 0.51630 0.82088 0.00047 0.00262 0.00182 1.99702 0.88931 0.96088 0.97778 0.98294 0.92550 0.62924 0.62487 0.65166 0.00548 0.00183 0.00201 0.00068 0.00494 0.50472 0.17906 0.01589 0.01523 0.00914 1.99700 0.88884 0.90987 0.99675 1.01996 0.91811 0.53840 0.67575 0.69034 0.00154 0.00234 0.00410 0.00170 0.00555 0.50302 0.18018 0.01261 0.01341 0.01431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N N B C H H H H O H O H -0.031310 0.133740 0.084570 -0.248468 -0.141382 -0.371092 0.447808 -0.224198 0.143714 0.156111 0.144537 -0.342078 -0.654142 0.275960 -0.650247 0.276476 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.281491 -0.263814 -0.251248 -0.231039 -0.199429 0.154965 0.220745 0.236512 0.266881 0.283515 1.707317 2.069082 2.090533 1.622193 1.740039 1.933931 1.584150 0.954121 1.099587 1.216369 4.551904858233D+02 -16.2794 3.8065 -6.6643 17.9978 -122.8605 -46.0812 -69.3012 11.9713 -25.8815 0.4491 -43.4462 33.3331 10.1131 11.9713 -25.8815 0.4491 -772.3795 -90.9165 -190.2210 -148.1397 -10.3006 -148.8999 -218.2109 -40.1223 -49.5295 4.9820 -4686.2685 -886.7659 -747.0179 -124.5623 -933.9502 -95.7887 60.6145 -749.0301 88.8917 -740.1766 -889.6687 -262.2612 36.1957 -198.1628 -42.5428 0 -458.0585521 4.632E-9 2.348E-5 -32.3011815,24.7823411,7.5188404,8.9003691,-19.2422343,0.3338711 C01 [X(C3H7B1N3O2)] -0.8642186 3.1004649 -0.8773741 0.000029214 -0.000001406 -0.000008773 0.000020864 -0.000016816 -0.000009187 -0.000001216 -0.000017145 0.000019560 0.000021505 -0.000031776 0.000031677 -0.000036444 0.000033070 0.000000275 0.000002878 0.000047308 -0.000001929 -0.000043056 -0.000001497 -0.000023030 0.000001924 0.000029866 0.000003360 0.000023535 0.000000134 -0.000001000 0.000027536 0.000041087 0.000001644 0.000050158 0.000006469 -0.000002731 -0.000038913 -0.000010460 0.000006617 -0.000018418 -0.000010710 -0.000000778 -0.000027086 0.000009062 0.000016655 -0.000000289 -0.000047980 0.000006108 -0.000012192 -0.000029208 -0.000038468 120.86199999999998 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,15/E:(8,9)/CRV:2.3,3.3,4.4,5.2,6.2/rA:16nC3HC3NN2N2B4CHHHHOHOH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.1982,1.7454,.6232;4.0582,2.3895,.7209;3.0263,.405,.9015;2.0069,2.1913,.1527;1.1125,1.1903,.1313;1.7185,.1234,.5768;4.1036,-.6628,1.5112;1.6301,3.5132,-.285;2.2779,3.8498,-1.0991;.6011,3.4609,-.6413;1.6909,4.2295,.5394;4.1271,-1.6731,.7555;3.747,-1.0893,2.8919;3.0592,-1.7519,2.8086;5.3976,.0426,1.562;5.9581,-.5038,2.1165; Gaussian 16 GINC-IRENE3532 ZOUBRITL QHBOH-H- retry DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.86199999999998 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,15/E:(8,9)/CRV:2.3,3.3,4.4,5.2,6.2/rA:16nC3HC3NN2N2B4CHHHHOHOH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.1982,1.7454,.6232;4.0582,2.3895,.7209;3.0263,.405,.9015;2.0069,2.1913,.1527;1.1125,1.1903,.1313;1.7185,.1234,.5768;4.1036,-.6628,1.5112;1.6301,3.5132,-.285;2.2779,3.8498,-1.0991;.6011,3.4609,-.6413;1.6909,4.2295,.5394;4.1271,-1.6731,.7555;3.747,-1.0893,2.8919;3.0592,-1.7519,2.8086;5.3976,.0426,1.562;5.9581,-.5038,2.1165; QHBOH-H- retry DZ Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.0789 1.3797 1.3563 1.3766 1.6348 1.3425 1.4426 1.3054 1.2619 1.4884 1.4746 1.0935 1.0903 1.0938 0.9587 0.9593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 15 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 14 16 131.3807 122.3631 106.2558 105.6377 128.879 125.4765 110.2168 129.4888 120.294 107.1391 110.7505 108.172 112.0371 106.1779 109.3042 112.7872 108.3833 110.687 107.56 110.9096 109.3061 109.0667 109.2778 106.8148 105.0765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 12 15 3 12 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 15 15 15 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 3 14 14 14 16 16 16 -179.816 1.1073 -0.069 -179.1457 179.8864 -0.3282 0.1111 179.8965 0.0041 179.1214 -128.3483 111.1059 -7.0379 52.7436 -67.8022 174.054 -0.1094 -179.9176 57.7253 177.0769 -63.4774 -122.5079 -3.1562 116.2894 0.0635 79.4577 -40.4285 -163.7174 166.1029 -75.5967 45.5657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00221 0.00358 0.00466 0.00686 0.01088 0.01535 0.05442 0.06006 0.06206 0.06389 0.06571 0.06995 0.08515 0.10148 0.10787 0.11730 0.12779 0.13504 0.14501 0.14870 0.16270 0.16679 0.17960 0.19343 0.22411 0.22618 0.26205 0.28300 0.30439 0.34083 0.34233 0.35013 0.35968 0.38246 0.39640 0.42092 0.45666 0.55568 0.56091 0.56370 0.57311 Angle between quadratic step and forces= 75.40 degrees. 1 2 0.00070804 0.00000050 0.00000054 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.03886 2.60728 2.56296 2.60138 3.08941 2.53696 2.72604 2.46686 2.38456 2.81272 2.78663 2.06639 2.06030 2.06704 1.81166 1.81272 2.29303 2.13564 1.85451 1.84373 2.24936 2.18998 1.92365 2.26001 2.09953 1.86993 1.93296 1.88796 1.95542 1.85315 1.90772 1.96851 1.89165 1.93185 1.87728 1.93574 1.90775 1.90357 1.90726 1.86427 1.83393 -3.13838 0.01933 -0.00120 -3.12668 3.13961 -0.00573 0.00194 3.13979 0.00007 3.12626 -2.24010 1.93916 -0.12283 0.92055 -1.18337 3.03781 -0.00191 -3.14015 1.00750 3.09058 -1.10789 -2.13817 -0.05509 2.02963 0.00111 1.38680 -0.70561 -2.85741 2.89904 -1.31941 0.79527 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00011 -0.00003 0.00005 0.00001 -0.00008 0.00004 -0.00000 -0.00001 -0.00001 -0.00003 -0.00000 -0.00005 0.00003 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00007 -0.00005 -0.00003 -0.00008 0.00006 0.00009 -0.00010 -0.00005 0.00002 -0.00006 0.00010 -0.00005 0.00013 -0.00009 -0.00006 0.00000 0.00007 0.00011 0.00040 -0.00002 0.00014 0.00011 0.00027 0.00000 0.00013 -0.00011 0.00002 -0.00008 -0.00023 -0.00076 -0.00078 -0.00082 -0.00058 -0.00060 -0.00063 0.00006 -0.00005 0.00002 -0.00001 0.00011 0.00016 0.00013 0.00025 0.00001 -0.00061 -0.00067 -0.00067 0.00253 0.00257 0.00262 0.00000 0.00001 0.00001 -0.00001 -0.00011 -0.00003 0.00005 0.00001 -0.00008 0.00004 -0.00000 -0.00001 -0.00001 -0.00003 -0.00000 -0.00005 0.00003 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00007 -0.00005 -0.00003 -0.00008 0.00006 0.00009 -0.00010 -0.00005 0.00002 -0.00006 0.00010 -0.00005 0.00013 -0.00009 -0.00006 0.00000 0.00007 0.00011 0.00040 -0.00002 0.00014 0.00011 0.00027 0.00000 0.00013 -0.00011 0.00002 -0.00008 -0.00023 -0.00076 -0.00078 -0.00082 -0.00058 -0.00060 -0.00063 0.00006 -0.00005 0.00002 -0.00001 0.00011 0.00016 0.00013 0.00025 0.00001 -0.00061 -0.00067 -0.00067 0.00253 0.00257 0.00262 2.03886 2.60729 2.56297 2.60137 3.08930 2.53693 2.72609 2.46687 2.38449 2.81276 2.78663 2.06638 2.06029 2.06700 1.81165 1.81267 2.29305 2.13566 1.85447 1.84371 2.24938 2.18997 1.92372 2.25996 2.09950 1.86986 1.93302 1.88805 1.95532 1.85310 1.90774 1.96845 1.89174 1.93180 1.87741 1.93565 1.90769 1.90357 1.90733 1.86438 1.83433 -3.13840 0.01947 -0.00109 -3.12641 3.13961 -0.00560 0.00183 3.13980 -0.00001 3.12603 -2.24086 1.93838 -0.12365 0.91997 -1.18397 3.03718 -0.00185 -3.14021 1.00751 3.09057 -1.10778 -2.13801 -0.05496 2.02988 0.00112 1.38619 -0.70628 -2.85808 2.90157 -1.31684 0.79789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.003283 0.000708 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.114497e-08 0.000000 1.078920 0.000000 1.379716 2.244057 0.000000 1.356258 2.137769 2.188761 0.000000 2.213633 3.234631 2.207361 1.342501 0.000000 2.196029 3.260422 1.376590 2.130563 1.305406 0.000000 2.721753 3.153358 1.634845 3.793146 3.779564 2.679547 0.000000 2.531556 2.858298 3.608027 1.442560 2.416012 3.498788 5.175310 0.000000 2.870854 2.934990 4.053285 2.095515 3.153581 4.124072 5.523665 1.093488 0.000000 3.359617 3.867183 4.195288 2.053941 2.452375 3.724473 5.822933 1.090262 1.781207 0.000000 2.906846 3.003735 4.067064 2.098509 3.120546 4.106396 5.540813 1.093829 1.781468 1.781172 0.000000 3.544925 4.063382 2.356212 4.448847 4.204346 3.010067 1.261856 5.849381 6.112408 6.382954 6.389251 0.000000 3.672042 4.112498 2.591168 4.614520 4.445027 3.308334 1.488428 5.979733 6.517784 6.563932 6.168607 2.247108 0.000000 4.126280 4.744250 2.879262 4.869256 4.428741 3.208528 1.989992 6.271650 6.874543 6.716935 6.542045 2.315525 0.958688 0.000000 2.935662 2.830112 2.488092 4.254387 4.661105 3.809533 1.474620 5.445184 5.595397 6.288547 5.684649 2.282140 2.402982 3.200359 0.000000 3.860773 3.732097 3.301115 5.170274 5.503656 4.553851 1.957174 6.374499 6.545019 7.212597 6.565040 2.563592 2.415112 3.231124 0.959251 0.000000 3.8616460 0.9614705 0.8213206 1 -458.058552069 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=235819564. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.47D-15 1.96D-09 XBig12= 3.62D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.47D-15 1.96D-09 XBig12= 6.58D+00 6.24D-01. 48 vectors produced by pass 2 Test12= 8.47D-15 1.96D-09 XBig12= 1.05D-01 5.96D-02. 48 vectors produced by pass 3 Test12= 8.47D-15 1.96D-09 XBig12= 1.39D-03 6.30D-03. 48 vectors produced by pass 4 Test12= 8.47D-15 1.96D-09 XBig12= 1.58D-05 5.01D-04. 48 vectors produced by pass 5 Test12= 8.47D-15 1.96D-09 XBig12= 7.37D-08 4.04D-05. 41 vectors produced by pass 6 Test12= 8.47D-15 1.96D-09 XBig12= 3.63D-10 3.39D-06. 8 vectors produced by pass 7 Test12= 8.47D-15 1.96D-09 XBig12= 1.50D-12 1.59D-07. 3 vectors produced by pass 8 Test12= 8.47D-15 1.96D-09 XBig12= 6.59D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.56D-15 Solved reduced A of dimension 340 with 51 vectors. Isotropic polarizability for W= 0.000000 75.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.281491 -0.263814 -0.251248 -0.231039 -0.199429 0.154965 0.220745 0.236512 0.266881 0.283515 1.707317 2.069082 2.090532 1.622194 1.740039 1.933931 1.584150 0.954121 1.099587 1.216369 4.551904855775D+02 PT6097.300S 2021-04-17T21:02:12.000 -10.28858 -10.24000 -10.18974 -6.72444 -1.11246 -0.96711 -0.93574 -0.93178 -0.80680 -0.76425 -0.62531 -0.59656 -0.54449 -0.51358 -0.49189 -0.45352 -0.44395 -0.43863 -0.43110 -0.39369 -0.35936 -0.32877 -0.29383 -0.29299 -0.28149 -0.26381 -0.25125 -0.23104 -0.19943 0.15497 0.22074 0.23651 0.26688 0.28351 0.28806 0.29432 0.30372 0.31376 0.38550 0.40368 0.42420 0.43597 0.44369 0.48095 0.52948 0.57030 0.58728 0.63787 0.65939 0.68991 0.69431 0.71113 0.75908 0.77319 0.78619 0.80380 0.82599 0.83880 0.84288 0.90419 0.91316 0.93020 0.94355 0.97343 0.98219 0.99306 1.01502 1.01603 1.02170 1.03545 1.05494 1.09709 1.13073 1.13491 1.15292 1.18587 1.19179 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0.00499 -0.00045 -0.00133 -0.00032 -0.00020 0.00187 -0.00627 -0.00837 0.01025 -0.00599 -0.02733 -0.00313 -0.01079 -0.00255 0.01829 0.09674 0.00392 -0.02614 0.02973 0.01270 -0.03060 -0.01581 -0.00356 -0.02291 0.19645 1.11911 0.00355 0.00046 -0.00419 0.00101 -0.00207 0.00050 -0.00025 -0.00019 0.00062 -0.00029 -0.00148 -0.00252 0.00831 0.00158 0.00567 -0.00029 -0.00134 -0.00018 -0.00016 -0.00175 -0.00477 -0.00244 0.01232 0.00095 0.00810 -0.00034 -0.00203 0.00008 -0.00017 -0.00049 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 H 1S 2S 3PX 3PY 3PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 O 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 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 O 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 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ 1.99612 0.67981 0.67396 0.76224 0.63140 0.43353 0.14537 0.23532 0.42423 0.00593 0.00821 0.00610 0.01189 0.01719 0.52726 0.32646 0.00597 0.00352 0.00305 1.99671 0.69036 0.69693 0.74660 0.56954 0.55898 0.11269 0.14758 0.34977 0.00502 0.00764 0.00649 0.01714 0.00998 1.99698 0.78036 0.82055 0.79935 0.89534 0.72457 0.30820 0.30804 0.55254 0.00618 0.01153 0.00927 0.01741 0.01814 1.99729 0.83615 0.88568 0.68632 0.75033 0.81646 0.44494 0.17849 0.47625 0.00912 0.00907 0.01354 0.01267 0.02507 1.99751 0.81649 0.80271 0.87067 0.68665 0.86922 0.35057 0.46616 0.45720 0.00736 0.00755 0.01072 0.01396 0.01432 1.99544 0.49654 0.46038 0.51647 0.46068 0.14119 0.11843 0.15225 0.09531 0.02621 0.02082 0.02546 0.01711 0.02590 1.99618 0.65972 0.73942 0.64163 0.72720 0.55050 0.34425 0.19413 0.32718 0.00547 0.00625 0.01452 0.01217 0.00559 0.52917 0.31625 0.00383 0.00204 0.00499 0.52498 0.30791 0.00668 0.00155 0.00277 0.52925 0.31537 0.00229 0.00371 0.00483 0.51630 0.82088 0.00047 0.00262 0.00182 1.99702 0.88931 0.96088 0.97778 0.98294 0.92550 0.62924 0.62487 0.65166 0.00548 0.00183 0.00201 0.00068 0.00494 0.50472 0.17906 0.01589 0.01523 0.00914 1.99700 0.88884 0.90987 0.99675 1.01996 0.91811 0.53840 0.67575 0.69034 0.00154 0.00234 0.00410 0.00170 0.00555 0.50302 0.18018 0.01261 0.01341 0.01431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N N B C H H H H O H O H -0.031310 0.133740 0.084570 -0.248468 -0.141382 -0.371092 0.447808 -0.224198 0.143714 0.156111 0.144537 -0.342078 -0.654142 0.275960 -0.650247 0.276476 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 15 C C N N N B C O O 0.102430 0.084570 -0.248468 -0.141382 -0.371092 0.105731 0.220164 -0.378182 -0.373771 -1.00000 79.583 -4.614 92.841 10.949 -12.999 55.182 83.430 3.576 90.327 9.539 -9.257 56.961 -25.1850 0.0003 0.0008 0.0009 19.7965 36.4975 66.7226 97.1511 116.1440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.4236 96.3135 115.5913 161.0906 221.4218 257.8691 334.8892 358.0278 368.1347 446.7062 499.3404 622.7772 678.0472 738.0353 768.5477 819.8779 885.9443 943.6110 1033.2693 1042.4707 1052.6934 1064.8277 1088.2219 1157.3147 1161.4011 1212.9407 1234.6745 1295.9729 1323.2318 1382.9014 1461.8540 1486.3455 1501.3329 1532.4776 1581.0165 2132.4482 3068.3166 3142.2866 3190.5407 3312.3611 3946.3872 3950.7175 3.3762 1.4921 3.4851 4.0098 3.2789 1.4111 1.8145 3.6182 1.6666 4.0187 3.8308 4.0388 6.5260 4.4379 2.6034 1.8077 2.4925 2.3043 2.1852 2.1240 1.3761 2.0938 3.3128 1.3196 1.5060 1.6380 1.8365 7.2972 4.1347 5.2956 1.2949 2.9605 1.0416 1.3120 5.4350 1.0711 1.0347 1.1057 1.1021 1.0980 1.0656 1.0650 0.0080 0.0082 0.0274 0.0613 0.0947 0.0553 0.1199 0.2733 0.1331 0.4725 0.5628 0.9229 1.7677 1.4242 0.9060 0.7159 1.1526 1.2089 1.3746 1.3600 0.8985 1.3987 2.3114 1.0414 1.1969 1.4198 1.6495 7.2210 4.2655 5.9669 1.6304 3.8534 1.3832 1.8154 8.0043 2.8697 5.7396 6.4327 6.6102 7.0979 9.7778 9.7940 8.0846 4.5183 2.7925 5.4828 5.1681 67.2056 54.6599 16.3065 71.7601 35.1934 20.5718 10.1204 5.2249 0.7898 44.2108 49.8851 64.1663 117.1662 158.0729 73.1992 210.8861 53.6282 29.5820 0.1054 7.8390 117.2427 283.8882 109.3886 27.2778 1.7537 6.0334 9.4945 8.1783 16.7952 19.7180 635.7680 75.6364 28.6610 7.4512 1.1466 3.7093 3.3332 -0.01 -0.02 0.03 -0.03 -0.00 0.10 0.01 -0.04 -0.06 0.01 -0.02 -0.00 0.03 -0.03 -0.10 0.03 -0.05 -0.14 -0.03 -0.02 0.03 -0.04 0.03 0.19 0.15 0.29 0.45 0.07 -0.02 -0.12 -0.37 -0.14 0.36 -0.14 -0.15 0.19 -0.01 0.22 0.12 -0.03 0.23 0.25 0.03 -0.12 -0.12 -0.03 -0.06 0.00 -0.03 0.02 0.10 -0.06 0.04 0.19 -0.01 -0.00 0.00 -0.02 0.02 0.08 0.01 -0.01 -0.06 0.02 -0.02 -0.09 -0.01 -0.01 0.00 0.01 -0.00 -0.03 -0.31 -0.27 -0.40 -0.16 0.10 0.46 0.52 0.14 -0.19 -0.05 -0.03 0.03 0.02 0.04 0.03 0.02 0.04 0.07 0.01 -0.03 -0.04 -0.02 -0.01 0.01 -0.08 0.03 0.19 -0.09 0.03 0.27 -0.11 0.02 0.16 -0.01 0.02 0.00 -0.00 0.02 -0.13 -0.07 0.02 -0.03 -0.04 -0.00 0.03 0.08 0.01 -0.11 0.39 0.06 0.15 0.23 -0.04 -0.53 -0.29 0.00 -0.08 -0.14 0.05 -0.05 0.21 -0.11 0.05 0.23 -0.14 0.12 -0.05 0.01 -0.10 -0.05 0.08 -0.03 0.02 -0.16 -0.08 0.07 -0.22 -0.09 -0.09 -0.14 -0.06 0.06 -0.06 -0.05 -0.04 0.03 -0.03 -0.12 -0.04 -0.04 -0.01 -0.01 0.01 0.18 0.04 0.16 0.07 0.02 0.06 0.10 0.25 0.36 0.46 -0.07 0.22 0.18 -0.05 0.07 0.09 0.02 0.04 0.12 -0.02 0.11 -0.13 0.23 -0.00 -0.06 0.39 0.07 -0.01 -0.04 0.10 -0.02 -0.04 0.13 0.02 -0.08 -0.09 -0.04 0.00 0.24 -0.03 -0.01 0.12 0.01 -0.06 -0.05 0.04 -0.00 -0.07 0.13 -0.06 -0.10 0.45 -0.23 0.08 0.26 -0.09 -0.47 -0.14 0.09 -0.20 0.16 -0.05 0.00 -0.11 0.11 -0.07 -0.19 0.20 -0.09 -0.01 0.09 -0.04 0.11 0.05 -0.21 -0.01 -0.01 -0.03 -0.00 -0.02 -0.03 -0.01 -0.02 -0.06 -0.03 0.02 0.04 -0.04 0.03 0.04 -0.03 0.01 -0.03 0.01 -0.01 -0.05 -0.00 0.01 -0.02 0.05 -0.03 -0.00 0.02 0.00 -0.08 -0.04 0.05 -0.05 -0.01 -0.03 -0.02 0.06 0.03 -0.02 0.14 -0.06 0.05 0.04 -0.07 0.05 -0.39 0.28 0.83 -0.08 -0.01 0.00 -0.09 0.01 0.01 -0.05 0.01 0.03 -0.06 -0.03 -0.05 -0.06 -0.03 -0.03 -0.06 -0.01 0.02 0.06 0.03 -0.03 0.07 0.03 0.02 0.12 0.01 0.05 0.06 0.19 0.01 0.16 -0.03 0.07 0.09 0.09 -0.11 0.06 0.01 -0.05 -0.57 0.66 0.01 0.10 -0.04 0.09 0.08 -0.21 -0.06 0.04 -0.03 -0.10 0.07 -0.08 -0.08 0.01 -0.07 -0.16 -0.01 0.10 0.10 -0.03 0.12 0.04 -0.03 0.04 -0.16 0.02 -0.09 0.06 -0.12 0.04 -0.06 -0.12 0.01 -0.07 -0.09 -0.16 -0.11 -0.26 0.15 -0.15 0.10 -0.12 0.11 0.16 -0.08 0.12 -0.14 0.20 0.26 -0.04 -0.01 0.13 0.26 -0.34 -0.50 0.07 -0.02 0.05 0.10 -0.05 0.06 0.00 -0.02 0.04 0.10 0.00 0.00 0.08 0.03 -0.00 0.01 0.02 0.02 -0.04 -0.03 -0.04 -0.08 -0.06 -0.01 -0.19 0.02 -0.06 -0.09 -0.24 0.05 -0.16 -0.02 -0.03 -0.02 -0.01 -0.08 0.02 -0.02 -0.03 -0.56 0.57 0.07 -0.08 0.03 -0.05 -0.16 0.25 0.25 -0.03 0.13 -0.13 -0.13 0.28 -0.21 0.14 0.12 -0.06 -0.13 -0.01 0.02 -0.02 -0.13 0.07 0.20 -0.05 -0.02 -0.10 -0.02 0.04 0.10 0.05 0.02 0.26 -0.08 0.09 0.12 0.33 -0.08 0.21 0.02 0.04 -0.25 -0.01 0.02 0.05 -0.12 0.09 -0.34 0.28 0.16 -0.17 0.01 -0.06 -0.14 0.21 0.12 -0.03 -0.02 -0.03 -0.03 -0.03 -0.03 -0.01 -0.04 -0.00 -0.03 0.04 0.01 -0.04 0.04 -0.01 -0.04 0.02 -0.04 0.14 -0.03 0.16 -0.02 0.06 -0.02 -0.02 0.04 -0.02 -0.02 0.06 -0.03 -0.03 0.07 -0.03 0.21 -0.07 0.23 -0.14 -0.17 0.14 -0.36 0.10 -0.23 0.19 0.06 -0.18 0.20 0.58 0.32 0.10 -0.06 -0.18 0.19 -0.16 -0.34 -0.10 0.07 0.10 0.01 -0.02 0.18 0.02 0.02 -0.04 -0.02 -0.03 -0.12 -0.14 0.31 0.07 0.03 -0.14 0.07 0.05 -0.23 0.05 0.04 -0.22 0.03 -0.03 -0.03 -0.02 -0.34 0.41 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AuxInfo=1/0/N:8,1,3,7,6,5,4,13,15/E:(8,9)/CRV:2.3,3.3,4.4,5.2,6.2/rA:16nC3HC3NN2N2B4CHHHHOHOH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.1982,1.7454,.6232;4.0582,2.3895,.7209;3.0263,.405,.9015;2.0069,2.1913,.1527;1.1125,1.1903,.1313;1.7185,.1234,.5768;4.1036,-.6628,1.5112;1.6301,3.5132,-.285;2.2779,3.8498,-1.0991;.6011,3.4609,-.6413;1.6909,4.2295,.5394;4.1271,-1.6731,.7555;3.747,-1.0893,2.8919;3.0592,-1.7519,2.8086;5.3976,.0426,1.562;5.9581,-.5038,2.1165; Gaussian 16 GINC-IRENE3532 ZOUBRITL QHBOH-H- retry ES64L-G16RevC.01 17-Apr-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) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.86199999999998 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,15/E:(8,9)/CRV:2.3,3.3,4.4,5.2,6.2/rA:16nC3HC3NN2N2B4CHHHHOHOH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.1982,1.7454,.6232;4.0582,2.3895,.7209;3.0263,.405,.9015;2.0069,2.1913,.1527;1.1125,1.1903,.1313;1.7185,.1234,.5768;4.1036,-.6628,1.5112;1.6301,3.5132,-.285;2.2779,3.8498,-1.0991;.6011,3.4609,-.6413;1.6909,4.2295,.5394;4.1271,-1.6731,.7555;3.747,-1.0893,2.8919;3.0592,-1.7519,2.8086;5.3976,.0426,1.562;5.9581,-.5038,2.1165; NProcShared=64 Mem=60GB OldChk=QHBOH-H-_retry_DZ.chk Chk=QHBOH-H-_retry.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 6/28=1,96=20/1 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 6/19=2,28=1,96=20/1 99/9=1/99 QHBOH-H- retry Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBOH-H-_retry.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00308 0.00389 0.00471 0.00686 0.01142 0.01548 0.05464 0.06008 0.06207 0.06388 0.06547 0.06930 0.08411 0.10185 0.10646 0.12313 0.12927 0.13587 0.14849 0.15071 0.16268 0.17390 0.17965 0.19357 0.22086 0.22798 0.26203 0.28295 0.30491 0.34112 0.34252 0.35010 0.36006 0.38246 0.39662 0.42098 0.46075 0.55580 0.56300 0.56589 0.59005 -1.70155054e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.03624 2.60406 2.55786 2.59302 3.07336 2.52695 2.72945 2.46180 2.36815 2.83103 2.79810 2.06319 2.05785 2.06369 1.80727 1.80717 2.29279 2.13790 1.85250 1.84554 2.25714 2.18042 1.92335 2.25483 2.10500 1.87315 1.93024 1.90374 1.95497 1.85920 1.90022 1.95812 1.88822 1.92718 1.87918 1.93033 1.90863 1.90971 1.90843 1.89476 1.87590 3.14074 0.01242 0.00035 -3.12798 -3.14002 -0.00244 0.00051 3.13808 -0.00112 3.12796 -2.21402 1.96433 -0.09700 0.94315 -1.16168 3.06017 -0.00120 -3.13918 1.01175 3.09436 -1.10463 -2.13423 -0.05162 2.03258 0.00143 1.38120 -0.72567 -2.85800 3.02080 -1.18042 0.91602 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00007 0.00000 0.00010 0.00001 0.00010 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00010 -0.00028 -0.00027 -0.00022 -0.00017 -0.00016 -0.00011 -0.00000 -0.00002 0.00020 0.00021 0.00020 0.00023 0.00023 0.00022 0.00001 0.00020 0.00020 0.00020 -0.00112 -0.00107 -0.00110 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00000 0.00002 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00001 0.00011 0.00001 0.00011 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00011 -0.00025 -0.00024 -0.00020 -0.00013 -0.00012 -0.00007 -0.00000 0.00000 0.00017 0.00018 0.00017 0.00017 0.00017 0.00017 0.00001 0.00018 0.00018 0.00015 -0.00115 -0.00112 -0.00112 2.03624 2.60406 2.55786 2.59302 3.07336 2.52695 2.72945 2.46180 2.36815 2.83104 2.79812 2.06320 2.05785 2.06369 1.80726 1.80718 2.29278 2.13790 1.85250 1.84554 2.25714 2.18043 1.92335 2.25483 2.10500 1.87315 1.93024 1.90375 1.95496 1.85919 1.90021 1.95816 1.88819 1.92719 1.87918 1.93033 1.90862 1.90971 1.90843 1.89475 1.87585 3.14075 0.01253 0.00035 -3.12786 -3.14002 -0.00245 0.00050 3.13807 -0.00112 3.12785 -2.21428 1.96409 -0.09719 0.94302 -1.16180 3.06010 -0.00121 -3.13918 1.01192 3.09453 -1.10446 -2.13406 -0.05144 2.03275 0.00144 1.38138 -0.72549 -2.85785 3.01964 -1.18154 0.91490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001248 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.507757e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.0775 1.378 1.3536 1.3722 1.6264 1.3372 1.4444 1.3027 1.2532 1.4981 1.4807 1.0918 1.089 1.0921 0.9564 0.9563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 15 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 14 16 131.3669 122.4926 106.1404 105.7415 129.3249 124.9291 110.1996 129.1922 120.6078 107.3236 110.5948 109.0762 112.0115 106.5242 108.8748 112.1919 108.1871 110.4192 107.6693 110.5998 109.3562 109.4182 109.3453 108.5618 107.481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 12 15 3 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 15 15 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 3 14 14 14 16 16 179.9511 0.7114 0.0199 -179.2198 -179.9097 -0.14 0.029 179.7987 -0.064 179.2186 -126.8541 112.5481 -5.5575 54.0385 -66.5594 175.3351 -0.0689 -179.8615 57.9687 177.2937 -63.2906 -122.2824 -2.9574 116.4583 0.0821 79.1369 -41.5778 -163.7513 173.079 -67.6331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0.000000 1.078920 0.000000 1.379716 2.244057 0.000000 1.356258 2.137769 2.188761 0.000000 2.213633 3.234631 2.207361 1.342501 0.000000 2.196029 3.260422 1.376590 2.130563 1.305406 0.000000 2.721753 3.153358 1.634845 3.793146 3.779564 2.679547 0.000000 2.531556 2.858298 3.608027 1.442560 2.416012 3.498788 5.175310 0.000000 2.870854 2.934990 4.053285 2.095515 3.153581 4.124072 5.523665 1.093488 0.000000 3.359617 3.867183 4.195288 2.053941 2.452375 3.724473 5.822933 1.090262 1.781207 0.000000 2.906846 3.003735 4.067064 2.098509 3.120546 4.106396 5.540813 1.093829 1.781468 1.781172 0.000000 3.544925 4.063382 2.356212 4.448847 4.204346 3.010067 1.261856 5.849381 6.112408 6.382954 6.389251 0.000000 3.672042 4.112498 2.591168 4.614520 4.445027 3.308334 1.488428 5.979733 6.517784 6.563932 6.168607 2.247108 0.000000 4.126280 4.744250 2.879262 4.869256 4.428741 3.208528 1.989992 6.271650 6.874543 6.716935 6.542045 2.315525 0.958688 0.000000 2.935662 2.830112 2.488092 4.254387 4.661105 3.809533 1.474620 5.445184 5.595397 6.288547 5.684649 2.282140 2.402982 3.200359 0.000000 3.860773 3.732097 3.301115 5.170274 5.503656 4.553851 1.957174 6.374499 6.545019 7.212597 6.565040 2.563592 2.415112 3.231124 0.959251 0.000000 3.8616460 0.9614705 0.8213206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.86199999999998 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,15/E:(8,9)/CRV:2.3,3.3,4.4,5.2,6.2/rA:16nC3HC3NN2N2B4CHHHHOHOH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.1969,1.7516,.6224;4.0532,2.3982,.7206;3.0286,.4138,.9066;2.0054,2.1892,.1523;1.1195,1.1877,.1358;1.7263,.1257,.5842;4.0951,-.6528,1.5148;1.6283,3.5119,-.2889;2.2752,3.8401,-1.1049;.5994,3.4618,-.6418;1.6937,4.2251,.5355;4.1491,-1.6529,.7616;3.7153,-1.1033,2.8922;3.0287,-1.7648,2.8176;5.3939,.0531,1.6012;6.0048,-.5242,2.0573; 0.000000 1.077534 0.000000 1.378008 2.241116 0.000000 1.353559 2.135461 2.183589 0.000000 2.206850 3.227065 2.199435 1.337205 0.000000 2.192652 3.255406 1.372168 2.126651 1.302727 0.000000 2.717425 3.152991 1.626350 3.781589 3.760742 2.661456 0.000000 2.527679 2.852909 3.603875 1.444362 2.416834 3.498304 5.165516 0.000000 2.862613 2.927865 4.043882 2.092499 3.148019 4.117158 5.510043 1.091795 0.000000 3.357050 3.862136 4.193892 2.055925 2.458998 3.728608 5.813839 1.088967 1.779321 0.000000 2.895683 2.989776 4.055298 2.094923 3.116916 4.099797 5.524407 1.092059 1.782526 1.779416 0.000000 3.537909 4.052486 2.355347 4.441683 4.199852 3.010761 1.253172 5.842299 6.096549 6.381991 6.374195 0.000000 3.683912 4.134110 2.591468 4.612094 4.425406 3.285296 1.498116 5.981146 6.518214 6.560309 6.166994 2.242648 0.000000 4.148821 4.772682 2.897997 4.877055 4.422036 3.202860 2.017709 6.281307 6.882484 6.722088 6.547436 2.344079 0.956364 0.000000 2.944495 2.841279 2.491447 4.259630 4.658858 3.806669 1.480693 5.451153 5.602718 6.295848 5.677382 2.272580 2.412784 3.221574 0.000000 3.888833 3.759864 3.325958 5.194931 5.521672 4.571434 1.989395 6.399077 6.554124 7.238242 6.592215 2.529088 2.504838 3.312753 0.956314 0.000000 3.8606804 0.9638112 0.8216142 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 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 6 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 7 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 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 O 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 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 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|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 O 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 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88465 0.20854 0.24120 0.19279 0.75459 0.47296 0.53156 0.47680 0.47449 0.13617 0.22040 0.34773 0.20504 0.04965 0.03337 0.02540 0.00917 0.01207 0.00954 0.01747 0.02641 0.27029 0.48412 0.04883 -0.03006 0.01178 0.00728 0.00667 1.10463 0.88453 0.21440 0.23291 0.17351 0.77537 0.50152 0.53183 0.43724 0.50855 0.14225 0.17950 0.34550 0.11289 0.08186 -0.05663 0.04699 0.00747 0.01276 0.01062 0.02642 0.01756 1.09536 0.89601 0.25671 0.24824 0.28698 0.86598 0.59251 0.58048 0.64785 0.60085 0.29580 0.29569 0.50808 -0.26636 -0.09606 -0.07061 -0.04759 0.00504 0.00955 0.00765 0.01442 0.01588 1.09592 0.89550 0.28532 0.20989 0.24003 0.92964 0.63676 0.50687 0.55148 0.78751 0.33096 0.13858 0.41407 -0.07553 0.07325 0.05576 0.02593 0.00734 0.00767 0.01114 0.01016 0.02229 1.09579 0.89556 0.25307 0.27874 0.21689 0.90946 0.57904 0.62338 0.51011 0.79157 0.27436 0.34258 0.40101 -0.00266 -0.00718 0.02271 0.00034 0.00598 0.00605 0.00904 0.01265 0.01261 1.13226 0.85533 0.14860 0.16536 0.14708 0.60627 0.34149 0.38331 0.33882 0.01121 0.06798 0.13919 0.03452 -0.02273 -0.02902 0.02266 0.01192 0.04418 0.04600 0.05094 0.03549 0.04706 1.10432 0.88498 0.22779 0.18878 0.22305 0.73853 0.53922 0.47025 0.53164 0.47347 0.33643 0.16746 0.31263 0.11613 0.01045 -0.00121 0.01262 0.00791 0.00839 0.01981 0.01649 0.00795 0.27203 0.48297 0.05067 -0.00638 0.00770 0.00421 0.00981 0.27083 0.47041 0.04620 0.00777 0.01273 0.00331 0.00584 0.27202 0.48296 0.04736 -0.00785 0.00505 0.00725 0.00939 0.26269 0.54804 0.36394 0.01675 0.00094 0.00520 0.00323 1.08450 0.90888 0.32088 0.32621 0.32489 0.98848 0.67994 0.68932 0.69325 0.80440 0.52247 0.53185 0.51711 -0.02466 0.07553 0.07110 0.04338 0.00297 0.00088 0.00099 0.00036 0.00314 0.27459 0.37841 0.04236 0.01039 0.02541 0.02511 0.01909 1.08449 0.90889 0.29537 0.32892 0.34977 0.98590 0.64376 0.69539 0.72887 0.79963 0.42973 0.53418 0.60714 0.03835 0.05986 0.03795 0.08213 0.00081 0.00125 0.00195 0.00083 0.00375 0.27498 0.37639 0.01922 0.01079 0.02256 0.02240 0.02429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N N B C H H H H O H O H -0.434391 0.201094 -0.291696 0.257536 -0.160538 -0.231103 0.422099 -0.397109 0.178984 0.182888 0.183826 -0.200792 -0.565882 0.224640 -0.618925 0.249371 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.300669 -0.285071 -0.278128 -0.252120 -0.227363 0.075216 0.102281 0.102947 0.110819 0.121651 1.716435 2.085297 2.114348 1.582481 1.690214 0.125936 0.155075 0.330428 0.174658 0.161689 4.565634284318D+02 -16.2520 4.0889 -7.3988 18.3191 -126.1597 -46.9894 -75.0930 11.8814 -29.0229 0.6708 -43.4123 35.7580 7.6543 11.8814 -29.0229 0.6708 -803.1006 -87.0615 -214.4266 -152.6408 -15.8085 -166.3272 -240.3968 -38.0412 -53.3895 5.1039 -4924.4981 -903.9135 -858.6877 -167.1449 -1036.3410 -83.3727 67.4984 -846.7927 103.6542 -770.3500 -995.7078 -279.7636 33.2135 -215.0152 -33.9025 0 -458.2058691 3.358E-9 1.653E-5 -32.2759971,26.5851806,5.6908165,8.8335386,-21.5778071,0.4987279 C01 [X(C3H7B1N3O2)] -0.8592866 3.213536 -1.1562046 0.000007550 -0.000001321 0.000003402 0.000012700 -0.000009515 0.000008974 -0.000004493 -0.000000609 -0.000001571 0.000013827 0.000011064 -0.000003268 0.000003978 0.000018504 -0.000010592 -0.000007367 0.000011406 -0.000009378 -0.000018942 -0.000012793 0.000003680 0.000028396 0.000014509 -0.000001761 0.000035898 0.000011014 0.000002270 0.000029664 0.000025045 -0.000007977 0.000030098 0.000012609 0.000000074 -0.000024879 -0.000010929 -0.000000023 -0.000033564 -0.000011992 -0.000000897 -0.000037147 -0.000005106 -0.000006928 -0.000012245 -0.000022638 0.000001910 -0.000023474 -0.000029247 0.000022085 120.86199999999998 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,15/E:(8,9)/CRV:2.3,3.3,4.4,5.2,6.2/rA:16nC3HC3NN2N2B4CHHHHOHOH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.1969,1.7516,.6224;4.0532,2.3982,.7206;3.0286,.4138,.9066;2.0054,2.1892,.1523;1.1195,1.1877,.1358;1.7263,.1257,.5842;4.0951,-.6528,1.5148;1.6283,3.5119,-.2889;2.2752,3.8401,-1.1049;.5994,3.4618,-.6418;1.6937,4.2251,.5355;4.1491,-1.6529,.7616;3.7153,-1.1033,2.8922;3.0287,-1.7648,2.8176;5.3939,.0531,1.6012;6.0048,-.5242,2.0573; Gaussian 16 GINC-IRENE3532 ZOUBRITL QHBOH-H- retry ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.86199999999998 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,15/E:(8,9)/CRV:2.3,3.3,4.4,5.2,6.2/rA:16nC3HC3NN2N2B4CHHHHOHOH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.1969,1.7516,.6224;4.0532,2.3982,.7206;3.0286,.4138,.9066;2.0054,2.1892,.1523;1.1195,1.1877,.1358;1.7263,.1257,.5842;4.0951,-.6528,1.5148;1.6283,3.5119,-.2889;2.2752,3.8401,-1.1049;.5994,3.4618,-.6418;1.6937,4.2251,.5355;4.1491,-1.6529,.7616;3.7153,-1.1033,2.8922;3.0287,-1.7648,2.8176;5.3939,.0531,1.6012;6.0048,-.5242,2.0573; QHBOH-H- retry Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.0775 1.378 1.3536 1.3722 1.6264 1.3372 1.4444 1.3027 1.2532 1.4981 1.4807 1.0918 1.089 1.0921 0.9564 0.9563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 15 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 14 16 131.3669 122.4926 106.1404 105.7415 129.3249 124.9291 110.1996 129.1922 120.6078 107.3236 110.5948 109.0762 112.0115 106.5242 108.8748 112.1919 108.1871 110.4192 107.6693 110.5998 109.3562 109.4182 109.3453 108.5618 107.481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 12 15 3 12 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 15 15 15 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 3 14 14 14 16 16 16 179.9511 0.7114 0.0199 -179.2198 -179.9097 -0.14 0.029 179.7987 -0.064 179.2186 -126.8541 112.5481 -5.5575 54.0385 -66.5594 175.3351 -0.0689 -179.8615 57.9687 177.2937 -63.2906 -122.2824 -2.9574 116.4583 0.0821 79.1369 -41.5778 -163.7513 173.079 -67.6331 52.4841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00324 0.00416 0.00450 0.00721 0.01161 0.01563 0.05367 0.05792 0.05931 0.06061 0.06248 0.06702 0.08053 0.10100 0.11074 0.11584 0.13082 0.13376 0.14730 0.15088 0.16181 0.16591 0.17828 0.19303 0.21834 0.22607 0.24793 0.27661 0.29131 0.33767 0.33908 0.34598 0.35557 0.37668 0.38850 0.41197 0.45209 0.54645 0.56073 0.56422 0.56573 Angle between quadratic step and forces= 47.58 degrees. 1 2 0.00021725 0.00000013 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.03624 2.60406 2.55786 2.59302 3.07336 2.52695 2.72945 2.46180 2.36815 2.83103 2.79810 2.06319 2.05785 2.06369 1.80727 1.80717 2.29279 2.13790 1.85250 1.84554 2.25714 2.18042 1.92335 2.25483 2.10500 1.87315 1.93024 1.90374 1.95497 1.85920 1.90022 1.95812 1.88822 1.92718 1.87918 1.93033 1.90863 1.90971 1.90843 1.89476 1.87590 3.14074 0.01242 0.00035 -3.12798 -3.14002 -0.00244 0.00051 3.13808 -0.00112 3.12796 -2.21402 1.96433 -0.09700 0.94315 -1.16168 3.06017 -0.00120 -3.13918 1.01175 3.09436 -1.10463 -2.13423 -0.05162 2.03258 0.00143 1.38120 -0.72567 -2.85800 3.02080 -1.18042 0.91602 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 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 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00001 0.00011 0.00001 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00010 -0.00025 -0.00024 -0.00019 -0.00013 -0.00012 -0.00008 -0.00000 0.00000 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00001 0.00018 0.00018 0.00015 -0.00111 -0.00108 -0.00108 -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 -0.00000 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 0.00004 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00001 0.00011 0.00001 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00010 -0.00025 -0.00024 -0.00019 -0.00013 -0.00012 -0.00008 -0.00000 0.00000 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00001 0.00018 0.00018 0.00015 -0.00111 -0.00108 -0.00108 2.03624 2.60406 2.55786 2.59302 3.07336 2.52695 2.72945 2.46180 2.36815 2.83104 2.79811 2.06320 2.05785 2.06369 1.80726 1.80718 2.29278 2.13790 1.85250 1.84554 2.25714 2.18043 1.92335 2.25483 2.10500 1.87315 1.93024 1.90375 1.95496 1.85920 1.90021 1.95816 1.88819 1.92719 1.87918 1.93033 1.90862 1.90971 1.90843 1.89475 1.87584 3.14075 0.01252 0.00035 -3.12787 -3.14002 -0.00245 0.00050 3.13807 -0.00112 3.12785 -2.21427 1.96410 -0.09719 0.94302 -1.16180 3.06010 -0.00121 -3.13917 1.01189 3.09451 -1.10448 -2.13409 -0.05147 2.03272 0.00144 1.38138 -0.72549 -2.85785 3.01968 -1.18150 0.91494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001195 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.192560e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.0775 1.378 1.3536 1.3722 1.6264 1.3372 1.4444 1.3027 1.2532 1.4981 1.4807 1.0918 1.089 1.0921 0.9564 0.9563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 15 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 14 16 131.3669 122.4926 106.1404 105.7415 129.3249 124.9291 110.1996 129.1922 120.6078 107.3236 110.5948 109.0762 112.0115 106.5242 108.8748 112.1919 108.1871 110.4192 107.6693 110.5998 109.3562 109.4182 109.3453 108.5618 107.481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 12 15 3 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 15 15 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 3 14 14 14 16 16 179.9511 0.7114 0.0199 -179.2198 -179.9097 -0.14 0.029 179.7987 -0.064 179.2186 -126.8541 112.5481 -5.5575 54.0385 -66.5594 175.3351 -0.0689 -179.8615 57.9687 177.2937 -63.2906 -122.2824 -2.9574 116.4583 0.0821 79.1369 -41.5778 -163.7513 173.079 -67.6331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077534 0.000000 1.378008 2.241116 0.000000 1.353559 2.135461 2.183589 0.000000 2.206850 3.227065 2.199435 1.337205 0.000000 2.192652 3.255406 1.372168 2.126651 1.302727 0.000000 2.717425 3.152991 1.626350 3.781589 3.760742 2.661456 0.000000 2.527679 2.852909 3.603875 1.444362 2.416834 3.498304 5.165516 0.000000 2.862613 2.927865 4.043882 2.092499 3.148019 4.117158 5.510043 1.091795 0.000000 3.357050 3.862136 4.193892 2.055925 2.458998 3.728608 5.813839 1.088967 1.779321 0.000000 2.895683 2.989776 4.055298 2.094923 3.116916 4.099797 5.524407 1.092059 1.782526 1.779416 0.000000 3.537909 4.052486 2.355347 4.441683 4.199852 3.010761 1.253172 5.842299 6.096549 6.381991 6.374195 0.000000 3.683912 4.134110 2.591468 4.612094 4.425406 3.285296 1.498116 5.981146 6.518214 6.560309 6.166994 2.242648 0.000000 4.148821 4.772682 2.897997 4.877055 4.422036 3.202860 2.017709 6.281307 6.882484 6.722088 6.547436 2.344079 0.956364 0.000000 2.944495 2.841279 2.491447 4.259630 4.658858 3.806669 1.480693 5.451153 5.602718 6.295848 5.677382 2.272580 2.412784 3.221574 0.000000 3.888833 3.759864 3.325958 5.194931 5.521672 4.571434 1.989395 6.399077 6.554124 7.238242 6.592215 2.529088 2.504838 3.312753 0.956314 0.000000 3.8606804 0.9638112 0.8216142 1 -458.205869056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=1015180155. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.42D-14 1.96D-09 XBig12= 4.33D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.42D-14 1.96D-09 XBig12= 8.29D+00 7.56D-01. 48 vectors produced by pass 2 Test12= 1.42D-14 1.96D-09 XBig12= 1.94D-01 6.87D-02. 48 vectors produced by pass 3 Test12= 1.42D-14 1.96D-09 XBig12= 2.54D-03 9.65D-03. 48 vectors produced by pass 4 Test12= 1.42D-14 1.96D-09 XBig12= 2.68D-05 7.67D-04. 48 vectors produced by pass 5 Test12= 1.42D-14 1.96D-09 XBig12= 2.28D-07 5.31D-05. 48 vectors produced by pass 6 Test12= 1.42D-14 1.96D-09 XBig12= 1.92D-09 4.63D-06. 22 vectors produced by pass 7 Test12= 1.42D-14 1.96D-09 XBig12= 1.47D-11 3.95D-07. 3 vectors produced by pass 8 Test12= 1.42D-14 1.96D-09 XBig12= 1.05D-13 3.97D-08. 2 vectors produced by pass 9 Test12= 1.42D-14 1.96D-09 XBig12= 7.19D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 363 with 51 vectors. Isotropic polarizability for W= 0.000000 99.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.300669 -0.285071 -0.278128 -0.252120 -0.227363 0.075216 0.102281 0.102947 0.110819 0.121651 1.716435 2.085297 2.114348 1.582481 1.690214 0.125936 0.155075 0.330428 0.174658 0.161689 4.565634294277D+02 PT12443S 2021-04-17T21:14:25.000 -10.28533 -10.24440 -10.19923 -6.74620 -1.13474 -0.99247 -0.96190 -0.94990 -0.82630 -0.77835 -0.64606 -0.61291 -0.56270 -0.52760 -0.51735 -0.47190 -0.46024 -0.45701 -0.44723 -0.41984 -0.38310 -0.35218 -0.32028 -0.31718 -0.30067 -0.28507 -0.27813 -0.25212 -0.22736 0.07522 0.10228 0.10295 0.11082 0.12165 0.12680 0.13170 0.13700 0.14379 0.15952 0.16229 0.16788 0.17680 0.19119 0.19320 0.19891 0.20418 0.21632 0.22971 0.23223 0.24204 0.24695 0.25177 0.25564 0.27574 0.28244 0.28526 0.29224 0.31053 0.31419 0.31627 0.32618 0.33629 0.34604 0.35119 0.35980 0.36763 0.37600 0.38015 0.38340 0.38849 0.39591 0.39727 0.40411 0.41094 0.42001 0.43467 0.44063 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-0.00176 -0.01084 -0.01342 0.01299 -0.00204 -0.04078 -0.00919 0.01654 -0.00350 -0.06191 0.04953 -0.00994 -0.01269 0.03367 0.01256 -0.00843 0.04683 0.15716 0.01116 0.17849 -0.01946 0.00145 -0.00197 -0.00375 -0.00762 0.00892 -0.23521 1.01227 0.18165 -1.87149 0.72410 0.00460 0.00126 -0.00438 0.00301 -0.00038 0.00034 0.00387 0.00111 -0.00506 0.00677 -0.00311 -0.00466 0.00999 -0.00030 0.00561 0.00074 -0.00565 -0.00072 0.00803 -0.00503 -0.00813 -0.00820 0.01916 -0.00124 0.01308 -0.00009 0.00362 -0.00021 -0.00235 0.00578 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 5 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 6 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 7 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 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 O 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 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 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|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 O 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 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88465 0.20854 0.24120 0.19279 0.75459 0.47296 0.53156 0.47680 0.47449 0.13617 0.22040 0.34773 0.20504 0.04965 0.03337 0.02540 0.00917 0.01207 0.00954 0.01747 0.02641 0.27029 0.48412 0.04883 -0.03006 0.01178 0.00728 0.00667 1.10463 0.88453 0.21440 0.23291 0.17351 0.77537 0.50152 0.53183 0.43724 0.50855 0.14225 0.17950 0.34550 0.11289 0.08186 -0.05663 0.04699 0.00747 0.01276 0.01062 0.02642 0.01756 1.09536 0.89601 0.25671 0.24824 0.28698 0.86598 0.59251 0.58048 0.64785 0.60085 0.29580 0.29569 0.50808 -0.26636 -0.09606 -0.07061 -0.04759 0.00504 0.00955 0.00765 0.01442 0.01588 1.09592 0.89550 0.28532 0.20989 0.24003 0.92964 0.63676 0.50687 0.55148 0.78751 0.33096 0.13858 0.41407 -0.07553 0.07325 0.05576 0.02593 0.00734 0.00767 0.01114 0.01016 0.02229 1.09579 0.89556 0.25307 0.27874 0.21689 0.90946 0.57904 0.62338 0.51011 0.79157 0.27436 0.34258 0.40101 -0.00266 -0.00718 0.02271 0.00034 0.00598 0.00605 0.00904 0.01265 0.01261 1.13226 0.85533 0.14860 0.16536 0.14708 0.60627 0.34149 0.38331 0.33882 0.01121 0.06798 0.13919 0.03452 -0.02273 -0.02902 0.02266 0.01192 0.04418 0.04600 0.05094 0.03549 0.04706 1.10432 0.88498 0.22779 0.18878 0.22305 0.73853 0.53922 0.47025 0.53164 0.47347 0.33643 0.16746 0.31263 0.11613 0.01045 -0.00121 0.01262 0.00791 0.00839 0.01981 0.01649 0.00795 0.27203 0.48297 0.05067 -0.00638 0.00770 0.00421 0.00981 0.27083 0.47041 0.04620 0.00777 0.01273 0.00331 0.00584 0.27202 0.48296 0.04736 -0.00785 0.00505 0.00725 0.00939 0.26269 0.54804 0.36394 0.01675 0.00094 0.00520 0.00323 1.08450 0.90888 0.32088 0.32621 0.32489 0.98848 0.67994 0.68932 0.69325 0.80440 0.52247 0.53185 0.51711 -0.02466 0.07553 0.07110 0.04338 0.00297 0.00088 0.00099 0.00036 0.00314 0.27459 0.37841 0.04236 0.01039 0.02541 0.02511 0.01909 1.08449 0.90889 0.29537 0.32892 0.34977 0.98590 0.64376 0.69539 0.72887 0.79963 0.42973 0.53418 0.60714 0.03835 0.05986 0.03795 0.08213 0.00081 0.00125 0.00195 0.00083 0.00375 0.27498 0.37639 0.01922 0.01079 0.02256 0.02240 0.02429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N N B C H H H H O H O H -0.434391 0.201094 -0.291696 0.257536 -0.160538 -0.231103 0.422099 -0.397109 0.178984 0.182888 0.183826 -0.200792 -0.565883 0.224640 -0.618926 0.249371 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 15 C C N N N B C O O -0.233297 -0.291696 0.257536 -0.160538 -0.231103 0.221307 0.148589 -0.341243 -0.369555 -1.00000 101.412 -4.240 114.843 9.369 -10.085 81.026 96.211 3.151 102.591 7.186 -6.348 75.100 -5.4371 0.0004 0.0004 0.0006 13.1364 35.8153 70.5778 87.1268 121.4932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.4568 86.3415 121.4273 164.6720 224.2715 308.0586 331.6913 362.3493 378.8896 445.5678 500.0886 619.7969 676.3443 735.0885 765.1592 829.5846 861.3272 906.7568 1002.7016 1031.7266 1037.4234 1062.4425 1081.9286 1148.5092 1151.3209 1157.7187 1213.6326 1278.8219 1312.2067 1375.3986 1452.6958 1474.0202 1490.3234 1519.8046 1568.1739 2146.7531 3056.6812 3128.0165 3170.0739 3288.3834 3946.8991 3955.0311 2.0938 1.8487 3.7105 4.3294 3.5339 2.1091 1.7033 2.2386 1.5395 4.3043 4.1616 3.9011 6.1740 4.7838 3.0207 1.6540 2.7321 2.9264 1.2583 1.5097 3.2768 2.0651 3.6804 1.3829 1.3210 1.6074 1.7424 9.5123 4.2983 5.2759 1.3568 2.6454 1.0391 1.3221 5.2937 1.0714 1.0342 1.1057 1.1021 1.0989 1.0660 1.0652 0.0048 0.0081 0.0322 0.0692 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