Gaussian 09 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 105.86560320000001 0 1 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5885,.0194,-.1205;-.3488,-1.4364,.6856;.2822,-2.0168,1.336;-1.6877,-1.5249,.4508;.1954,-.4026,-.0899;-1.9261,-.5098,-.4896;-2.8655,-2.4659,.9959;-3.7086,-1.7525,1.5287;-2.8294,-.2984,-.8867;2.2134,-.8335,-.382;1.712,.8015,-.8667;1.8717,.4021,.8594;-2.3995,-3.2622,1.7931;-3.3673,-3.0439,.038;-.7999,.1189,-.775;-.6841,1.111,-1.6113; g09 Output=F_H-H2_NBO.log NProcShared=4 Mem=14GB Chk=F_H-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 F_H-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 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 1 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 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 9 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 0 105.86560320000001 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1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 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|16 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 1.10434 0.88495 0.17447 0.22952 0.23457 0.73786 0.44443 0.54470 0.55416 0.49750 0.13791 0.32073 0.34323 0.13010 -0.03104 -0.00432 0.00380 0.01131 0.00865 0.00989 0.01439 0.01450 1.10437 0.88469 0.23701 0.19655 0.20684 0.74725 0.52192 0.47690 0.49639 0.47952 0.19364 0.23255 0.29670 0.10822 -0.07329 0.05196 0.03090 0.00871 0.01760 0.01164 0.01449 0.01776 0.26903 0.48041 0.02144 -0.04067 0.00697 0.00896 0.01033 1.10479 0.88445 0.24940 0.18578 0.16990 0.78221 0.55648 0.45654 0.42790 0.50259 0.15809 0.19076 0.21094 0.26299 -0.15625 -0.03321 -0.03992 0.01413 0.01375 0.01736 0.02266 0.01411 1.09526 0.89608 0.25501 0.27174 0.27542 0.85095 0.58794 0.62124 0.62634 0.61969 0.30808 0.42243 0.44076 -0.22443 0.02762 -0.04867 -0.04370 0.00844 0.01004 0.00381 0.00771 0.01128 1.09523 0.89595 0.25815 0.27209 0.27840 0.84824 0.59001 0.62274 0.63548 0.64279 0.31523 0.41278 0.45950 -0.17670 0.08905 -0.01772 0.00116 0.00544 0.00836 0.00331 0.00681 0.00900 1.13166 0.85537 0.16400 0.16935 0.17431 0.58609 0.36781 0.37651 0.38624 0.35845 0.17750 0.19263 0.22884 0.03020 0.00917 0.00368 0.01033 0.00756 0.01358 0.01409 0.00418 0.02102 0.25681 0.54334 0.28554 0.02207 0.00491 0.00369 0.00384 0.26238 0.38288 -0.10525 -0.02010 0.01988 0.00869 0.01119 0.27029 0.47360 0.02102 -0.00707 0.00643 0.00986 0.00566 0.27010 0.47717 0.03689 0.00798 0.00355 0.00985 0.00931 0.27035 0.47338 0.01600 -0.01012 0.00370 0.00618 0.01202 0.25856 0.55034 0.29035 -0.00463 0.00276 0.00501 0.00505 0.25683 0.54334 0.28598 0.02261 0.00340 0.00393 0.00512 1.10444 0.88498 0.23304 0.19450 0.19869 0.75779 0.50893 0.47367 0.48406 0.24110 0.08754 0.02160 0.09071 0.05443 0.02008 0.04567 0.04298 0.03510 0.04421 0.03276 0.04040 0.05052 1.07787 0.91680 0.42937 0.36385 0.38153 1.08654 0.84586 0.74299 0.77038 0.89216 0.61566 0.48722 0.52321 -0.00528 0.00234 -0.00073 0.00098 0.00121 0.00056 0.00266 0.00132 0.00077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C F -0.365655 -0.262320 0.243541 0.004540 -0.023072 -0.255324 -0.282563 -0.120217 0.440343 0.220213 0.185153 0.228496 -0.107436 -0.121211 0.352803 -0.137290 0.00000 alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.423012 -0.388814 -0.372677 -0.343610 -0.308583 0.031374 0.047866 0.051929 0.059856 0.069803 1.637152 1.229338 1.067612 0.724352 1.124584 0.201578 1.496253 0.231285 0.169866 0.815529 3.899001743080D+02 8.0075 6.9105 -4.1488 11.3617 -64.1802 -70.1837 -52.8427 -23.4547 13.6479 7.3653 -1.7780 -7.7815 9.5595 -23.4547 13.6479 7.3653 215.1647 187.7520 -13.2950 115.0183 113.0963 -43.5552 61.7965 52.1107 -18.9644 -24.8482 -1223.4539 -870.8120 -289.6686 -516.1392 200.0809 -472.9646 189.6397 100.8255 157.2577 -473.0767 -247.4130 -190.0658 115.0430 82.1133 -130.2860 GINC-INSTRUMENT5 MEDEA 2021-05-12T00:00:00.000 0 F_H-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-391.3818585 RMSD=5.080e-09 Dipole=3.1504075,2.7188127,-1.6322595 Quadrupole=-1.3218968,-5.7853548,7.1072517,-17.4380261,10.1469052,5.4759258 PG=C01 [X(C4H8B1F1N2)] 0 1.588486 0.019437 -0.120462 0 -0.348792 -1.436372 0.685562 0 0.2822 -2.016809 1.335973 0 -1.687657 -1.524942 0.450763 0 0.195395 -0.402606 -0.089862 0 -1.92608 -0.509833 -0.489592 0 -2.865446 -2.465862 0.995922 0 -3.708635 -1.752507 1.52871 0 -2.829396 -0.298428 -0.886678 0 2.213353 -0.833455 -0.381949 0 1.711999 0.801461 -0.866731 0 1.871729 0.402095 0.859439 0 -2.399499 -3.262229 1.793097 0 -3.367303 -3.043892 0.037999 0 -0.79986 0.118869 -0.774973 0 -0.684064 1.111044 -1.611314 Gaussian 09 GINC-INSTRUMENT5 MEDEA F_H-H2 NBO ESP AM64L-G09RevD.01 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 105.86560320000001 0 1 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5885,.0194,-.1205;-.3488,-1.4364,.6856;.2822,-2.0168,1.336;-1.6877,-1.5249,.4508;.1954,-.4026,-.0899;-1.9261,-.5098,-.4896;-2.8655,-2.4659,.9959;-3.7086,-1.7525,1.5287;-2.8294,-.2984,-.8867;2.2134,-.8335,-.382;1.712,.8015,-.8667;1.8717,.4021,.8594;-2.3995,-3.2622,1.7931;-3.3673,-3.0439,.038;-.7999,.1189,-.775;-.6841,1.111,-1.6113; NProcShared=4 Mem=14GB Chk=F_H-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=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 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=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=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 F_H-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4559 1.0892 1.088 1.0894 1.0761 1.3622 1.4022 1.4041 1.603 1.316 1.0091 1.321 1.2263 1.2193 1.2262 1.3028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.0869 109.3535 109.3709 109.454 109.9887 109.5707 130.1969 120.2867 109.5162 103.6109 134.5631 121.826 126.6329 126.714 106.6506 124.5395 110.1198 125.3406 108.1502 108.9612 108.1631 111.0167 109.4039 111.0544 110.1025 124.6641 125.2334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 56.6401 -124.0083 176.3146 -4.3338 -63.6968 115.6547 -179.8678 0.1133 -0.038 179.9431 -0.6243 179.9183 179.5263 0.0688 179.8814 -0.0057 -0.1028 -179.9898 120.5909 -0.1864 -121.017 -59.4308 179.7919 58.9613 -179.5289 0.4641 -0.072 179.921 0.0503 -179.9427 -179.8357 0.1714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 100 100 Berny optimization. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00217 0.01215 0.01602 0.01946 0.02208 0.02767 0.03116 0.03744 0.06888 0.07497 0.07693 0.08161 0.12614 0.15991 0.16000 0.16002 0.16005 0.16069 0.16252 0.17044 0.19268 0.22855 0.23240 0.23460 0.23652 0.24637 0.25043 0.25214 0.29880 0.34891 0.35101 0.35921 0.36466 0.38134 0.41026 0.45160 0.46268 0.49292 0.59104 0.60736 0.66620 -8.90333084e-09 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 A26 A27 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 2.75135 2.05814 2.05613 2.05884 2.03363 2.57408 2.64971 2.65346 3.02972 2.48697 1.90704 2.49624 2.31786 2.30435 2.31753 2.46192 1.90324 1.90803 1.90965 1.91006 1.92025 1.91251 2.27225 2.09944 1.91148 1.80820 2.35055 2.12443 2.21030 2.21134 1.86145 2.17312 1.92216 2.18790 1.88615 1.90324 1.88724 1.93746 1.90965 1.93863 1.92147 2.17582 2.18589 0.96948 -2.18937 3.05712 -0.10173 -1.13156 1.99277 -3.13781 0.00416 -0.00109 3.14088 -0.01688 3.13915 3.12902 0.00187 3.13778 -0.00006 -0.00413 3.14122 2.10200 -0.00582 -2.11571 -1.03916 3.13620 1.02631 -3.12903 0.01258 -0.00189 3.13972 0.00126 -3.14035 -3.13653 0.00503 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00004 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00026 0.00026 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00010 -0.00008 -0.00002 0.00005 0.00002 -0.00006 -0.00001 0.00003 -0.00002 0.00001 0.00013 -0.00002 0.00010 -0.00005 0.00007 -0.00013 -0.00040 -0.00001 -0.00028 0.00022 0.00012 0.00012 0.00002 0.00012 0.00000 0.00035 0.00023 0.00041 0.00034 0.00048 0.00010 0.00003 0.00017 -0.00012 -0.00011 -0.00002 -0.00001 0.00001 0.00000 -0.00011 -0.00012 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00040 -0.00049 -0.00045 -0.00053 -0.00046 -0.00054 0.00011 0.00003 0.00002 -0.00005 -0.00012 -0.00005 -0.00005 0.00002 -0.00004 -0.00006 0.00003 0.00000 -0.00008 -0.00008 -0.00009 -0.00016 -0.00017 -0.00018 0.00001 0.00004 -0.00006 -0.00003 0.00008 0.00004 0.00006 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00007 0.00003 0.00001 0.00001 0.00002 0.00006 0.00005 0.00007 0.00000 0.00000 -0.00007 0.00002 -0.00003 0.00008 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00027 0.00026 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00008 -0.00005 -0.00007 0.00005 0.00004 -0.00004 0.00000 0.00003 -0.00003 -0.00040 -0.00036 -0.00047 -0.00043 -0.00051 -0.00047 -0.00002 -0.00037 0.00001 -0.00034 0.00010 0.00007 0.00007 0.00004 0.00008 -0.00006 0.00038 0.00023 0.00034 0.00026 0.00039 -0.00006 -0.00014 -0.00001 -0.00011 -0.00007 -0.00008 -0.00004 0.00009 0.00005 -0.00006 -0.00010 2.75136 2.05814 2.05614 2.05885 2.03362 2.57410 2.64970 2.65339 3.02976 2.48698 1.90705 2.49626 2.31793 2.30440 2.31760 2.46192 1.90324 1.90796 1.90967 1.91003 1.92033 1.91251 2.27223 2.09946 1.91149 1.80821 2.35028 2.12470 2.21032 2.21133 1.86143 2.17315 1.92217 2.18786 1.88623 1.90319 1.88717 1.93751 1.90969 1.93859 1.92148 2.17585 2.18586 0.96908 -2.18973 3.05665 -0.10216 -1.13207 1.99230 -3.13783 0.00379 -0.00108 3.14054 -0.01678 3.13922 3.12909 0.00191 3.13786 -0.00012 -0.00375 3.14145 2.10234 -0.00556 -2.11532 -1.03923 3.13606 1.02630 -3.12914 0.01252 -0.00197 3.13969 0.00135 -3.14031 -3.13659 0.00493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.000912 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.294875e-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 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.456 1.0891 1.0881 1.0895 1.0761 1.3621 1.4022 1.4041 1.6033 1.316 1.0092 1.321 1.2266 1.2194 1.2264 1.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.0476 109.3223 109.4149 109.4381 110.0225 109.5789 130.1905 120.289 109.5199 103.6025 134.6765 121.721 126.6407 126.7003 106.6533 124.5104 110.1319 125.3573 108.0687 109.0476 108.1306 111.0086 109.4151 111.0756 110.0922 124.6655 125.2423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 55.5471 -125.4416 175.16 -5.8288 -64.8336 114.1776 -179.7832 0.2381 -0.0624 179.9589 -0.9673 179.8602 179.2797 0.1072 179.7815 -0.0033 -0.2364 179.9789 120.4359 -0.3336 -121.2212 -59.5396 179.6908 58.8032 -179.2804 0.721 -0.1085 179.8929 0.0723 -179.9291 -179.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 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 1 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 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 9 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-0.00036 -0.00128 0.00101 -0.00097 0.00097 0.00000 0.00013 -0.00081 0.00011 -0.00109 -0.00008 0.00412 0.00014 -0.00070 -0.00325 0.00053 0.00017 0.00003 0.00009 -0.00029 -0.00023 0.00044 -0.00083 0.00030 -0.00083 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 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 16 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 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|16 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 1.10434 0.88495 0.17453 0.22946 0.23454 0.73787 0.44451 0.54466 0.55408 0.49747 0.13805 0.32044 0.34337 0.12962 -0.03083 -0.00532 0.00478 0.01133 0.00851 0.01003 0.01426 0.01461 1.10437 0.88469 0.23708 0.19657 0.20675 0.74723 0.52199 0.47691 0.49633 0.47936 0.19388 0.23239 0.29680 0.10628 -0.07116 0.05140 0.03050 0.00869 0.01756 0.01164 0.01452 0.01780 0.26903 0.48039 0.02144 -0.04080 0.00698 0.00898 0.01029 1.10479 0.88445 0.24942 0.18579 0.16984 0.78223 0.55645 0.45657 0.42784 0.50273 0.15793 0.19029 0.21178 0.26217 -0.15506 -0.03343 -0.03961 0.01407 0.01378 0.01733 0.02271 0.01412 1.09526 0.89608 0.25502 0.27163 0.27552 0.85095 0.58794 0.62105 0.62653 0.61972 0.30804 0.42180 0.44144 -0.22424 0.02700 -0.04836 -0.04411 0.00843 0.01000 0.00382 0.00771 0.01132 1.09523 0.89595 0.25816 0.27204 0.27843 0.84826 0.59002 0.62264 0.63556 0.64268 0.31527 0.41242 0.45976 -0.17667 0.08925 -0.01773 0.00108 0.00544 0.00834 0.00332 0.00681 0.00902 1.13166 0.85537 0.16382 0.16941 0.17429 0.58611 0.36759 0.37657 0.38630 0.35865 0.17732 0.19311 0.22867 0.03037 0.00908 0.00366 0.01008 0.00757 0.01362 0.01405 0.00420 0.02099 0.25676 0.54327 0.28558 0.02199 0.00489 0.00370 0.00385 0.26237 0.38285 -0.10511 -0.02010 0.01990 0.00868 0.01118 0.27027 0.47366 0.02196 -0.00650 0.00648 0.00989 0.00558 0.27009 0.47718 0.03698 0.00783 0.00357 0.00967 0.00947 0.27037 0.47333 0.01530 -0.01056 0.00366 0.00629 0.01194 0.25854 0.55038 0.29014 -0.00438 0.00276 0.00504 0.00503 0.25680 0.54332 0.28619 0.02281 0.00341 0.00390 0.00513 1.10444 0.88498 0.23305 0.19445 0.19874 0.75778 0.50892 0.47350 0.48426 0.24114 0.08750 0.02036 0.09193 0.05466 0.02048 0.04547 0.04301 0.03497 0.04416 0.03274 0.04048 0.05063 1.07787 0.91680 0.42939 0.36361 0.38175 1.08655 0.84589 0.74262 0.77072 0.89213 0.61569 0.48673 0.52365 -0.00520 0.00235 -0.00073 0.00095 0.00121 0.00056 0.00266 0.00133 0.00077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C F -0.365265 -0.261579 0.243675 0.003826 -0.022561 -0.255300 -0.282478 -0.120036 0.440231 0.218642 0.185206 0.229678 -0.107501 -0.121570 0.352339 -0.137309 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.423016 -0.388801 -0.372678 -0.343630 -0.308604 0.031377 0.047852 0.051954 0.059870 0.069760 1.636942 1.229250 1.067760 0.724194 1.124705 0.201721 1.495336 0.231281 0.169991 0.814450 3.898994930365D+02 8.0105 6.9096 -4.1417 11.3607 -64.1912 -70.1717 -52.8551 -23.4661 13.6219 7.3548 -1.7852 -7.7657 9.5509 -23.4661 13.6219 7.3548 215.2060 187.7030 -13.3809 115.0491 113.1315 -43.4990 61.7943 52.1625 -18.9103 -24.8346 -1223.7284 -871.5396 -288.8002 -516.3711 199.8608 -473.0999 189.5484 100.6793 157.1436 -473.2753 -247.4368 -190.0345 114.9024 82.1691 -130.2016 0 -391.3818605 7.256E-9 1.376E-5 -1.3272454,-5.7736283,7.1008737,-17.4464561,10.127564,5.4681366 C01 [X(C4H8B1F1N2)] 3.1515601 2.7184639 -1.6294898 0.000012089 -0.000011794 0.000015701 0.000007344 -0.000004499 -0.000000502 -0.000002400 -0.000005698 -0.000003631 -0.000030162 0.000047066 -0.000031731 -0.000002491 -0.000004274 0.000006866 0.000018300 -0.000026986 0.000013131 0.000017021 -0.000021684 0.000012878 -0.000009468 0.000006525 0.000006268 -0.000004711 0.000007071 0.000003715 0.000001971 0.000000888 -0.000009826 -0.000007476 0.000007082 -0.000000633 -0.000004272 0.000005525 0.000006488 0.000004447 -0.000017894 -0.000003274 -0.000000422 -0.000006921 -0.000024354 0.000006861 0.000016411 0.000000177 -0.000006631 0.000009182 0.000008727 105.86560320000001 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5885,.0206,-.1201;-.347,-1.4391,.6833;.2851,-2.022,1.3303;-1.6863,-1.5267,.4508;.1962,-.4042,-.0913;-1.926,-.5094,-.4869;-2.8658,-2.4664,.995;-3.7051,-1.7511,1.5321;-2.8299,-.2979,-.8826;2.2165,-.8358,-.3619;1.715,.7885,-.8805;1.8648,.4226,.8541;-2.4021,-3.2678,1.7886;-3.3717,-3.0383,.0353;-.8002,.1196,-.7731;-.6855,1.1137,-1.6073; Gaussian 16 GINC-IRENE3749 ZOUBRITL F_H-H2 ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 105.86560320000001 0 1 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5821,.0106,-.1387;-.3376,-1.481,.6463;.3085,-2.1069,1.237;-1.6769,-1.5442,.4441;.19,-.3908,-.0711;-1.9328,-.4542,-.406;-2.8553,-2.5098,.9476;-3.668,-1.835,1.5756;-2.8529,-.2251,-.7468;2.1905,-.7988,.259;1.872,.1861,-1.1764;1.7604,.9103,.455;-2.3865,-3.3878,1.6544;-3.409,-2.9923,-.0371;-.8154,.2153,-.6958;-.7225,1.3095,-1.481; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=F_H-H2.log nprocshared=64 mem=60GB chk=F_H-H2.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=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=5,18=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=5,18=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 F_H-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4504 1.0878 1.0917 1.0926 1.0762 1.3559 1.4077 1.4058 1.6045 1.3298 1.0076 1.3344 1.2288 1.2207 1.2284 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 108.2909 110.1055 111.0491 108.5805 108.8294 109.9242 130.3719 120.339 109.289 103.5244 134.9649 121.5092 126.7153 125.2856 107.9973 123.1673 111.5829 125.2495 108.3998 109.4197 108.414 110.673 109.0982 110.7732 107.6036 126.1982 126.1982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 13.3452 -166.1013 131.9241 -47.5224 -106.0899 74.4636 179.4494 -0.0941 -0.4297 -179.9733 1.1496 -179.3255 -178.9571 0.5678 179.934 0.1604 -0.4448 179.7816 119.2832 -1.4987 -122.4114 -60.1963 179.0218 58.1092 179.0838 -0.9162 -0.4497 179.5503 0.1872 -179.8128 -179.5808 0.4192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00166 0.00754 0.01149 0.01404 0.02081 0.02560 0.04161 0.04487 0.07111 0.07314 0.07757 0.07974 0.13956 0.15451 0.15871 0.15955 0.16021 0.16149 0.16199 0.18085 0.21324 0.22659 0.22765 0.23232 0.23399 0.23725 0.24841 0.24942 0.30967 0.34621 0.34876 0.35338 0.36481 0.37603 0.40356 0.44218 0.46424 0.49355 0.55486 0.57557 0.61456 -7.76966114e-10 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 A26 A27 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 2.75133 2.05821 2.05601 2.05873 2.03362 2.57415 2.64972 2.65341 3.02930 2.48687 1.90698 2.49636 2.31729 2.30422 2.31720 2.46193 1.90393 1.90858 1.90888 1.91033 1.91966 1.91237 2.27236 2.09940 1.91142 1.80835 2.34857 2.12626 2.21016 2.21158 1.86140 2.17362 1.92195 2.18761 1.88758 1.90173 1.88780 1.93761 1.90946 1.93827 1.92165 2.17580 2.18574 0.98856 -2.16435 3.07727 -0.07564 -1.11172 2.01856 -3.13928 0.00198 -0.00066 3.14060 -0.01090 3.14017 3.13332 0.00120 3.13952 -0.00010 -0.00179 -3.14141 2.10471 -0.00325 -2.11214 -1.03726 3.13796 1.02907 -3.13337 0.00810 -0.00126 3.14021 0.00088 -3.14059 -3.13873 0.00299 -0.00001 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 -0.00001 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 0.00001 -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 -0.00009 -0.00010 -0.00010 -0.00011 -0.00009 -0.00010 0.00000 0.00000 -0.00000 -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 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00005 0.00000 0.00002 -0.00008 -0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00013 -0.00013 -0.00014 -0.00011 -0.00011 -0.00012 0.00005 0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00006 -0.00012 -0.00007 -0.00012 -0.00007 -0.00012 0.00004 0.00006 -0.00000 0.00002 -0.00009 -0.00004 -0.00005 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00013 -0.00013 -0.00014 -0.00011 -0.00011 -0.00012 0.00006 0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 2.75131 2.05821 2.05602 2.05872 2.03362 2.57414 2.64973 2.65339 3.02929 2.48686 1.90698 2.49635 2.31729 2.30422 2.31720 2.46193 1.90393 1.90858 1.90887 1.91032 1.91967 1.91238 2.27237 2.09940 1.91141 1.80835 2.34857 2.12627 2.21014 2.21159 1.86141 2.17362 1.92197 2.18760 1.88757 1.90174 1.88781 1.93761 1.90944 1.93827 1.92164 2.17580 2.18574 0.98849 -2.16447 3.07720 -0.07576 -1.11179 2.01843 -3.13925 0.00203 -0.00066 3.14062 -0.01098 3.14012 3.13327 0.00119 3.13953 -0.00009 -0.00180 -3.14142 2.10458 -0.00338 -2.11229 -1.03737 3.13785 1.02895 -3.13331 0.00816 -0.00124 3.14023 0.00086 -3.14061 -3.13874 0.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000254 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.853827e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4559 1.0892 1.088 1.0894 1.0761 1.3622 1.4022 1.4041 1.603 1.316 1.0091 1.321 1.2263 1.2193 1.2262 1.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.0869 109.3535 109.3709 109.454 109.9887 109.5707 130.1969 120.2867 109.5162 103.6109 134.5632 121.8259 126.633 126.7139 106.6506 124.5395 110.1198 125.3406 108.1502 108.9611 108.1631 111.0167 109.4039 111.0545 110.1025 124.6641 125.2334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 56.6401 -124.0083 176.3146 -4.3338 -63.6968 115.6548 -179.8678 0.1132 -0.038 179.9431 -0.6243 179.9182 179.5263 0.0688 179.8814 -0.0057 -0.1027 -179.9898 120.5909 -0.1864 -121.017 -59.4309 179.7919 58.9613 -179.5289 0.464 -0.072 179.9209 0.0502 -179.9426 -179.8357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 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 1 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 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 9 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 0 105.86560320000001 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5821,.0106,-.1387;-.3376,-1.481,.6463;.3085,-2.1069,1.237;-1.6769,-1.5442,.4441;.19,-.3908,-.071;-1.9328,-.4542,-.406;-2.8553,-2.5098,.9476;-3.668,-1.835,1.5755;-2.8529,-.2251,-.7468;2.1905,-.7988,.259;1.872,.1861,-1.1764;1.7604,.9103,.455;-2.3865,-3.3878,1.6544;-3.409,-2.9923,-.0371;-.8154,.2153,-.6958;-.7225,1.3095,-1.481; 0.000000 2.554680 0.000000 2.828128 1.076161 0.000000 3.657586 1.355890 2.210630 0.000000 1.450388 1.407681 2.161036 2.254105 0.000000 3.555590 2.169406 3.233313 1.405825 2.150022 0.000000 5.217537 2.736379 3.202414 1.604528 3.847285 2.628433 0.000000 5.823078 3.475634 4.000070 2.308508 4.436336 2.973906 1.228820 0.000000 4.482749 3.137649 4.179859 2.131077 3.121474 1.007596 2.844440 2.941021 0.000000 1.087812 2.647005 2.491877 3.942862 2.068160 4.190763 5.372264 6.093297 5.174627 0.000000 1.091656 3.314218 3.677910 4.267875 2.093771 3.934518 5.841812 6.507683 4.762257 1.769695 0.000000 1.092628 3.186993 3.438492 4.223730 2.106141 4.030319 5.765816 6.185486 4.900698 1.773245 1.788431 0.000000 5.523940 2.974894 3.012955 2.316704 4.312493 3.613443 1.220716 2.014764 3.998227 5.440466 6.238686 6.091751 0.000000 5.825695 3.490602 4.028261 2.308417 4.440935 2.959245 1.228430 2.001708 2.910376 6.021058 6.268142 6.495819 2.015661 0.000000 2.469910 2.215139 3.223553 2.266545 1.329844 1.334440 3.779908 4.183287 2.085184 3.312908 2.730252 2.905616 4.579697 4.177192 0.000000 2.966510 3.529922 4.485764 3.572180 2.389877 2.393968 5.003376 5.282661 2.726318 3.994726 2.843659 3.173714 5.887609 5.273287 1.350000 0.000000 3.7655747 1.6323434 1.1576787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.86560320000001 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5885,.0194,-.1205;-.3488,-1.4364,.6856;.2822,-2.0168,1.336;-1.6877,-1.5249,.4508;.1954,-.4026,-.0899;-1.9261,-.5098,-.4896;-2.8654,-2.4659,.9959;-3.7086,-1.7525,1.5287;-2.8294,-.2984,-.8867;2.2134,-.8335,-.3819;1.712,.8015,-.8667;1.8717,.4021,.8594;-2.3995,-3.2622,1.7931;-3.3673,-3.0439,.038;-.7999,.1189,-.775;-.6841,1.111,-1.6113; 0.000000 2.553840 0.000000 2.823807 1.076147 0.000000 3.666676 1.362180 2.214919 0.000000 1.455939 1.402174 2.155502 2.257830 0.000000 3.573311 2.174235 3.237308 1.404122 2.161466 0.000000 5.221162 2.736736 3.197650 1.603034 3.847688 2.629679 0.000000 5.824006 3.478418 4.004219 2.301763 4.436604 2.965685 1.226257 0.000000 4.495086 3.149643 4.192260 2.143981 3.129717 1.009133 2.871107 2.953221 0.000000 1.089156 2.840365 2.842698 4.048387 2.084011 4.153459 5.509763 6.290089 5.096108 0.000000 1.087995 3.415313 3.852126 4.324997 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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 1.10434 0.88495 0.17448 0.22951 0.23458 0.73784 0.44438 0.54466 0.55414 0.49749 0.13793 0.32070 0.34321 0.13006 -0.03102 -0.00432 0.00381 0.01131 0.00865 0.00988 0.01439 0.01451 1.10437 0.88469 0.23702 0.19653 0.20685 0.74724 0.52193 0.47688 0.49641 0.47958 0.19350 0.23264 0.29672 0.10819 -0.07339 0.05204 0.03089 0.00871 0.01761 0.01165 0.01449 0.01775 0.26900 0.48040 0.02136 -0.04072 0.00697 0.00896 0.01032 1.10479 0.88445 0.24938 0.18579 0.16992 0.78215 0.55649 0.45657 0.42795 0.50251 0.15793 0.19070 0.21087 0.26326 -0.15634 -0.03324 -0.03994 0.01413 0.01375 0.01736 0.02267 0.01411 1.09526 0.89608 0.25502 0.27173 0.27542 0.85097 0.58799 0.62123 0.62634 0.61970 0.30802 0.42236 0.44076 -0.22438 0.02760 -0.04865 -0.04379 0.00844 0.01004 0.00381 0.00771 0.01128 1.09523 0.89595 0.25815 0.27209 0.27840 0.84823 0.59003 0.62273 0.63548 0.64281 0.31523 0.41281 0.45951 -0.17680 0.08911 -0.01773 0.00109 0.00544 0.00835 0.00331 0.00681 0.00900 1.13168 0.85536 0.16403 0.16930 0.17422 0.58611 0.36794 0.37656 0.38626 0.35856 0.17760 0.19272 0.22896 0.03011 0.00920 0.00370 0.01038 0.00755 0.01360 0.01409 0.00418 0.02105 0.25682 0.54335 0.28551 0.02206 0.00491 0.00369 0.00384 0.26238 0.38291 -0.10527 -0.02011 0.01988 0.00869 0.01119 0.27032 0.47365 0.02107 -0.00706 0.00643 0.00986 0.00566 0.27009 0.47720 0.03685 0.00797 0.00355 0.00985 0.00931 0.27038 0.47337 0.01604 -0.01011 0.00370 0.00617 0.01202 0.25857 0.55037 0.29040 -0.00462 0.00276 0.00501 0.00505 0.25684 0.54334 0.28603 0.02254 0.00340 0.00393 0.00512 1.10445 0.88498 0.23297 0.19454 0.19868 0.75785 0.50894 0.47369 0.48406 0.24107 0.08752 0.02154 0.09063 0.05448 0.02013 0.04568 0.04298 0.03510 0.04422 0.03276 0.04039 0.05052 1.07787 0.91680 0.42939 0.36384 0.38153 1.08655 0.84588 0.74297 0.77037 0.89215 0.61565 0.48721 0.52318 -0.00529 0.00233 -0.00071 0.00097 0.00121 0.00056 0.00266 0.00132 0.00077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C F -0.365453 -0.262297 0.243712 0.004743 -0.022939 -0.255255 -0.283160 -0.120181 0.440329 0.220067 0.185175 0.228410 -0.107541 -0.121201 0.352801 -0.137211 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.422912 -0.388861 -0.372687 -0.343690 -0.308594 0.031477 0.047961 0.051994 0.059918 0.069873 1.636896 1.229436 1.067144 0.724340 1.125332 0.201304 1.495433 0.230906 0.169830 0.816468 3.899002447018D+02 8.0126 6.9165 -4.1519 11.3701 -64.1932 -70.1996 -52.8442 -23.4704 13.6551 7.3712 -1.7809 -7.7873 9.5682 -23.4704 13.6551 7.3712 215.2180 187.8145 -13.3089 115.0695 113.1475 -43.5738 61.8083 52.1261 -18.9882 -24.8667 -1223.6478 -871.0276 -289.6844 -516.3135 200.1477 -473.1431 189.7138 100.8570 157.2868 -473.2407 -247.4473 -190.1079 115.0989 82.1742 -130.3242 0 -391.3819433 6.034E-9 5.244E-6 -1.3240516,-5.7896589,7.1137105,-17.4497041,10.1522377,5.4802777 C01 [X(C4H8B1F1N2)] 3.1524173 2.7211774 -1.6334836 -0.000006070 -0.000000032 0.000012311 -0.000000537 -0.000001318 0.000003372 0.000000080 -0.000003122 -0.000002764 -0.000001008 -0.000000736 -0.000006796 -0.000005115 0.000011282 -0.000004849 0.000006690 -0.000003278 0.000005049 0.000003919 -0.000006498 -0.000006992 -0.000002035 -0.000006835 -0.000007376 0.000001109 0.000000988 -0.000001356 0.000002281 0.000005036 0.000004326 -0.000000853 0.000006424 0.000007702 -0.000004541 0.000000758 0.000008020 -0.000000536 -0.000006653 -0.000009712 0.000001599 -0.000002493 -0.000010154 0.000004503 0.000002957 0.000002603 0.000000514 0.000003521 0.000006615 105.86560320000001 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5885,.0194,-.1205;-.3488,-1.4364,.6856;.2822,-2.0168,1.336;-1.6877,-1.5249,.4508;.1954,-.4026,-.0899;-1.9261,-.5098,-.4896;-2.8654,-2.4659,.9959;-3.7086,-1.7525,1.5287;-2.8294,-.2984,-.8867;2.2134,-.8335,-.3819;1.712,.8015,-.8667;1.8717,.4021,.8594;-2.3995,-3.2622,1.7931;-3.3673,-3.0439,.038;-.7999,.1189,-.775;-.6841,1.111,-1.6113; Gaussian 16 GINC-IRENE3749 ZOUBRITL F_H-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.86560320000001 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5885,.0194,-.1205;-.3488,-1.4364,.6856;.2822,-2.0168,1.336;-1.6877,-1.5249,.4508;.1954,-.4026,-.0899;-1.9261,-.5098,-.4896;-2.8654,-2.4659,.9959;-3.7086,-1.7525,1.5287;-2.8294,-.2984,-.8867;2.2134,-.8335,-.3819;1.712,.8015,-.8667;1.8717,.4021,.8594;-2.3995,-3.2622,1.7931;-3.3673,-3.0439,.038;-.7999,.1189,-.775;-.6841,1.111,-1.6113; F_H-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4559 1.0892 1.088 1.0894 1.0761 1.3622 1.4022 1.4041 1.603 1.316 1.0091 1.321 1.2263 1.2193 1.2262 1.3028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.0869 109.3535 109.3709 109.454 109.9887 109.5707 130.1969 120.2867 109.5162 103.6109 134.5632 121.8259 126.633 126.7139 106.6506 124.5395 110.1198 125.3406 108.1502 108.9611 108.1631 111.0167 109.4039 111.0545 110.1025 124.6641 125.2334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 56.6401 -124.0083 176.3146 -4.3338 -63.6968 115.6548 -179.8678 0.1132 -0.038 179.9431 -0.6243 179.9182 179.5263 0.0688 179.8814 -0.0057 -0.1027 -179.9898 120.5909 -0.1864 -121.017 -59.4309 179.7919 58.9613 -179.5289 0.464 -0.072 179.9209 0.0502 -179.9426 -179.8357 0.1714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00148 0.00603 0.00841 0.00910 0.01237 0.02364 0.04120 0.04461 0.04520 0.04591 0.06011 0.06102 0.08159 0.10224 0.10580 0.10955 0.11801 0.13412 0.13780 0.14857 0.18154 0.19037 0.19768 0.20091 0.20574 0.20898 0.21034 0.22307 0.24989 0.32127 0.34743 0.34907 0.35476 0.36966 0.38094 0.38683 0.42254 0.47951 0.51540 0.52153 0.61328 Angle between quadratic step and forces= 77.68 degrees. 1 2 0.00009099 0.00000001 0.00000001 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 A26 A27 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 2.75133 2.05821 2.05601 2.05873 2.03362 2.57415 2.64972 2.65341 3.02930 2.48687 1.90698 2.49636 2.31729 2.30422 2.31720 2.46193 1.90393 1.90858 1.90888 1.91033 1.91966 1.91237 2.27236 2.09940 1.91142 1.80835 2.34857 2.12626 2.21016 2.21158 1.86140 2.17362 1.92195 2.18761 1.88758 1.90173 1.88780 1.93761 1.90946 1.93827 1.92165 2.17580 2.18574 0.98856 -2.16435 3.07727 -0.07564 -1.11172 2.01856 -3.13928 0.00198 -0.00066 3.14060 -0.01090 3.14017 3.13332 0.00120 3.13952 -0.00010 -0.00179 -3.14141 2.10471 -0.00325 -2.11214 -1.03726 3.13796 1.02907 -3.13337 0.00810 -0.00126 3.14021 0.00088 -3.14059 -3.13873 0.00299 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00009 -0.00002 -0.00010 -0.00002 -0.00010 0.00006 0.00013 -0.00000 0.00006 -0.00012 -0.00006 -0.00007 -0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00019 -0.00019 -0.00022 -0.00012 -0.00011 -0.00015 0.00007 0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00009 -0.00002 -0.00010 -0.00002 -0.00010 0.00006 0.00013 -0.00000 0.00006 -0.00012 -0.00006 -0.00007 -0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00019 -0.00019 -0.00022 -0.00012 -0.00011 -0.00015 0.00007 0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.75131 2.05821 2.05602 2.05872 2.03362 2.57415 2.64973 2.65339 3.02929 2.48686 1.90699 2.49636 2.31730 2.30422 2.31720 2.46193 1.90394 1.90858 1.90887 1.91032 1.91967 1.91238 2.27238 2.09939 1.91141 1.80835 2.34857 2.12626 2.21013 2.21160 1.86141 2.17362 1.92196 2.18760 1.88755 1.90175 1.88782 1.93760 1.90944 1.93828 1.92164 2.17581 2.18574 0.98854 -2.16444 3.07725 -0.07574 -1.11174 2.01846 -3.13922 0.00210 -0.00067 3.14066 -0.01102 3.14011 3.13326 0.00120 3.13953 -0.00009 -0.00184 -3.14146 2.10451 -0.00344 -2.11237 -1.03738 3.13785 1.02892 -3.13330 0.00817 -0.00125 3.14022 0.00087 -3.14060 -3.13874 0.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000320 0.000091 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.082793e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4559 1.0892 1.088 1.0894 1.0761 1.3622 1.4022 1.4041 1.603 1.316 1.0091 1.321 1.2263 1.2193 1.2262 1.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.0869 109.3535 109.3709 109.454 109.9887 109.5707 130.1969 120.2867 109.5162 103.6109 134.5632 121.8259 126.633 126.7139 106.6506 124.5395 110.1198 125.3406 108.1502 108.9611 108.1631 111.0167 109.4039 111.0545 110.1025 124.6641 125.2334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 56.6401 -124.0083 176.3146 -4.3338 -63.6968 115.6548 -179.8678 0.1132 -0.038 179.9431 -0.6243 179.9182 179.5263 0.0688 179.8814 -0.0057 -0.1027 -179.9898 120.5909 -0.1864 -121.017 -59.4309 179.7919 58.9613 -179.5289 0.464 -0.072 179.9209 0.0502 -179.9426 -179.8357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.553840 0.000000 2.823807 1.076147 0.000000 3.666676 1.362180 2.214919 0.000000 1.455939 1.402174 2.155502 2.257830 0.000000 3.573311 2.174235 3.237308 1.404122 2.161466 0.000000 5.221162 2.736736 3.197650 1.603034 3.847688 2.629679 0.000000 5.824006 3.478418 4.004219 2.301763 4.436604 2.965685 1.226257 0.000000 4.495086 3.149643 4.192260 2.143981 3.129717 1.009133 2.871107 2.953221 0.000000 1.089156 2.840365 2.842698 4.048387 2.084011 4.153459 5.509763 6.290089 5.096108 0.000000 1.087995 3.415313 3.852126 4.324997 2.086478 3.885530 5.924347 6.453229 4.672731 1.777448 0.000000 1.089431 2.888062 2.933391 4.068133 2.087776 4.132172 5.539371 6.019194 5.063618 1.784470 1.778952 0.000000 5.507727 2.960708 2.991913 2.307975 4.296097 3.607004 1.219343 2.015688 4.018722 5.648732 6.363386 5.704592 0.000000 5.828287 3.480642 4.007307 2.301911 4.436840 2.962589 1.226211 2.001600 2.946514 6.017151 6.434639 6.324321 2.016107 0.000000 2.478399 2.180687 3.191875 2.234441 1.315996 1.321015 3.752806 4.155717 2.075001 3.184468 2.604570 3.144663 4.537142 4.154003 0.000000 2.928946 3.446357 4.404956 3.493964 2.319354 2.329830 4.934609 5.216101 2.667238 3.699654 2.528114 3.624818 5.801573 5.213780 1.302800 0.000000 3.8399946 1.6546095 1.1758523 1 -391.381943320 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=805254512. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.19D-14 1.96D-09 XBig12= 4.08D+01 2.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.19D-14 1.96D-09 XBig12= 3.90D+00 3.19D-01. 48 vectors produced by pass 2 Test12= 1.19D-14 1.96D-09 XBig12= 1.04D-01 4.52D-02. 48 vectors produced by pass 3 Test12= 1.19D-14 1.96D-09 XBig12= 1.09D-03 4.03D-03. 48 vectors produced by pass 4 Test12= 1.19D-14 1.96D-09 XBig12= 7.84D-06 3.55D-04. 48 vectors produced by pass 5 Test12= 1.19D-14 1.96D-09 XBig12= 5.40D-08 3.38D-05. 48 vectors produced by pass 6 Test12= 1.19D-14 1.96D-09 XBig12= 3.45D-10 2.02D-06. 12 vectors produced by pass 7 Test12= 1.19D-14 1.96D-09 XBig12= 2.05D-12 1.56D-07. 3 vectors produced by pass 8 Test12= 1.19D-14 1.96D-09 XBig12= 1.19D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-15 Solved reduced A of dimension 351 with 51 vectors. Isotropic polarizability for W= 0.000000 89.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.422912 -0.388861 -0.372687 -0.343690 -0.308594 0.031477 0.047961 0.051994 0.059918 0.069873 1.636896 1.229436 1.067144 0.724340 1.125332 0.201304 1.495434 0.230906 0.169830 0.816467 3.899002458412D+02 PT12623.700S 2021-03-13T20:12:50.000 -10.32744 -10.31888 -6.74061 -1.43292 -1.19438 -1.07359 -0.89571 -0.87569 -0.76645 -0.75493 -0.73081 -0.66418 -0.63420 -0.61304 -0.58827 -0.58703 -0.56210 -0.53139 -0.53081 -0.52509 -0.42291 -0.38886 -0.37269 -0.34369 -0.30859 0.03148 0.04796 0.05199 0.05992 0.06987 0.07797 0.08434 0.08897 0.09202 0.10121 0.10611 0.11097 0.11439 0.12900 0.13430 0.13838 0.14635 0.15430 0.16024 0.16372 0.16864 0.17678 0.18521 0.18869 0.19193 0.20171 0.21097 0.21381 0.21681 0.22491 0.23543 0.24579 0.24741 0.25601 0.27123 0.27470 0.27977 0.28621 0.29761 0.30582 0.30656 0.32204 0.32938 0.34242 0.34584 0.36324 0.36788 0.37714 0.38402 0.40835 0.40980 0.41556 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-0.00006 0.00415 0.00015 -0.00072 -0.00325 0.00053 0.00017 0.00003 0.00009 -0.00029 -0.00024 0.00045 -0.00083 0.00031 -0.00083 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 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 16 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 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|16 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 1.10434 0.88495 0.17448 0.22951 0.23458 0.73784 0.44438 0.54466 0.55414 0.49749 0.13793 0.32070 0.34321 0.13006 -0.03102 -0.00432 0.00381 0.01131 0.00865 0.00988 0.01439 0.01451 1.10437 0.88469 0.23702 0.19653 0.20685 0.74724 0.52193 0.47688 0.49641 0.47958 0.19350 0.23264 0.29672 0.10819 -0.07339 0.05204 0.03089 0.00871 0.01761 0.01165 0.01449 0.01775 0.26900 0.48040 0.02136 -0.04072 0.00697 0.00896 0.01032 1.10479 0.88445 0.24938 0.18579 0.16992 0.78215 0.55649 0.45657 0.42795 0.50251 0.15793 0.19070 0.21087 0.26326 -0.15634 -0.03324 -0.03994 0.01413 0.01375 0.01736 0.02267 0.01411 1.09526 0.89608 0.25502 0.27173 0.27542 0.85097 0.58799 0.62123 0.62634 0.61970 0.30802 0.42236 0.44076 -0.22438 0.02760 -0.04865 -0.04379 0.00844 0.01004 0.00381 0.00771 0.01128 1.09523 0.89595 0.25815 0.27209 0.27840 0.84823 0.59003 0.62273 0.63548 0.64281 0.31523 0.41281 0.45951 -0.17680 0.08911 -0.01773 0.00109 0.00544 0.00835 0.00331 0.00681 0.00900 1.13168 0.85536 0.16403 0.16930 0.17422 0.58611 0.36794 0.37656 0.38626 0.35856 0.17760 0.19272 0.22896 0.03011 0.00920 0.00370 0.01038 0.00755 0.01360 0.01409 0.00418 0.02105 0.25682 0.54335 0.28551 0.02206 0.00491 0.00369 0.00384 0.26238 0.38291 -0.10527 -0.02011 0.01988 0.00869 0.01119 0.27032 0.47365 0.02107 -0.00706 0.00643 0.00986 0.00566 0.27009 0.47720 0.03685 0.00797 0.00355 0.00985 0.00931 0.27038 0.47337 0.01604 -0.01011 0.00370 0.00617 0.01202 0.25857 0.55037 0.29040 -0.00462 0.00276 0.00501 0.00505 0.25684 0.54334 0.28603 0.02254 0.00340 0.00393 0.00512 1.10445 0.88498 0.23297 0.19454 0.19868 0.75785 0.50894 0.47369 0.48406 0.24107 0.08752 0.02154 0.09063 0.05448 0.02013 0.04568 0.04298 0.03510 0.04422 0.03276 0.04039 0.05052 1.07787 0.91680 0.42939 0.36384 0.38153 1.08655 0.84588 0.74297 0.77037 0.89215 0.61565 0.48721 0.52318 -0.00529 0.00233 -0.00071 0.00097 0.00121 0.00056 0.00266 0.00132 0.00077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C F -0.365453 -0.262297 0.243712 0.004743 -0.022939 -0.255255 -0.283160 -0.120181 0.440329 0.220067 0.185175 0.228410 -0.107541 -0.121201 0.352801 -0.137211 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C F 0.268200 -0.018584 0.004743 -0.022939 0.185074 -0.632083 0.352801 -0.137211 -0.00000 107.312 10.942 84.508 0.555 -14.683 77.638 94.866 3.581 78.700 4.421 -12.880 75.221 -17.1808 -10.1458 -0.0005 0.0008 0.0012 26.8682 87.6216 128.8138 162.2619 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 87.5142 128.5240 161.7929 217.7969 218.7433 281.6368 327.4199 485.6132 543.4330 624.5839 655.1121 667.0495 672.1164 747.8571 820.3635 866.4248 900.3699 1005.1979 1065.7032 1120.2788 1158.2825 1168.1033 1173.9388 1179.3243 1227.0619 1252.0127 1345.7033 1375.3343 1465.7270 1491.3425 1510.4889 1585.1707 1635.3255 1703.5241 2358.9109 2372.4388 2421.0246 3083.1994 3170.7045 3188.2007 3301.7407 3672.1736 1.0667 1.3876 1.6908 3.0111 3.0223 3.9199 5.6229 3.7555 3.9744 3.2689 1.1086 4.0289 6.7545 1.4031 4.0249 1.4380 1.7692 5.6685 1.9320 1.5035 1.3107 1.2045 1.0539 1.3240 1.4494 3.2494 4.6816 2.3248 1.2046 1.0356 1.0660 7.1870 8.4725 5.8684 1.0429 1.1053 1.1002 1.0324 1.1073 1.1061 1.1002 1.0826 0.0048 0.0135 0.0261 0.0842 0.0852 0.1832 0.3552 0.5218 0.6915 0.7513 0.2803 1.0562 1.7978 0.4624 1.5959 0.6360 0.8450 3.3746 1.2928 1.1118 1.0361 0.9683 0.8557 1.0849 1.2858 3.0011 4.9950 2.5909 1.5248 1.3570 1.4330 10.6402 13.3497 10.0338 3.4191 3.6653 3.7994 5.7822 6.5591 6.6241 7.0665 8.6014 0.0282 2.2321 1.7074 13.3085 13.3588 7.5974 0.1962 16.1562 11.3218 0.0172 103.3433 24.2641 17.3329 41.6116 46.2449 5.8003 4.0102 3.6786 2.4680 12.6667 0.5292 34.6496 3.7761 71.2515 12.9039 30.5674 32.1273 13.7730 6.4164 17.4781 7.5966 17.7481 281.5914 232.0757 231.3892 367.4464 326.2273 20.4625 4.0493 1.7667 4.1419 168.9579 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.01 -0.04 -0.05 0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.00 0.01 0.02 -0.00 0.00 0.00 0.02 0.01 0.03 -0.01 0.02 0.03 0.06 -0.10 0.58 0.11 -0.38 -0.38 -0.19 0.54 -0.13 0.00 -0.01 -0.01 -0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 0.06 0.07 0.01 -0.04 -0.05 0.01 -0.04 -0.04 0.01 -0.04 -0.05 0.00 -0.02 -0.02 0.01 -0.04 -0.05 -0.02 0.07 0.08 0.32 0.14 0.51 0.01 -0.05 -0.05 0.04 0.12 0.02 -0.03 0.13 0.14 -0.08 -0.01 0.12 0.05 -0.21 -0.24 -0.47 0.40 0.11 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.02 0.06 0.07 0.02 -0.08 -0.09 0.02 -0.08 -0.10 0.01 -0.03 -0.04 0.02 -0.07 -0.08 0.01 -0.03 -0.03 -0.02 0.08 0.09 -0.15 0.24 -0.33 -0.01 0.02 0.03 0.08 0.15 0.02 -0.04 0.16 0.17 -0.13 -0.03 0.14 -0.11 0.41 0.48 0.18 -0.32 0.23 0.01 -0.03 -0.03 -0.01 0.04 0.05 -0.03 -0.02 0.15 -0.06 -0.03 -0.09 -0.07 -0.12 -0.17 -0.07 0.09 0.01 -0.02 -0.06 -0.09 -0.07 0.17 0.08 0.14 -0.13 0.07 0.04 -0.38 0.25 -0.05 0.22 0.07 0.04 0.04 0.12 0.06 0.09 0.29 -0.19 -0.16 0.25 0.45 -0.08 -0.05 0.16 -0.20 0.11 -0.01 0.04 -0.02 0.07 -0.03 -0.11 -0.01 0.15 0.01 0.08 -0.07 -0.02 0.13 -0.13 -0.12 0.05 0.01 0.11 0.06 -0.07 -0.06 0.01 0.07 0.19 -0.12 0.06 -0.15 -0.12 0.09 -0.21 -0.02 0.05 0.23 0.15 0.30 -0.07 -0.14 0.26 0.10 -0.10 0.10 0.06 -0.38 -0.14 -0.20 -0.02 0.30 -0.35 0.01 -0.03 0.04 -0.03 -0.11 -0.06 -0.13 0.20 -0.20 -0.07 -0.05 0.03 -0.11 -0.08 0.04 -0.07 -0.01 -0.01 -0.04 -0.06 0.04 -0.04 0.01 -0.02 -0.02 -0.06 0.05 -0.03 -0.13 0.11 -0.03 0.04 -0.04 0.02 0.34 -0.30 -0.45 0.19 -0.26 -0.02 0.32 -0.28 0.11 -0.02 0.03 -0.03 -0.13 0.10 0.00 -0.04 0.03 0.27 -0.02 0.09 0.00 0.00 -0.00 0.04 -0.15 -0.17 0.04 -0.17 -0.19 0.05 -0.18 -0.21 -0.05 0.19 0.22 -0.02 0.06 0.07 -0.01 0.02 0.03 0.15 0.33 -0.12 -0.02 0.08 0.09 -0.18 -0.12 -0.02 0.01 -0.10 -0.11 0.22 0.06 -0.09 -0.06 0.22 0.26 -0.19 -0.20 0.27 -0.06 0.21 0.24 0.04 -0.13 -0.15 -0.15 -0.09 0.04 0.13 0.08 -0.04 0.32 0.22 -0.10 0.13 -0.07 0.09 -0.13 0.08 -0.10 -0.09 -0.10 0.07 0.04 0.03 -0.02 0.09 0.19 -0.15 -0.20 -0.30 0.21 -0.25 -0.20 0.12 0.11 -0.08 0.10 -0.22 -0.20 0.11 -0.26 -0.10 0.02 0.08 0.20 -0.14 -0.16 0.03 -0.06 0.19 0.05 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