Gaussian 16 GINC-IRENE3544 ZOUBRITL MePBF2 TS1 ESP ES64L-G16RevC.01 4-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(ReadFC,TS,NoEigenTest,NoFreeze) freq=ReadFC wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,14,15,9,10;13/E:(6,7);/CRV:2.3,3.3,4.3,5.4,8.2;/rA:16nCHHC3C3HHC3N2NB4HH0FFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;;s11;s11;s1;/rC:1.5193,5.888,-.8284;2.3751,5.3791,-.3816;1.2447,6.7188,-.1738;1.0156,7.0561,-3.1063;3.0497,6.2406,-2.8869;-.0111,7.3674,-2.9866;3.979,5.7811,-2.5878;1.8503,6.3692,-2.2063;1.6719,7.3128,-4.2309;2.9106,6.8153,-4.0951;3.7628,7.0556,-5.3375;2.7548,7.7591,-6.1366;2.0778,7.7372,-5.5368;4.7678,7.9573,-5.2082;4.0638,5.9596,-6.0779;.6826,5.1853,-.8444; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MePBF2_TS1_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/InitialLP/PBF2/TS1/MePBF2_TS1_WB97XD_ chk=MePBF2_TS1_ESP.chk # opt=(ReadFC,TS,NoEigenTest,NoFreeze) freq=ReadFC wb97xd/genECP scrf= 1/5=1,6=300,10=3,11=1,18=20,26=3,29=2002,38=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 1/5=1,6=300,11=1,18=20,26=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 1/5=1,6=300,11=1,18=20,26=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 MePBF2 TS1 ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MePBF2_TS1_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. -0.03669 0.00014 0.00217 0.00344 0.00636 0.01078 0.01637 0.02313 0.03784 0.04060 0.05021 0.05140 0.05345 0.05754 0.05781 0.08974 0.09433 0.10252 0.11162 0.11360 0.12095 0.12464 0.13354 0.15092 0.15387 0.16881 0.21595 0.23767 0.25257 0.31315 0.33482 0.33802 0.34137 0.34638 0.35972 0.37139 0.37653 0.39676 0.41803 0.43588 0.46950 0.56803 2.023901879e-13 0.00000000e+00 Linear search 1 2 0.00022631 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.06226 2.06503 2.82808 2.06494 2.04004 2.65808 2.50795 2.03893 2.61744 2.54186 2.53555 2.70585 2.88309 2.77048 2.56329 2.56320 1.70985 1.88221 1.93210 1.88233 1.94184 1.88102 1.94186 2.25783 2.10422 1.92114 2.27725 2.11770 1.88824 2.23310 2.23201 1.81808 1.87447 1.51133 1.92285 2.40535 1.95498 1.70667 2.02740 2.02771 1.81561 1.81601 2.00950 1.71281 2.53899 3.38580 3.14168 3.13186 -0.01051 -1.05867 2.08215 1.03904 -2.10333 -0.00086 3.14137 3.14094 -0.00002 -3.14141 -0.00001 0.00098 -3.14125 -3.14093 0.00003 3.14128 -0.00169 -0.00004 3.14018 0.00003 -3.14057 3.14154 0.00094 -0.00100 -3.14123 -1.22383 1.22398 -0.00103 1.91637 -1.91900 0.00046 -2.08568 2.08706 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 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 -0.00000 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 -0.00001 -0.00065 -0.00067 -0.00065 -0.00067 -0.00064 -0.00067 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00065 -0.00067 -0.00065 -0.00067 -0.00064 -0.00067 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 2.06226 2.06504 2.82808 2.06495 2.04004 2.65808 2.50795 2.03893 2.61745 2.54185 2.53555 2.70585 2.88309 2.77048 2.56329 2.56320 1.70985 1.88221 1.93209 1.88233 1.94186 1.88101 1.94186 2.25782 2.10422 1.92114 2.27725 2.11769 1.88824 2.23310 2.23201 1.81808 1.87447 1.51133 1.92285 2.40535 1.95498 1.70667 2.02740 2.02771 1.81561 1.81601 2.00950 1.71281 2.53899 3.38580 3.14166 3.13121 -0.01118 -1.05932 2.08147 1.03839 -2.10400 -0.00089 3.14136 3.14093 -0.00001 -3.14140 -0.00001 0.00101 -3.14123 -3.14091 0.00003 3.14126 -0.00167 -0.00004 3.14021 0.00003 -3.14059 3.14155 0.00094 -0.00100 -3.14126 -1.22385 1.22396 -0.00103 1.91638 -1.91899 0.00046 -2.08568 2.08705 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001068 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.446274e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 11 12 2 3 8 16 6 8 9 7 8 10 10 13 11 12 14 15 13 1.0913 1.0928 1.4966 1.0927 1.0795 1.4066 1.3272 1.079 1.3851 1.3451 1.3418 1.4319 1.5257 1.4661 1.3564 1.3564 0.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 10 5 5 9 10 10 10 12 12 14 11 9 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 10 10 10 11 11 11 11 11 11 12 13 3 8 16 8 16 16 8 9 9 8 10 10 4 5 5 10 13 9 11 11 12 14 15 14 15 15 13 12 107.8429 110.7009 107.8498 111.2595 107.7743 111.2602 129.3639 120.5632 110.0729 130.4768 121.3351 108.1881 127.9469 127.8847 104.1684 107.3993 86.5927 110.1713 137.8164 112.0122 97.7849 116.1614 116.1794 104.0268 104.0496 115.1357 98.1368 145.4734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 4 9 13 10 -1 193.992 -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 2 2 3 3 16 16 6 6 9 9 6 8 7 7 10 10 7 7 8 8 4 4 13 13 10 5 5 5 9 9 9 10 14 15 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 11 11 11 11 11 11 12 12 12 4 5 4 5 4 5 1 5 1 5 10 10 1 4 1 4 9 11 9 11 5 11 5 11 12 12 14 15 12 14 15 13 13 13 179.4422 -0.6024 -60.6571 119.2983 59.5324 -120.5122 -0.0492 179.987 179.9628 -0.0009 -179.9895 -0.0003 0.0559 -179.9803 -179.962 0.0018 179.9819 -0.0969 -0.0021 179.919 0.0015 -179.9414 179.9967 0.0539 -0.0572 -179.9794 -70.1202 70.1291 -0.0593 109.7999 -109.9507 0.0266 -119.5004 119.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0.000000 1.091302 0.000000 1.092768 1.765188 0.000000 2.609046 3.476291 2.960668 0.000000 2.589199 2.733849 3.293582 2.202443 0.000000 3.031325 4.053838 3.147943 1.079542 3.263181 0.000000 3.026024 2.757058 3.766005 3.267420 1.078955 4.312346 0.000000 1.496556 2.141321 2.149368 1.406597 1.385092 2.251688 2.241170 0.000000 3.691944 4.364728 4.122495 1.327152 2.203240 2.093748 3.220012 2.240817 0.000000 3.669707 4.017381 4.261534 2.150957 1.345093 3.173312 2.117283 2.211521 1.341756 0.000000 5.169985 5.412733 5.754817 3.539101 2.679220 4.457151 3.038453 3.732766 2.379594 1.525665 0.000000 5.762373 6.239314 6.238398 3.563981 3.599088 4.210278 4.243257 4.265873 2.236898 2.254547 1.466073 0.000000 5.089282 5.676750 5.522009 2.738514 3.194771 3.317172 4.017187 3.607724 1.431874 1.903208 1.828541 0.904815 0.000000 5.832427 5.972289 6.268230 4.394182 3.359657 5.302951 3.496360 4.477213 3.309802 2.447946 1.356437 2.225599 2.718931 0.000000 5.834083 5.969622 6.586447 4.395874 3.359975 5.304919 3.495702 4.478460 3.311104 2.448142 1.356386 2.225904 2.719698 2.289697 0.000000 1.092720 1.765226 1.765564 2.954156 3.299756 3.135609 3.776262 2.149340 4.119877 4.264671 5.759630 6.239074 5.520641 6.589002 6.278603 0.000000 3.9026189 0.8881987 0.8483131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,14,15,9,10;13/E:(6,7);/CRV:2.3,3.3,4.3,5.4,8.2;/rA:16nCHHC3C3HHC3N2NB4HH0FFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;;s11;s11;s1;/rC:1.5193,5.888,-.8284;2.3751,5.3791,-.3816;1.2447,6.7188,-.1738;1.0156,7.0561,-3.1063;3.0497,6.2406,-2.8869;-.0111,7.3674,-2.9866;3.979,5.7811,-2.5878;1.8503,6.3692,-2.2063;1.6719,7.3128,-4.2309;2.9106,6.8153,-4.0951;3.7628,7.0556,-5.3375;2.7548,7.7591,-6.1366;2.0778,7.7372,-5.5368;4.7678,7.9573,-5.2082;4.0638,5.9596,-6.0779;.6826,5.1853,-.8444; 0.000000 1.091302 0.000000 1.092768 1.765188 0.000000 2.609046 3.476291 2.960668 0.000000 2.589199 2.733849 3.293582 2.202443 0.000000 3.031325 4.053838 3.147943 1.079542 3.263181 0.000000 3.026024 2.757058 3.766005 3.267420 1.078955 4.312346 0.000000 1.496556 2.141321 2.149368 1.406597 1.385092 2.251688 2.241170 0.000000 3.691944 4.364728 4.122495 1.327152 2.203240 2.093748 3.220012 2.240817 0.000000 3.669707 4.017381 4.261534 2.150957 1.345093 3.173312 2.117283 2.211521 1.341756 0.000000 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|10 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|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 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 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0.28598 0.89505 0.52755 0.58792 0.63942 0.74935 0.20516 0.45764 0.38970 -0.17331 0.01301 0.00622 -0.03164 0.01131 0.00946 0.00587 0.00836 0.01137 1.09535 0.89599 0.24586 0.27429 0.27328 0.86238 0.58186 0.62778 0.62259 0.64177 0.27603 0.46040 0.32437 -0.08585 0.12100 -0.01145 0.00021 0.00998 0.01108 0.00540 0.00934 0.00824 1.13259 0.85484 0.14708 0.15624 0.14654 0.63118 0.33137 0.31427 0.32919 -0.03098 0.09650 0.10825 0.07155 -0.00452 0.00210 0.01239 0.00333 0.05560 0.06874 0.06638 0.07174 0.08333 0.26202 0.59135 0.17275 -0.05057 0.00623 0.00169 0.00741 0.19519 0.43058 0.06693 0.05333 0.02060 0.00384 0.02501 1.07784 0.91686 0.38032 0.38813 0.41217 1.07578 0.77336 0.78451 0.81727 0.87672 0.51681 0.54137 0.62184 -0.16833 0.00831 0.03181 0.03200 0.00056 0.00051 0.00038 0.00085 0.00165 1.07784 0.91686 0.41003 0.37615 0.39443 1.07578 0.81469 0.76811 0.79234 0.87671 0.61189 0.49970 0.56838 -0.16823 0.02849 0.01605 0.02751 0.00055 0.00034 0.00145 0.00089 0.00072 0.26988 0.48193 0.04579 0.00469 0.00979 0.00857 0.00453 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H C C H H C N N B H H F F H -1.035491 0.175261 0.175276 -0.139879 -0.047326 0.247401 0.248165 0.134630 -0.067527 -0.249892 0.352304 0.009118 0.204513 -0.090694 -0.090680 0.174820 -0.00000 alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.491323 -0.463356 -0.403559 -0.365644 -0.340803 0.039661 0.052621 0.052720 0.061331 0.069481 3.102045 1.473731 1.904947 1.554802 1.376311 0.132906 0.126115 1.617277 0.175246 0.219552 4.890692558937D+02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7979 -0.4331 3.2659 4.3223 -67.7552 -60.5241 -75.5939 -23.1760 22.5799 19.6984 0.2025 7.4337 -7.6362 -23.1760 22.5799 19.6984 -499.3434 -1165.3866 719.4381 -334.2645 -480.7792 309.5124 -279.0638 -482.7600 323.5633 157.3835 -3167.0783 -15660.2826 -6030.5753 -3524.6131 2353.4268 -4489.9649 4954.5932 2589.0176 4736.9207 -3937.1181 -2055.3581 -4043.5716 2179.9379 1741.0358 -1858.0035 0 -490.7409771 5.846E-10 9.613E-7 0.1505618,5.5267571,-5.6773189,-17.2307534,16.7875929,14.6452924 C01 [X(C4H7B1F2N2)] -1.1007672 -0.1703771 1.2849119 -0.000000405 0.000001951 -0.000000419 -0.000001644 0.000000255 -0.000000718 -0.000001055 0.000000348 0.000000310 0.000000789 0.000000890 -0.000000651 0.000000265 0.000000423 -0.000001074 0.000000279 0.000001249 -0.000000705 -0.000000630 -0.000000753 0.000000348 0.000000207 0.000000454 0.000000666 0.000000412 -0.000000201 -0.000000791 0.000000457 -0.000000330 0.000000631 0.000001233 -0.000000749 0.000000428 0.000001228 -0.000000260 0.000000242 0.000001147 0.000000024 -0.000000133 0.000001169 -0.000001244 0.000000721 0.000000448 -0.000000915 0.000000503 -0.000003901 -0.000001143 0.000000643 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,14,15,9,10;13/E:(6,7);/CRV:2.3,3.3,4.3,5.4,8.2;/rA:16nCHHC3C3HHC3N2NB4HH0FFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;;s11;s11;s1;/rC:1.5193,5.888,-.8284;2.3751,5.3791,-.3816;1.2447,6.7188,-.1738;1.0156,7.0561,-3.1063;3.0497,6.2406,-2.8869;-.0111,7.3674,-2.9866;3.979,5.7811,-2.5878;1.8503,6.3692,-2.2063;1.6719,7.3128,-4.2309;2.9106,6.8153,-4.0951;3.7628,7.0556,-5.3375;2.7548,7.7591,-6.1366;2.0778,7.7372,-5.5368;4.7678,7.9573,-5.2082;4.0638,5.9596,-6.0779;.6826,5.1853,-.8444; Gaussian 16 RwB97XD Gen 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 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,14,15,9,10;13/E:(6,7);/CRV:2.3,3.3,4.3,5.4,8.2;/rA:16nCHHC3C3HHC3N2NB4HH0FFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;;s11;s11;s1;/rC:1.5193,5.888,-.8284;2.3751,5.3791,-.3816;1.2447,6.7188,-.1738;1.0156,7.0561,-3.1063;3.0497,6.2406,-2.8869;-.0111,7.3674,-2.9866;3.979,5.7811,-2.5878;1.8503,6.3692,-2.2063;1.6719,7.3128,-4.2309;2.9106,6.8153,-4.0951;3.7628,7.0556,-5.3375;2.7548,7.7591,-6.1366;2.0778,7.7372,-5.5368;4.7678,7.9573,-5.2082;4.0638,5.9596,-6.0779;.6826,5.1853,-.8444; MePBF2 TS1 ESP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 0.000000 1.091302 0.000000 1.092768 1.765188 0.000000 2.609046 3.476291 2.960668 0.000000 2.589199 2.733849 3.293582 2.202443 0.000000 3.031325 4.053838 3.147943 1.079542 3.263181 0.000000 3.026024 2.757058 3.766005 3.267420 1.078955 4.312346 0.000000 1.496556 2.141321 2.149368 1.406597 1.385092 2.251688 2.241170 0.000000 3.691944 4.364728 4.122495 1.327152 2.203240 2.093748 3.220012 2.240817 0.000000 3.669707 4.017381 4.261534 2.150957 1.345093 3.173312 2.117283 2.211521 1.341756 0.000000 5.169985 5.412733 5.754817 3.539101 2.679220 4.457151 3.038453 3.732766 2.379594 1.525665 0.000000 5.762373 6.239314 6.238398 3.563981 3.599088 4.210278 4.243257 4.265873 2.236898 2.254547 1.466073 0.000000 5.089282 5.676750 5.522009 2.738514 3.194771 3.317172 4.017187 3.607724 1.431874 1.903208 1.828541 0.904815 0.000000 5.832427 5.972289 6.268230 4.394182 3.359657 5.302951 3.496360 4.477213 3.309802 2.447946 1.356437 2.225599 2.718931 0.000000 5.834083 5.969622 6.586447 4.395874 3.359975 5.304919 3.495702 4.478460 3.311104 2.448142 1.356386 2.225904 2.719698 2.289697 0.000000 1.092720 1.765226 1.765564 2.954156 3.299756 3.135609 3.776262 2.149340 4.119877 4.264671 5.759630 6.239074 5.520641 6.589002 6.278603 0.000000 3.9026189 0.8881987 0.8483131 PT34.300S Thu Mar 4 11:08:26 2021 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] GINC-IRENE3544 ZOUBRITL 2021-03-04T00:00:00.000 0 MePBF2 TS1 ESP 0 1 Version=ES64L-G16RevC.01 HF=-490.7409771 RMSD=5.846e-10 RMSF=9.613e-07 Dipole=-1.1007672,-0.1703771,1.2849119 Quadrupole=0.1505618,5.5267571,-5.6773189,-17.2307534,16.7875929,14.6452924 PG=C01 [X(C4H7B1F2N2)] NImag=0 0.00000041,-0.00000195,0.00000042,0.00000164,-0.00000026,0.00000072,0.00000106,-0.00000035,-0.00000031,-0.00000079,-0.00000089,0.00000065,-0.00000027,-0.00000042,0.00000107,-0.00000028,-0.00000125,0.00000070,0.00000063,0.00000075,-0.00000035,-0.00000021,-0.00000045,-0.00000067,-0.00000041,0.00000020,0.00000079,-0.00000046,0.00000033,-0.00000063,-0.00000123,0.00000075,-0.00000043,-0.00000123,0.00000026,-0.00000024,-0.00000115,-0.00000002,0.00000013,-0.00000117,0.00000124,-0.00000072,-0.00000045,0.00000091,-0.00000050,0.00000390,0.00000114,-0.00000064 0 1.5193078661 5.888005786 -0.8283748793 0 2.3750674839 5.3790981564 -0.3815776379 0 1.2446620848 6.7188427548 -0.1738352829 0 1.0156121356 7.0561133128 -3.1062983625 0 3.0496957743 6.2405592431 -2.8869105514 0 -0.0111362231 7.3673724618 -2.9866494131 0 3.9789822061 5.7811313481 -2.587750342 0 1.850254707 6.3692084522 -2.2062713949 0 1.6719286878 7.3128365071 -4.2308762434 0 2.9105915193 6.8152625548 -4.0950661617 0 3.7627696224 7.0555714681 -5.3375229587 0 2.754845268 7.7590549821 -6.1366291796 0 2.0777796537 7.7372322793 -5.5367995591 0 4.767789346 7.9573049874 -5.2081668335 0 4.0637671781 5.9596329087 -6.0778624749 0 0.6826485099 5.1853094771 -0.844382305 Gaussian 16 GINC-IRENE3272 ZOUBRITL MePBF2 TS1 ES64L-G16RevC.01 1-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(ts,noeigentest,nofreeze,calcfc) freq wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 124.8640064 0 1 AuxInfo=1/0/N:1,4,5,8,11,14,15,9,10;13/E:(6,7);/CRV:2.3,3.3,4.3,5.4,8.2;/rA:16nCHHC3C3HHC3N2NB4HH0FFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;;s11;s11;s1;/rC:1.5121,5.8628,-.8312;2.4101,5.8036,-.2187;.8312,6.5754,-.3561;1.0514,7.1246,-3.0664;3.0465,6.1893,-2.9118;.0467,7.4918,-2.9127;3.9467,5.6639,-2.6345;1.8678,6.374,-2.2016;1.6982,7.37,-4.2013;2.9114,6.7993,-4.1027;3.7582,7.0182,-5.3603;2.7556,7.8049,-6.1035;2.0888,7.8073,-5.4939;4.808,7.8546,-5.226;3.9644,5.928,-6.1282;1.0174,4.915,-.8761; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MePBF2_TS1_WB97XD_TZ.log nprocshared=64 mem=30GB chk=MePBF2_TS1_WB97XD_TZ.chk # opt=(ts,noeigentest,nofreeze,calcfc) freq wb97xd/genECP scrf=(solven 1/5=1,6=300,10=4,11=1,18=20,26=3,29=2000,38=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=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,10=4,11=1,18=20,26=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 1/5=1,6=300,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MePBF2 TS1 Add virtual bond connecting atoms H13 and H12 Dist= 1.71D+00. Add virtual bond connecting atoms H12 and B11 Dist= 2.79D+00. Add virtual bond connecting atoms H13 and N9 Dist= 2.68D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 11 12 2 3 8 16 6 8 9 7 8 10 10 13 11 12 14 15 13 1.0886 1.0941 1.5052 1.07 1.0807 1.4064 1.3291 1.0785 1.3885 1.3449 1.3443 1.4194 1.5318 1.4753 1.349 1.3493 0.9035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 10 5 5 9 10 10 10 12 12 14 11 9 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 10 10 10 11 11 11 11 11 11 12 13 3 8 16 8 16 16 8 9 9 8 10 10 4 5 5 10 13 9 11 11 12 14 15 14 15 15 13 12 107.7227 109.6214 110.9042 108.7338 107.8985 111.8338 129.308 120.7429 109.9482 129.9282 122.1722 107.899 127.1538 128.3961 104.4313 107.3482 87.0921 110.3729 137.4172 112.2098 96.5543 115.9129 115.8693 104.3806 104.3607 116.0181 99.3857 144.7575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 4 4 9 9 13 13 10 10 -1 -2 194.4403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2718 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 2 2 3 3 16 16 6 6 9 9 6 8 7 7 10 10 7 7 8 8 4 4 13 13 10 5 5 5 9 9 9 10 14 15 11 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 11 11 11 11 11 11 12 12 12 13 4 5 4 5 4 5 1 5 1 5 10 10 1 4 1 4 9 11 9 11 5 11 5 11 12 12 14 15 12 14 15 13 13 13 9 -150.144 31.6826 -32.6174 149.2092 86.4266 -91.7469 1.6219 -179.8562 -178.7117 -0.1898 179.8132 0.1136 -1.0279 -179.5248 178.689 0.1922 179.6096 -0.5183 -0.134 179.7382 0.0127 -179.8939 179.7409 -0.1657 -0.0062 -179.6278 -70.1305 70.9106 0.2428 109.7401 -109.2189 -0.2033 -119.1218 118.6634 0.1693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03712 0.00013 0.00217 0.00347 0.00651 0.01061 0.01651 0.02311 0.03758 0.04003 0.05026 0.05034 0.05346 0.05703 0.05939 0.09065 0.09406 0.10206 0.11100 0.11441 0.12209 0.12579 0.13293 0.15308 0.15568 0.17082 0.21429 0.23438 0.25147 0.30535 0.33833 0.34920 0.35010 0.35410 0.36935 0.37675 0.38308 0.39422 0.42624 0.43950 0.46318 0.56383 1.431112173e-13 0.00000000e+00 Linear search 1 2 0.00023380 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.06226 2.06503 2.82808 2.06494 2.04004 2.65808 2.50795 2.03893 2.61744 2.54186 2.53555 2.70585 2.88309 2.77048 2.56329 2.56320 1.70985 1.88221 1.93210 1.88233 1.94184 1.88102 1.94186 2.25783 2.10422 1.92114 2.27725 2.11770 1.88824 2.23310 2.23201 1.81808 1.87447 1.51133 1.92285 2.40535 1.95498 1.70667 2.02740 2.02771 1.81561 1.81601 2.00950 1.71281 2.53899 3.38580 3.14168 3.13186 -0.01051 -1.05867 2.08215 1.03904 -2.10333 -0.00086 3.14137 3.14094 -0.00002 -3.14141 -0.00001 0.00098 -3.14125 -3.14093 0.00003 3.14128 -0.00169 -0.00004 3.14018 0.00003 -3.14057 3.14154 0.00094 -0.00100 -3.14123 -1.22383 1.22398 -0.00103 1.91637 -1.91900 0.00046 -2.08568 2.08706 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 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 -0.00001 -0.00066 -0.00069 -0.00067 -0.00070 -0.00066 -0.00069 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00066 -0.00069 -0.00067 -0.00070 -0.00066 -0.00069 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 2.06226 2.06504 2.82808 2.06495 2.04004 2.65808 2.50795 2.03893 2.61745 2.54185 2.53555 2.70585 2.88309 2.77048 2.56329 2.56320 1.70985 1.88221 1.93209 1.88233 1.94185 1.88101 1.94186 2.25782 2.10422 1.92114 2.27725 2.11769 1.88824 2.23309 2.23201 1.81808 1.87447 1.51133 1.92285 2.40535 1.95498 1.70667 2.02740 2.02771 1.81561 1.81601 2.00950 1.71281 2.53899 3.38580 3.14166 3.13119 -0.01121 -1.05933 2.08145 1.03837 -2.10403 -0.00089 3.14136 3.14092 -0.00001 -3.14140 -0.00001 0.00101 -3.14124 -3.14090 0.00003 3.14126 -0.00168 -0.00004 3.14021 0.00003 -3.14059 3.14155 0.00094 -0.00100 -3.14126 -1.22385 1.22396 -0.00103 1.91638 -1.91900 0.00046 -2.08568 2.08705 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001105 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.402025e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 11 12 2 3 8 16 6 8 9 7 8 10 10 13 11 12 14 15 13 1.0913 1.0928 1.4966 1.0927 1.0795 1.4066 1.3272 1.079 1.3851 1.3451 1.3418 1.4319 1.5257 1.4661 1.3564 1.3564 0.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 10 5 5 9 10 10 10 12 12 14 11 9 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 10 10 10 11 11 11 11 11 11 12 13 3 8 16 8 16 16 8 9 9 8 10 10 4 5 5 10 13 9 11 11 12 14 15 14 15 15 13 12 107.8429 110.7009 107.8498 111.2595 107.7743 111.2602 129.3639 120.5632 110.0729 130.4768 121.3351 108.1881 127.9469 127.8847 104.1684 107.3993 86.5927 110.1713 137.8164 112.0122 97.7849 116.1614 116.1794 104.0268 104.0496 115.1357 98.1368 145.4734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 4 9 13 10 -1 193.992 -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 2 2 3 3 16 16 6 6 9 9 6 8 7 7 10 10 7 7 8 8 4 4 13 13 10 5 5 5 9 9 9 10 14 15 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 11 11 11 11 11 11 12 12 12 4 5 4 5 4 5 1 5 1 5 10 10 1 4 1 4 9 11 9 11 5 11 5 11 12 12 14 15 12 14 15 13 13 13 179.4422 -0.6024 -60.6571 119.2983 59.5324 -120.5122 -0.0492 179.987 179.9628 -0.0009 -179.9895 -0.0003 0.0559 -179.9803 -179.962 0.0018 179.9819 -0.0969 -0.0021 179.919 0.0015 -179.9414 179.9967 0.0539 -0.0572 -179.9794 -70.1202 70.1291 -0.0593 109.7999 -109.9507 0.0266 -119.5004 119.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 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 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,14,15,9,10;13/E:(6,7);/CRV:2.3,3.3,4.3,5.4,8.2;/rA:16nCHHC3C3HHC3N2NB4HH0FFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;;s11;s11;s1;/rC:1.5121,5.8628,-.8312;2.41,5.8036,-.2187;.8312,6.5753,-.3561;1.0515,7.1246,-3.0664;3.0465,6.1893,-2.9118;.0467,7.4918,-2.9127;3.9467,5.6639,-2.6345;1.8678,6.374,-2.2016;1.6982,7.37,-4.2013;2.9114,6.7993,-4.1027;3.7581,7.0182,-5.3603;2.7556,7.8049,-6.1035;2.0887,7.8073,-5.4939;4.808,7.8546,-5.226;3.9644,5.928,-6.1282;1.0174,4.915,-.8761; 0.000000 1.088571 0.000000 1.094149 1.762752 0.000000 2.607785 3.420600 2.774171 0.000000 2.605706 2.794031 3.404133 2.208838 0.000000 3.022148 3.961412 2.826857 1.080734 3.270365 0.000000 3.036201 2.866505 3.965863 3.271491 1.078547 4.316067 0.000000 1.505228 2.133344 2.126212 1.406350 1.388473 2.251993 2.239071 0.000000 3.696423 4.338352 4.020996 1.329053 2.207882 2.098298 3.228195 2.240441 0.000000 3.679367 4.040842 4.291202 2.153868 1.344870 3.178414 2.125236 2.210053 1.344343 0.000000 5.185755 5.452404 5.814201 3.549548 2.681171 4.471019 3.049530 3.737093 2.389646 1.531786 0.000000 5.754577 6.225424 6.184465 3.548339 3.589164 4.197329 4.246994 4.249805 2.219387 2.244726 1.475306 0.000000 5.084740 5.652114 5.431053 2.726690 3.194189 3.306432 4.027738 3.597621 1.419415 1.904833 1.851353 0.903463 0.000000 5.843297 5.918597 6.416155 4.394124 3.351362 5.305954 3.500960 4.470334 3.309942 2.443842 1.349040 2.232721 2.732858 0.000000 5.837474 6.111802 6.599485 4.392200 3.355039 5.304087 3.503776 4.473617 3.305736 2.443497 1.349323 2.232638 2.729843 2.288568 0.000000 1.070000 1.777943 1.749764 3.111381 3.144022 3.424798 3.497637 2.146770 4.188903 4.189114 5.660620 6.220803 5.553127 6.475406 6.107004 0.000000 3.9103446 0.8876333 0.8480198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,14,15,9,10;13/E:(6,7);/CRV:2.3,3.3,4.3,5.4,8.2;/rA:16nCHHC3C3HHC3N2NB4HH0FFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;;s11;s11;s1;/rC:1.5193,5.888,-.8284;2.3751,5.3791,-.3816;1.2447,6.7188,-.1738;1.0156,7.0561,-3.1063;3.0497,6.2406,-2.8869;-.0111,7.3674,-2.9866;3.979,5.7811,-2.5878;1.8503,6.3692,-2.2063;1.6719,7.3128,-4.2309;2.9106,6.8153,-4.0951;3.7628,7.0556,-5.3375;2.7548,7.7591,-6.1366;2.0778,7.7372,-5.5368;4.7678,7.9573,-5.2082;4.0638,5.9596,-6.0779;.6826,5.1853,-.8444; 0.000000 1.091302 0.000000 1.092768 1.765188 0.000000 2.609046 3.476291 2.960668 0.000000 2.589199 2.733849 3.293582 2.202443 0.000000 3.031325 4.053838 3.147943 1.079542 3.263181 0.000000 3.026024 2.757058 3.766005 3.267420 1.078955 4.312346 0.000000 1.496556 2.141321 2.149368 1.406597 1.385092 2.251688 2.241170 0.000000 3.691944 4.364728 4.122495 1.327152 2.203240 2.093748 3.220012 2.240817 0.000000 3.669707 4.017381 4.261534 2.150957 1.345093 3.173312 2.117283 2.211521 1.341756 0.000000 5.169985 5.412733 5.754817 3.539101 2.679220 4.457151 3.038453 3.732766 2.379594 1.525665 0.000000 5.762373 6.239314 6.238398 3.563981 3.599088 4.210278 4.243257 4.265873 2.236898 2.254547 1.466073 0.000000 5.089282 5.676750 5.522009 2.738514 3.194771 3.317172 4.017187 3.607724 1.431874 1.903208 1.828541 0.904815 0.000000 5.832427 5.972289 6.268230 4.394182 3.359657 5.302951 3.496360 4.477213 3.309802 2.447946 1.356437 2.225599 2.718931 0.000000 5.834083 5.969622 6.586447 4.395874 3.359975 5.304919 3.495702 4.478460 3.311104 2.448142 1.356386 2.225904 2.719698 2.289697 0.000000 1.092720 1.765226 1.765564 2.954156 3.299756 3.135609 3.776262 2.149340 4.119877 4.264671 5.759630 6.239074 5.520641 6.589002 6.278603 0.000000 3.9026189 0.8881987 0.8483131 -10.32967 -10.30616 -10.28946 -6.97707 -1.32376 -1.29422 -1.18196 -0.93773 -0.92411 -0.82733 -0.71752 -0.70752 -0.68209 -0.64420 -0.61624 -0.59696 -0.56866 -0.55953 -0.52625 -0.52425 -0.51526 -0.51035 -0.50723 -0.49379 -0.49256 -0.46232 -0.40095 -0.36553 -0.34042 0.03996 0.05167 0.05303 0.06138 0.06812 0.07766 0.08236 0.08826 0.09656 0.09810 0.11191 0.11382 0.12078 0.13044 0.13781 0.14469 0.15273 0.15942 0.16313 0.16911 0.17270 0.18049 0.18857 0.19224 0.20709 0.21245 0.21639 0.22488 0.23678 0.24420 0.24927 0.26139 0.26746 0.28130 0.29018 0.29498 0.29934 0.30552 0.30860 0.32051 0.33739 0.33947 0.34493 0.35630 0.36758 0.37395 0.37641 0.38191 0.39073 0.40327 0.41292 0.42750 0.43909 0.44233 0.45829 0.46461 0.48925 0.51918 0.52620 0.53558 0.55511 0.55875 0.56412 0.57438 0.58123 0.62210 0.63829 0.64447 0.65114 0.66047 0.67653 0.68326 0.70950 0.72643 0.73692 0.75996 0.78584 0.79469 0.81108 0.83927 0.85756 0.89745 0.91172 0.91539 0.92459 0.93295 0.94575 0.98127 1.00129 1.01663 1.04558 1.06745 1.08494 1.10937 1.15779 1.17419 1.22007 1.23610 1.27112 1.27867 1.33421 1.36896 1.37176 1.38485 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-0.00532 0.00974 0.00562 -0.00173 0.00339 0.00006 -0.00022 0.00355 0.00127 0.00046 -0.00093 -0.00161 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 10 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 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 F 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|10 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|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 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 1.10421 0.88504 0.22180 0.22257 0.20591 0.72955 0.52437 0.52585 0.50743 0.47258 0.33115 0.32702 0.21809 0.46584 0.03243 0.02140 0.09442 0.01061 0.01100 0.00791 0.00560 0.00954 0.27112 0.48362 0.05393 0.00332 0.01021 0.00512 0.00781 0.26984 0.48501 0.05553 0.00146 0.00812 0.00818 0.00658 1.10443 0.88468 0.22941 0.19581 0.21144 0.75942 0.51617 0.47969 0.48734 0.46772 0.19587 0.28984 0.12645 0.08807 0.01637 0.02129 0.02343 0.02208 0.02038 0.01377 0.01198 0.01107 1.10441 0.88467 0.23785 0.19442 0.20507 0.75613 0.52985 0.47251 0.47737 0.47050 0.20347 0.27792 0.11271 -0.10078 0.06172 0.03088 0.01810 0.02296 0.01574 0.01707 0.01009 0.01290 0.26996 0.48911 0.02659 -0.05809 0.01407 0.00682 0.00396 0.26920 0.48855 0.02432 -0.05557 0.01236 0.00856 0.00488 1.10436 0.88486 0.21926 0.19563 0.22210 0.75045 0.51106 0.48242 0.51262 0.41813 0.23371 0.34685 0.30209 -0.38153 -0.14782 -0.04643 0.26059 0.01517 0.02224 0.01327 0.01024 0.00997 1.09564 0.89573 0.22168 0.25710 0.28457 0.89517 0.52926 0.58853 0.63711 0.74754 0.21864 0.44828 0.38639 -0.14537 0.01186 0.00686 -0.03112 0.01148 0.00886 0.00609 0.00822 0.01141 1.09536 0.89598 0.24722 0.27109 0.27385 0.86287 0.58413 0.62170 0.62360 0.64555 0.28855 0.44566 0.33086 -0.10279 0.11263 -0.01326 0.00580 0.00991 0.01072 0.00544 0.00958 0.00823 1.13256 0.85484 0.14946 0.15491 0.14828 0.63016 0.33061 0.31194 0.32884 -0.02256 0.09779 0.10921 0.07093 -0.00316 0.00220 0.01269 0.00222 0.05859 0.07017 0.06511 0.07056 0.08370 0.26274 0.59457 0.18189 -0.05208 0.00607 0.00187 0.00714 0.19583 0.43029 0.06478 0.05427 0.02000 0.00401 0.02626 1.07784 0.91686 0.37782 0.39097 0.41234 1.07561 0.77050 0.78867 0.81788 0.87546 0.50376 0.54989 0.62038 -0.17337 0.00607 0.03192 0.03156 0.00057 0.00057 0.00035 0.00091 0.00165 1.07784 0.91686 0.41188 0.37583 0.39341 1.07558 0.81766 0.76798 0.79136 0.87573 0.61567 0.49698 0.56156 -0.17268 0.03013 0.01380 0.02676 0.00058 0.00033 0.00156 0.00093 0.00065 0.27641 0.47841 0.03387 0.00515 0.00722 0.01169 0.00491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H C C H H C N N B H H F F H -0.934318 0.164869 0.165285 -0.176724 -0.015559 0.247589 0.247704 0.060738 -0.093940 -0.232693 0.340940 -0.002216 0.204576 -0.078210 -0.080378 0.182337 -0.00000 -2.6681 -0.4159 3.3150 4.2756 -66.9794 -59.6670 -76.5794 -22.4148 21.8015 19.8690 0.7626 8.0749 -8.8375 -22.4148 21.8015 19.8690 -495.1049 -1149.1695 729.7570 -328.0974 -474.8283 304.6610 -276.1623 -487.6052 321.2188 152.0998 -3139.4490 -15434.3994 -6129.3434 -3485.5581 2328.0579 -4417.6257 4887.9143 2587.9650 4788.0150 -3882.7254 -2027.2139 -4058.6220 2143.7544 1696.5611 -1831.8497 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1015180162. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 1.42D-14 1.96D-09 XBig12= 9.37D-02 7.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.42D-14 1.96D-09 XBig12= 6.11D-03 2.53D-02. 45 vectors produced by pass 2 Test12= 1.42D-14 1.96D-09 XBig12= 1.15D-04 2.19D-03. 45 vectors produced by pass 3 Test12= 1.42D-14 1.96D-09 XBig12= 1.60D-06 2.77D-04. 45 vectors produced by pass 4 Test12= 1.42D-14 1.96D-09 XBig12= 1.40D-08 1.61D-05. 45 vectors produced by pass 5 Test12= 1.42D-14 1.96D-09 XBig12= 8.71D-11 1.32D-06. 45 vectors produced by pass 6 Test12= 1.42D-14 1.96D-09 XBig12= 5.65D-13 1.00D-07. 15 vectors produced by pass 7 Test12= 1.42D-14 1.96D-09 XBig12= 3.73D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 330 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 90.247 -8.974 67.167 -9.617 -9.192 87.152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 1 1 6 6 1 1 6 7 7 5 1 1 9 9 1 0.005846458 0.022695269 -0.005526697 -0.000062903 -0.003659490 0.002491589 0.000605401 -0.001863286 0.001480152 0.002264750 -0.000338446 -0.000517202 -0.004903248 0.001370871 0.001328427 0.000829924 -0.000229876 -0.000165656 0.000899588 0.000594299 -0.001110610 -0.002385159 -0.003140566 0.001042594 0.002199508 -0.001584032 0.001614408 0.000003473 0.000131051 -0.000719488 -0.008001361 0.001804970 0.003528196 0.002365702 -0.000121749 -0.002045022 -0.000652857 -0.000277813 0.001295734 0.003877122 0.002083771 -0.000265265 0.001632591 -0.003028185 -0.002663963 -0.004518989 -0.014436789 0.000232803 0.022695269 0.004627588 8 -490.740977062 PT39636.700S Mon Mar 1 11:58:54 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 8 9 10 11 14 15 C C C C N N B F F -0.421828 0.070865 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|10 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|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 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 1.10422 0.88507 0.22133 0.21928 0.20704 0.72927 0.52396 0.52255 0.50911 0.47821 0.34091 0.32733 0.21816 0.54787 0.04536 0.01301 0.09778 0.01107 0.00723 0.01220 0.00336 0.01118 0.27044 0.48519 0.05078 -0.00467 0.00964 0.00701 0.00635 0.26986 0.48191 0.04541 0.00465 0.00566 0.00937 0.00785 1.10442 0.88468 0.23234 0.19274 0.21247 0.75880 0.51979 0.47593 0.48912 0.47035 0.18897 0.29359 0.12327 0.07968 0.01698 0.02126 -0.00402 0.02199 0.02065 0.01382 0.01254 0.01050 1.10442 0.88466 0.24021 0.19227 0.20515 0.75694 0.53177 0.47062 0.47669 0.46937 0.19597 0.28991 0.11413 -0.10292 0.06644 0.02690 0.04560 0.02335 0.01619 0.01677 0.01056 0.01234 0.27039 0.48940 0.02525 -0.05733 0.01441 0.00659 0.00388 0.26921 0.48853 0.02608 -0.05769 0.01278 0.00797 0.00497 1.10435 0.88485 0.22148 0.19392 0.22337 0.75034 0.51424 0.48034 0.51395 0.41437 0.22385 0.35501 0.29305 -0.38208 -0.16019 -0.04564 0.20867 0.01563 0.02238 0.01336 0.00952 0.01061 1.09564 0.89572 0.22077 0.25699 0.28598 0.89505 0.52755 0.58792 0.63942 0.74935 0.20516 0.45764 0.38970 -0.17331 0.01301 0.00622 -0.03164 0.01131 0.00946 0.00587 0.00836 0.01137 1.09535 0.89599 0.24586 0.27429 0.27328 0.86238 0.58186 0.62778 0.62259 0.64177 0.27603 0.46040 0.32437 -0.08585 0.12100 -0.01145 0.00021 0.00998 0.01108 0.00540 0.00934 0.00824 1.13259 0.85484 0.14708 0.15624 0.14654 0.63118 0.33137 0.31427 0.32919 -0.03098 0.09650 0.10825 0.07155 -0.00452 0.00210 0.01239 0.00333 0.05560 0.06874 0.06638 0.07174 0.08333 0.26202 0.59135 0.17275 -0.05057 0.00623 0.00169 0.00741 0.19519 0.43058 0.06693 0.05333 0.02060 0.00384 0.02501 1.07784 0.91686 0.38032 0.38813 0.41217 1.07578 0.77336 0.78451 0.81727 0.87672 0.51681 0.54137 0.62184 -0.16833 0.00831 0.03181 0.03200 0.00056 0.00051 0.00038 0.00085 0.00165 1.07784 0.91686 0.41003 0.37615 0.39443 1.07578 0.81469 0.76811 0.79234 0.87671 0.61189 0.49970 0.56838 -0.16823 0.02849 0.01605 0.02751 0.00055 0.00034 0.00145 0.00089 0.00072 0.26988 0.48193 0.04579 0.00469 0.00979 0.00857 0.00453 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H C C H H C N N B H H F F H -1.035491 0.175261 0.175276 -0.139879 -0.047326 0.247401 0.248165 0.134630 -0.067527 -0.249892 0.352304 0.009118 0.204513 -0.090694 -0.090680 0.174820 -0.00000 ./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 -0.491323 -0.463356 -0.403559 -0.365644 -0.340803 0.039661 0.052621 0.052720 0.061331 0.069481 3.102045 1.473731 1.904947 1.554802 1.376311 0.132906 0.126115 1.617277 0.175246 0.219552 4.890692558863D+02 -2.7979 -0.4331 3.2659 4.3223 -67.7552 -60.5241 -75.5939 -23.1760 22.5799 19.6984 0.2025 7.4337 -7.6362 -23.1760 22.5799 19.6984 -499.3434 -1165.3866 719.4381 -334.2645 -480.7792 309.5124 -279.0638 -482.7600 323.5633 157.3835 -3167.0783 -15660.2826 -6030.5754 -3524.6131 2353.4268 -4489.9650 4954.5932 2589.0176 4736.9207 -3937.1181 -2055.3582 -4043.5716 2179.9379 1741.0358 -1858.0035 0 -490.7409771 5.226E-9 9.615E-7 0.1505617,5.5267571,-5.6773188,-17.2307539,16.7875933,14.6452923 C01 [X(C4H7B1F2N2)] -1.1007672 -0.1703771 1.2849119 -0.000000403 0.000001952 -0.000000418 -0.000001645 0.000000255 -0.000000719 -0.000001055 0.000000347 0.000000309 0.000000792 0.000000892 -0.000000657 0.000000265 0.000000420 -0.000001071 0.000000280 0.000001250 -0.000000704 -0.000000630 -0.000000755 0.000000348 0.000000207 0.000000453 0.000000667 0.000000408 -0.000000200 -0.000000787 0.000000456 -0.000000329 0.000000630 0.000001235 -0.000000746 0.000000428 0.000001228 -0.000000260 0.000000242 0.000001146 0.000000024 -0.000000131 0.000001169 -0.000001244 0.000000721 0.000000448 -0.000000916 0.000000502 -0.000003902 -0.000001144 0.000000643 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,14,15,9,10;13/E:(6,7);/CRV:2.3,3.3,4.3,5.4,8.2;/rA:16nCHHC3C3HHC3N2NB4HH0FFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;;s11;s11;s1;/rC:1.5193,5.888,-.8284;2.3751,5.3791,-.3816;1.2447,6.7188,-.1738;1.0156,7.0561,-3.1063;3.0497,6.2406,-2.8869;-.0111,7.3674,-2.9866;3.979,5.7811,-2.5878;1.8503,6.3692,-2.2063;1.6719,7.3128,-4.2309;2.9106,6.8153,-4.0951;3.7628,7.0556,-5.3375;2.7548,7.7591,-6.1366;2.0778,7.7372,-5.5368;4.7678,7.9573,-5.2082;4.0638,5.9596,-6.0779;.6826,5.1853,-.8444; Gaussian 16 GINC-IRENE3272 ZOUBRITL MePBF2 TS1 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 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,14,15,9,10;13/E:(6,7);/CRV:2.3,3.3,4.3,5.4,8.2;/rA:16nCHHC3C3HHC3N2NB4HH0FFH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;;s11;s11;s1;/rC:1.5193,5.888,-.8284;2.3751,5.3791,-.3816;1.2447,6.7188,-.1738;1.0156,7.0561,-3.1063;3.0497,6.2406,-2.8869;-.0111,7.3674,-2.9866;3.979,5.7811,-2.5878;1.8503,6.3692,-2.2063;1.6719,7.3128,-4.2309;2.9106,6.8153,-4.0951;3.7628,7.0556,-5.3375;2.7548,7.7591,-6.1366;2.0778,7.7372,-5.5368;4.7678,7.9573,-5.2082;4.0638,5.9596,-6.0779;.6826,5.1853,-.8444; MePBF2 TS1 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 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 11 12 2 3 8 16 6 8 9 7 8 10 10 13 11 12 14 15 13 1.0913 1.0928 1.4966 1.0927 1.0795 1.4066 1.3272 1.079 1.3851 1.3451 1.3418 1.4319 1.5257 1.4661 1.3564 1.3564 0.9048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 10 5 5 9 10 10 10 12 12 14 11 9 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 10 10 10 11 11 11 11 11 11 12 13 3 8 16 8 16 16 8 9 9 8 10 10 4 5 5 10 13 9 11 11 12 14 15 14 15 15 13 12 107.8429 110.7009 107.8498 111.2595 107.7743 111.2602 129.3639 120.5632 110.0729 130.4768 121.3351 108.1881 127.9469 127.8847 104.1684 107.3993 86.5927 110.1713 137.8164 112.0122 97.7849 116.1614 116.1794 104.0268 104.0496 115.1357 98.1368 145.4734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 4 4 9 9 13 13 10 10 -1 -2 193.992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0048 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 2 2 3 3 16 16 6 6 9 9 6 8 7 7 10 10 7 7 8 8 4 4 13 13 10 5 5 5 9 9 9 10 14 15 11 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 11 11 11 11 11 11 12 12 12 13 4 5 4 5 4 5 1 5 1 5 10 10 1 4 1 4 9 11 9 11 5 11 5 11 12 12 14 15 12 14 15 13 13 13 9 179.4422 -0.6024 -60.6571 119.2983 59.5324 -120.5122 -0.0492 179.987 179.9628 -0.0009 -179.9895 -0.0003 0.0559 -179.9803 -179.962 0.0018 179.9819 -0.0969 -0.0021 179.919 0.0015 -179.9414 179.9967 0.0539 -0.0572 -179.9794 -70.1202 70.1291 -0.0593 109.7999 -109.9507 0.0266 -119.5004 119.5797 0.0194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03669 0.00014 0.00217 0.00344 0.00636 0.01078 0.01637 0.02313 0.03784 0.04060 0.05021 0.05140 0.05345 0.05754 0.05781 0.08974 0.09433 0.10252 0.11162 0.11360 0.12095 0.12464 0.13354 0.15092 0.15387 0.16881 0.21595 0.23767 0.25257 0.31315 0.33482 0.33802 0.34137 0.34638 0.35972 0.37139 0.37653 0.39676 0.41803 0.43588 0.46950 0.56803 R12 R17 R14 A29 A17 1 -0.73805 0.42085 -0.29592 0.17418 0.13362 A25 A24 A27 A19 A20 Angle between quadratic step and forces= 86.47 degrees. 1 2 0.00022608 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.06226 2.06503 2.82808 2.06494 2.04004 2.65808 2.50795 2.03893 2.61744 2.54186 2.53555 2.70585 2.88309 2.77048 2.56329 2.56320 1.70985 1.88221 1.93210 1.88233 1.94184 1.88102 1.94186 2.25783 2.10422 1.92114 2.27725 2.11770 1.88824 2.23310 2.23201 1.81808 1.87447 1.51133 1.92285 2.40535 1.95498 1.70667 2.02740 2.02771 1.81561 1.81601 2.00950 1.71281 2.53899 3.38580 3.14168 3.13186 -0.01051 -1.05867 2.08215 1.03904 -2.10333 -0.00086 3.14137 3.14094 -0.00002 -3.14141 -0.00001 0.00098 -3.14125 -3.14093 0.00003 3.14128 -0.00169 -0.00004 3.14018 0.00003 -3.14057 3.14154 0.00094 -0.00100 -3.14123 -1.22383 1.22398 -0.00103 1.91637 -1.91900 0.00046 -2.08568 2.08706 0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00065 -0.00067 -0.00065 -0.00067 -0.00064 -0.00067 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00065 -0.00067 -0.00065 -0.00067 -0.00064 -0.00067 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 2.06226 2.06504 2.82808 2.06495 2.04004 2.65808 2.50795 2.03893 2.61745 2.54185 2.53555 2.70585 2.88309 2.77048 2.56329 2.56320 1.70985 1.88221 1.93209 1.88233 1.94186 1.88101 1.94186 2.25782 2.10422 1.92114 2.27725 2.11769 1.88824 2.23310 2.23201 1.81808 1.87447 1.51133 1.92285 2.40535 1.95498 1.70667 2.02740 2.02771 1.81561 1.81601 2.00950 1.71281 2.53899 3.38580 3.14166 3.13121 -0.01118 -1.05932 2.08147 1.03839 -2.10400 -0.00089 3.14136 3.14093 -0.00001 -3.14140 -0.00001 0.00101 -3.14123 -3.14091 0.00003 3.14126 -0.00167 -0.00004 3.14021 0.00003 -3.14059 3.14155 0.00094 -0.00100 -3.14126 -1.22385 1.22396 -0.00103 1.91638 -1.91899 0.00046 -2.08568 2.08705 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001067 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.443628e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 11 12 2 3 8 16 6 8 9 7 8 10 10 13 11 12 14 15 13 1.0913 1.0928 1.4966 1.0927 1.0795 1.4066 1.3272 1.079 1.3851 1.3451 1.3418 1.4319 1.5257 1.4661 1.3564 1.3564 0.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 10 5 5 9 10 10 10 12 12 14 11 9 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 10 10 10 11 11 11 11 11 11 12 13 3 8 16 8 16 16 8 9 9 8 10 10 4 5 5 10 13 9 11 11 12 14 15 14 15 15 13 12 107.8429 110.7009 107.8498 111.2595 107.7743 111.2602 129.3639 120.5632 110.0729 130.4768 121.3351 108.1881 127.9469 127.8847 104.1684 107.3993 86.5927 110.1713 137.8164 112.0122 97.7849 116.1614 116.1794 104.0268 104.0496 115.1357 98.1368 145.4734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 4 9 13 10 -1 193.992 -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 2 2 3 3 16 16 6 6 9 9 6 8 7 7 10 10 7 7 8 8 4 4 13 13 10 5 5 5 9 9 9 10 14 15 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 8 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 11 11 11 11 11 11 12 12 12 4 5 4 5 4 5 1 5 1 5 10 10 1 4 1 4 9 11 9 11 5 11 5 11 12 12 14 15 12 14 15 13 13 13 179.4422 -0.6024 -60.6571 119.2983 59.5324 -120.5122 -0.0492 179.987 179.9628 -0.0009 -179.9895 -0.0003 0.0559 -179.9803 -179.962 0.0018 179.9819 -0.0969 -0.0021 179.919 0.0015 -179.9414 179.9967 0.0539 -0.0572 -179.9794 -70.1202 70.1291 -0.0593 109.7999 -109.9507 0.0266 -119.5004 119.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.091302 0.000000 1.092768 1.765188 0.000000 2.609046 3.476291 2.960668 0.000000 2.589199 2.733849 3.293582 2.202443 0.000000 3.031325 4.053838 3.147943 1.079542 3.263181 0.000000 3.026024 2.757058 3.766005 3.267420 1.078955 4.312346 0.000000 1.496556 2.141321 2.149368 1.406597 1.385092 2.251688 2.241170 0.000000 3.691944 4.364728 4.122495 1.327152 2.203240 2.093748 3.220012 2.240817 0.000000 3.669707 4.017381 4.261534 2.150957 1.345093 3.173312 2.117283 2.211521 1.341756 0.000000 5.169985 5.412733 5.754817 3.539101 2.679220 4.457151 3.038453 3.732766 2.379594 1.525665 0.000000 5.762373 6.239314 6.238398 3.563981 3.599088 4.210278 4.243257 4.265873 2.236898 2.254547 1.466073 0.000000 5.089282 5.676750 5.522009 2.738514 3.194771 3.317172 4.017187 3.607724 1.431874 1.903208 1.828541 0.904815 0.000000 5.832427 5.972289 6.268230 4.394182 3.359657 5.302951 3.496360 4.477213 3.309802 2.447946 1.356437 2.225599 2.718931 0.000000 5.834083 5.969622 6.586447 4.395874 3.359975 5.304919 3.495702 4.478460 3.311104 2.448142 1.356386 2.225904 2.719698 2.289697 0.000000 1.092720 1.765226 1.765564 2.954156 3.299756 3.135609 3.776262 2.149340 4.119877 4.264671 5.759630 6.239074 5.520641 6.589002 6.278603 0.000000 3.9026189 0.8881987 0.8483131 1 -490.740977062 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=1015180162. 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= 3.72D+01 2.97D+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= 5.01D+00 4.60D-01. 48 vectors produced by pass 2 Test12= 1.42D-14 1.96D-09 XBig12= 9.27D-02 3.60D-02. 48 vectors produced by pass 3 Test12= 1.42D-14 1.96D-09 XBig12= 9.09D-04 4.30D-03. 48 vectors produced by pass 4 Test12= 1.42D-14 1.96D-09 XBig12= 9.66D-06 4.75D-04. 48 vectors produced by pass 5 Test12= 1.42D-14 1.96D-09 XBig12= 6.17D-08 4.46D-05. 47 vectors produced by pass 6 Test12= 1.42D-14 1.96D-09 XBig12= 3.56D-10 2.94D-06. 16 vectors produced by pass 7 Test12= 1.42D-14 1.96D-09 XBig12= 2.22D-12 1.81D-07. 3 vectors produced by pass 8 Test12= 1.42D-14 1.96D-09 XBig12= 1.32D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 354 with 51 vectors. Isotropic polarizability for W= 0.000000 84.28 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 -0.491323 -0.463356 -0.403559 -0.365644 -0.340803 0.039661 0.052621 0.052720 0.061331 0.069481 3.102045 1.473731 1.904947 1.554802 1.376311 0.132906 0.126115 1.617277 0.175246 0.219552 4.890692561597D+02 PT12865.700S Mon Mar 1 12:02:21 2021 -10.32966 -10.30661 -10.29167 -6.97780 -1.32072 -1.29085 -1.18392 -0.93842 -0.92557 -0.82755 -0.71861 -0.70858 -0.68229 -0.64263 -0.61396 -0.59745 -0.56762 -0.55950 -0.52503 -0.52415 -0.51230 -0.51037 -0.50617 -0.49351 -0.49132 -0.46336 -0.40356 -0.36564 -0.34080 0.03966 0.05262 0.05272 0.06133 0.06948 0.07656 0.08155 0.08833 0.09134 0.09989 0.11340 0.11348 0.12410 0.12833 0.14270 0.14527 0.15169 0.15260 0.16267 0.16741 0.17358 0.18280 0.18746 0.18820 0.20550 0.21337 0.21583 0.22516 0.23771 0.24575 0.25512 0.25967 0.26556 0.28536 0.29048 0.29281 0.29452 0.30559 0.30634 0.31624 0.33808 0.34045 0.34502 0.36128 0.36652 0.37132 0.38070 0.38584 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0.00405 0.05661 0.00018 -0.00331 -0.00116 -0.00224 -0.00191 -0.05585 0.10534 -0.00253 0.00232 0.09347 0.02619 -0.00140 0.00389 -0.03305 -0.03294 -0.01799 0.03681 -0.00074 0.00396 0.06340 -0.43248 -0.19253 0.09479 0.38930 0.09377 -0.00289 0.00899 -0.00029 0.01482 0.01435 -1.23845 -0.12132 0.38665 1.29577 -3.08388 -0.00331 -0.00073 0.00064 0.00022 0.00343 0.00664 0.00043 -0.00270 -0.00539 0.00738 -0.00094 0.00916 -0.00183 -0.00024 0.00027 0.00570 -0.00102 0.00082 -0.00583 0.00396 0.00124 0.00118 0.00311 0.00054 -0.00031 0.00358 0.00010 -0.00313 -0.00067 -0.00228 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 10 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 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 F 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|10 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|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 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 1.10422 0.88507 0.22133 0.21928 0.20704 0.72927 0.52396 0.52255 0.50911 0.47821 0.34091 0.32733 0.21816 0.54787 0.04536 0.01301 0.09778 0.01107 0.00723 0.01220 0.00336 0.01118 0.27044 0.48519 0.05078 -0.00467 0.00964 0.00701 0.00635 0.26986 0.48191 0.04541 0.00465 0.00566 0.00937 0.00785 1.10442 0.88468 0.23234 0.19274 0.21247 0.75880 0.51979 0.47593 0.48912 0.47035 0.18897 0.29359 0.12327 0.07968 0.01698 0.02126 -0.00402 0.02199 0.02065 0.01382 0.01254 0.01050 1.10442 0.88466 0.24021 0.19227 0.20515 0.75694 0.53177 0.47062 0.47669 0.46937 0.19597 0.28991 0.11413 -0.10292 0.06644 0.02690 0.04560 0.02335 0.01619 0.01677 0.01056 0.01234 0.27039 0.48940 0.02525 -0.05733 0.01441 0.00659 0.00388 0.26921 0.48853 0.02608 -0.05769 0.01278 0.00797 0.00497 1.10435 0.88485 0.22148 0.19392 0.22337 0.75034 0.51424 0.48034 0.51395 0.41437 0.22385 0.35501 0.29305 -0.38208 -0.16019 -0.04564 0.20867 0.01563 0.02238 0.01336 0.00952 0.01061 1.09564 0.89572 0.22077 0.25699 0.28598 0.89505 0.52755 0.58792 0.63942 0.74935 0.20516 0.45764 0.38970 -0.17331 0.01301 0.00622 -0.03164 0.01131 0.00946 0.00587 0.00836 0.01137 1.09535 0.89599 0.24586 0.27429 0.27328 0.86238 0.58186 0.62778 0.62259 0.64177 0.27603 0.46040 0.32437 -0.08585 0.12100 -0.01145 0.00021 0.00998 0.01108 0.00540 0.00934 0.00824 1.13259 0.85484 0.14708 0.15624 0.14654 0.63118 0.33137 0.31427 0.32919 -0.03098 0.09650 0.10825 0.07155 -0.00452 0.00210 0.01239 0.00333 0.05560 0.06874 0.06638 0.07174 0.08333 0.26202 0.59135 0.17275 -0.05057 0.00623 0.00169 0.00741 0.19519 0.43058 0.06693 0.05333 0.02060 0.00384 0.02501 1.07784 0.91686 0.38032 0.38813 0.41217 1.07578 0.77336 0.78451 0.81727 0.87672 0.51681 0.54137 0.62184 -0.16833 0.00831 0.03181 0.03200 0.00056 0.00051 0.00038 0.00085 0.00165 1.07784 0.91686 0.41003 0.37615 0.39443 1.07578 0.81469 0.76811 0.79234 0.87671 0.61189 0.49970 0.56838 -0.16823 0.02849 0.01605 0.02751 0.00055 0.00034 0.00145 0.00089 0.00072 0.26988 0.48193 0.04579 0.00469 0.00979 0.00857 0.00453 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H C C H H C N N B H H F F H -1.035491 0.175261 0.175276 -0.139879 -0.047326 0.247401 0.248165 0.134630 -0.067527 -0.249892 0.352304 0.009118 0.204513 -0.090694 -0.090680 0.174820 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 8 9 10 11 14 15 C C C C N N B F F -0.510135 0.107523 0.200839 0.134630 0.136987 -0.249892 0.361422 -0.090694 -0.090680 -0.00000 89.633 -4.887 64.705 -14.887 -12.523 98.489 91.478 -7.370 65.569 -9.438 -8.957 87.378 -981.7170 -8.7928 -0.0008 0.0008 0.0008 5.4629 7.2569 42.9338 75.8641 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 -981.7164 42.8342 75.8593 78.8388 204.8577 257.9017 335.0161 382.3948 392.1446 589.1375 633.6920 667.0169 668.2442 724.9234 813.5121 860.7066 884.9411 966.5506 1007.7377 1031.3057 1071.0005 1088.1536 1115.7156 1120.6273 1187.2694 1227.4625 1258.0947 1321.5673 1410.2837 1429.7749 1446.6555 1475.7174 1485.8778 1515.4013 1630.5148 1710.7061 2337.3015 3052.8215 3119.0187 3137.6521 3264.7167 3273.7347 1.2559 1.0401 5.5554 7.2247 4.6310 3.7789 6.3301 3.9018 7.0083 9.6663 2.5082 2.6565 4.5941 1.6190 3.7109 1.3612 1.3218 3.6181 1.3714 3.2532 1.4768 1.8225 2.2509 1.0216 2.8593 11.7342 1.4610 3.4392 1.6534 3.2606 3.0561 2.2586 1.0400 1.4985 5.0611 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