Gaussian 16 GINC-IRENE3259 ZOUBRITL MeQClBF2_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=1)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 0 162.3130064 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFCl/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6602,1.668,1.1596;3.1532,.4331,.7789;2.035,2.1631,.0808;2.1252,1.2852,-.9392;2.7851,.261,-.5285;3.9542,-.6162,1.5643;1.3365,3.425,-.0798;.9676,3.455,-1.1021;.5017,3.4799,.6189;2.0216,4.2548,.0931;4.3371,-1.7539,1.0088;4.2915,-.4175,2.834;2.7407,2.5228,2.6315; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQClBF2_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QClBF2/Reactant/MeQClBF2. chk=MeQClBF2_ESP.chk # opt=(ReadFC,maxstep=1)wb97xd/genECP scrf=(solvent=toluene,pcm) nosym 1/6=300,8=1,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=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=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQClBF2_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQClBF2_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00467 0.00866 0.00965 0.02198 0.05113 0.05934 0.05945 0.06255 0.07287 0.10862 0.13458 0.14240 0.15548 0.17464 0.18165 0.18488 0.19335 0.21722 0.26931 0.28363 0.29781 0.34412 0.34616 0.35366 0.36021 0.38125 0.38424 0.44111 0.44329 0.48454 0.53477 0.59204 -6.25268860e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.61356 2.53520 3.22001 2.58746 2.90256 2.54877 2.74244 2.42970 2.49981 2.51078 2.05464 2.05980 2.05953 1.84857 2.30326 2.13135 1.85374 2.28543 2.14402 1.91449 2.25758 2.11111 1.88709 1.92089 2.12195 2.11678 2.04446 1.86635 1.91944 1.91964 1.91935 1.91920 1.91925 0.00010 -3.13954 -3.14074 0.00280 0.00007 3.13722 3.14100 -0.00503 -0.00024 3.13959 3.14149 0.00046 0.00213 -3.13890 -0.00022 -3.13781 3.13295 -1.06672 1.04952 -0.01351 2.07000 -2.09695 0.00029 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00005 -0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00028 -0.00028 -0.00028 -0.00033 -0.00033 -0.00033 0.00005 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00002 0.00006 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00003 -0.00004 -0.00000 0.00001 -0.00031 -0.00031 -0.00031 -0.00033 -0.00032 -0.00032 0.00000 2.61356 2.53520 3.22001 2.58746 2.90256 2.54877 2.74244 2.42970 2.49981 2.51078 2.05464 2.05980 2.05953 1.84857 2.30326 2.13136 1.85374 2.28542 2.14402 1.91449 2.25758 2.11111 1.88709 1.92089 2.12195 2.11678 2.04445 1.86636 1.91945 1.91963 1.91935 1.91919 1.91925 0.00010 -3.13958 -3.14074 0.00277 0.00007 3.13722 3.14101 -0.00504 -0.00024 3.13962 3.14150 0.00046 0.00210 -3.13894 -0.00023 -3.13781 3.13264 -1.06703 1.04921 -0.01384 2.06968 -2.09727 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000486 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.395216e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 6 6 7 7 7 2 3 13 5 6 4 7 5 11 12 8 9 10 1.383 1.3416 1.704 1.3692 1.536 1.3487 1.4512 1.2857 1.3228 1.3286 1.0873 1.09 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 105.9151 131.9673 122.1176 106.2115 130.9453 122.8431 109.6921 129.3495 120.9578 108.1224 110.0589 121.579 121.2823 117.1386 106.934 109.9758 109.9872 109.9706 109.9618 109.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 13 13 2 2 13 13 1 6 1 1 5 5 1 7 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 6 5 6 4 7 4 7 4 4 11 12 11 12 5 5 8 9 10 8 9 10 0.0058 -179.8825 -179.9513 0.1605 0.0039 179.7496 179.9662 -0.2881 -0.014 179.8855 179.9943 0.0263 0.122 -179.846 -0.0128 -179.7835 179.505 -61.1186 60.1328 -0.7743 118.6021 -120.1464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 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 9 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 17 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0.000000 1.383120 0.000000 1.341581 2.174997 0.000000 2.199530 2.175993 1.348782 0.000000 2.201149 1.369126 2.133479 1.285742 0.000000 2.656263 1.536051 3.688970 3.637094 2.552721 0.000000 2.524913 3.604052 1.451243 2.437089 3.508642 5.087868 0.000000 3.342676 4.176952 2.051238 2.464652 3.719379 5.709995 1.087265 0.000000 2.869554 4.042165 2.091566 3.143312 4.109967 5.439797 1.089979 1.783144 0.000000 2.870011 4.044336 2.091837 3.145634 4.113387 5.442997 1.089890 1.782996 1.785220 0.000000 3.813721 2.497504 4.637219 4.233637 2.971873 1.322795 6.083565 6.553031 6.500417 6.504251 0.000000 3.132797 2.498556 4.396796 4.672233 3.746518 1.328630 5.655736 6.444995 5.870220 5.873367 2.262618 0.000000 1.703939 2.822913 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0.27498 0.94005 0.55398 0.51295 0.62090 0.80300 0.36161 0.17144 0.29074 -0.15427 0.03301 0.06108 0.06369 0.01039 0.00938 0.02041 0.00998 0.00984 1.09582 0.89547 0.21502 0.27028 0.26144 0.91724 0.50754 0.60759 0.59506 0.79591 0.34069 0.32778 0.29481 -0.06836 0.00313 0.02447 -0.00947 0.01263 0.00624 0.01000 0.00993 0.01054 1.13256 0.85436 0.11029 0.17886 0.18110 0.64601 0.24895 0.32791 0.31823 0.26158 0.05354 0.02724 0.09061 -0.06157 0.00336 0.00045 -0.01446 0.07894 0.05340 0.09700 0.04124 0.04283 1.10433 0.88494 0.21767 0.18651 0.23557 0.73983 0.52415 0.46571 0.55604 0.49679 0.28492 0.16598 0.35379 0.13553 0.00221 -0.00748 0.03064 0.01233 0.00961 0.00426 0.01259 0.01917 0.26915 0.46551 0.02398 0.01216 0.00561 0.00335 0.01312 0.27038 0.47167 0.02586 -0.00699 0.01005 0.00339 0.00845 0.27040 0.47157 0.02723 -0.00568 0.00750 0.00914 0.00528 1.07784 0.91685 0.39824 0.37228 0.40945 1.07874 0.79696 0.76490 0.81649 0.86699 0.59477 0.46507 0.57918 -0.20637 0.02421 0.00849 0.02444 0.00058 0.00034 0.00139 0.00120 0.00102 1.07784 0.91687 0.39955 0.41555 0.36489 1.07948 0.79862 0.82403 0.75504 0.86179 0.60033 0.61006 0.43529 -0.21344 0.02818 0.03245 0.01725 0.00208 0.00116 0.00097 0.00009 0.00010 0.77756 1.18736 0.89512 1.08774 1.00396 1.07580 -0.38493 -0.04584 -0.04086 -0.04785 1.54052 1.54299 1.54846 0.43174 0.42699 0.41672 0.39726 0.37434 0.31963 1.08894 0.99935 0.81927 0.48998 0.39193 0.21642 0.01136 0.00526 0.01297 0.00191 0.00189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C N N N B C H H H F F Cl -0.316580 -0.823384 0.319105 -0.039528 -0.123744 0.327574 -0.435067 0.207119 0.217195 0.214573 0.006918 -0.008183 0.454003 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.450365 -0.444874 -0.397368 -0.377149 -0.362009 0.019844 0.037919 0.041896 0.056024 0.063133 2.398153 2.030812 1.740312 2.233105 1.738768 1.628177 0.205498 1.949755 0.199457 0.857475 9.626610129342D+02 -2.1211 5.2280 1.4998 5.8379 -71.5897 -47.5359 -67.1646 10.5490 1.1579 2.0508 -9.4930 14.5608 -5.0678 10.5490 1.1579 2.0508 -566.1008 -154.6836 -189.8257 -162.7946 -40.7267 -69.2217 -198.5678 -68.1873 -59.0519 7.7457 -3520.7484 -1249.7273 -1053.1001 -275.5957 -705.0564 -285.3971 -186.8247 -683.7206 -162.1636 -813.8238 -834.0378 -392.4378 -34.8864 -207.4516 -114.5385 0 -965.1992081 4.472E-9 5.736E-6 -7.0577785,10.8255945,-3.7678161,7.8429078,0.8608784,1.5247463 C01 [X(C3H3B1Cl1F2N3)] -0.8345128 2.0568572 0.5900599 0.000003020 0.000000722 -0.000000770 0.000001089 -0.000000042 -0.000002483 -0.000003486 -0.000000590 0.000003384 -0.000010747 -0.000001655 0.000002837 -0.000007842 -0.000001442 -0.000000121 0.000006352 0.000001138 -0.000006976 -0.000005278 -0.000001341 0.000004448 -0.000011466 -0.000001379 0.000008318 0.000000003 -0.000000143 0.000010495 -0.000003015 -0.000000665 0.000000378 0.000002542 0.000000484 -0.000007923 0.000014856 0.000002829 -0.000009322 0.000013972 0.000002083 -0.000002265 162.3130064 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFCl/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6616,1.669,1.1592;3.1529,.4332,.7794;2.0351,2.1631,.0808;2.1227,1.284,-.9383;2.7835,.2603,-.5277;3.9542,-.616,1.5643;1.3361,3.4248,-.0797;.9739,3.458,-1.1043;.4968,3.4763,.6137;2.0192,4.2546,.1005;4.3354,-1.7545,1.0089;4.2938,-.4173,2.8334;2.7445,2.525,2.6302; Gaussian 16 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFCl/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6602,1.668,1.1596;3.1532,.4331,.7789;2.035,2.1631,.0808;2.1252,1.2852,-.9392;2.7851,.261,-.5285;3.9542,-.6162,1.5643;1.3365,3.425,-.0798;.9676,3.455,-1.1021;.5017,3.4799,.6189;2.0216,4.2548,.0931;4.3371,-1.7539,1.0088;4.2915,-.4175,2.834;2.7407,2.5228,2.6315; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QClBF2/Reactant/MeQClBF2. chk=MeQCNBF2_NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQClBF2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQCNBF2_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 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 9 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 17 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0.000000 1.383120 0.000000 1.341581 2.174997 0.000000 2.199530 2.175993 1.348782 0.000000 2.201149 1.369126 2.133479 1.285742 0.000000 2.656263 1.536051 3.688970 3.637094 2.552721 0.000000 2.524913 3.604052 1.451243 2.437089 3.508642 5.087868 0.000000 3.342676 4.176952 2.051238 2.464652 3.719379 5.709995 1.087265 0.000000 2.869554 4.042165 2.091566 3.143312 4.109967 5.439797 1.089979 1.783144 0.000000 2.870011 4.044336 2.091837 3.145634 4.113387 5.442997 1.089890 1.782996 1.785220 0.000000 3.813721 2.497504 4.637219 4.233637 2.971873 1.322795 6.083565 6.553031 6.500417 6.504251 0.000000 3.132797 2.498556 4.396796 4.672233 3.746518 1.328630 5.655736 6.444995 5.870220 5.873367 2.262618 0.000000 1.703939 2.822913 2.670829 3.828867 3.886256 3.530472 3.183777 4.237009 3.158998 3.156034 4.844769 3.330408 0.000000 1.7637812 0.8997059 0.5980574 1 -965.199207486 PT1105.400S Tue Mar 9 17:36:09 2021 -14.48388 -10.41645 -10.35054 -10.32620 -9.63863 -7.38837 -7.37772 -7.37736 -6.97344 -1.35301 -1.32361 -1.24256 -1.06397 -1.01128 -0.91415 -0.86285 -0.76444 -0.70969 -0.68631 -0.64791 -0.63310 -0.62098 -0.60280 -0.59138 -0.56906 -0.53668 -0.53122 -0.53083 -0.52073 -0.50447 -0.48029 -0.45036 -0.44484 -0.39738 -0.37715 -0.36198 0.01985 0.03792 0.04189 0.05602 0.06314 0.07264 0.08082 0.08615 0.08731 0.08926 0.11502 0.12159 0.13328 0.13929 0.14895 0.15288 0.16186 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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 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 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 7 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 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 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 12 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 13 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 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|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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|7 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|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 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|12 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|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10455 0.88477 0.20297 0.22658 0.18748 0.76205 0.49765 0.52901 0.47571 0.48270 0.33352 0.24796 0.08745 -0.00058 -0.00850 -0.00578 0.20005 0.02558 0.02217 0.03212 0.01704 0.01248 1.10433 0.88478 0.20608 0.22498 0.21221 0.74897 0.51117 0.52471 0.50320 0.49278 0.33437 0.19220 0.11509 0.34117 0.04260 0.19777 0.11372 0.01934 0.01533 0.01981 0.00871 0.00978 1.09538 0.89599 0.28055 0.26012 0.25003 0.86930 0.63723 0.60262 0.58248 0.59971 0.46521 0.34245 0.27103 -0.27248 -0.05838 -0.05459 -0.13692 0.01156 0.00991 0.01464 0.00777 0.00723 1.09598 0.89540 0.24037 0.21460 0.27501 0.94004 0.55385 0.51302 0.62097 0.80297 0.36174 0.17160 0.29051 -0.15417 0.03328 0.06087 0.06362 0.01040 0.00939 0.02042 0.00998 0.00982 1.09582 0.89547 0.21505 0.27016 0.26153 0.91724 0.50760 0.60738 0.59523 0.79590 0.34102 0.32742 0.29478 -0.06830 0.00310 0.02444 -0.00951 0.01264 0.00624 0.01000 0.00993 0.01053 1.13256 0.85436 0.11027 0.17877 0.18122 0.64599 0.24893 0.32779 0.31836 0.26169 0.05348 0.02734 0.09068 -0.06158 0.00338 0.00047 -0.01450 0.07899 0.05347 0.09702 0.04120 0.04275 1.10433 0.88494 0.21768 0.18650 0.23557 0.73982 0.52415 0.46571 0.55603 0.49679 0.28502 0.16613 0.35354 0.13556 0.00285 -0.00764 0.03016 0.01231 0.00967 0.00423 0.01255 0.01920 0.26915 0.46551 0.02398 0.01217 0.00565 0.00335 0.01308 0.27037 0.47163 0.02645 -0.00652 0.01000 0.00340 0.00850 0.27040 0.47161 0.02661 -0.00616 0.00752 0.00913 0.00526 1.07784 0.91685 0.39820 0.37232 0.40946 1.07874 0.79689 0.76496 0.81651 0.86698 0.59461 0.46523 0.57914 -0.20640 0.02419 0.00853 0.02442 0.00058 0.00034 0.00139 0.00120 0.00103 1.07784 0.91687 0.39960 0.41553 0.36486 1.07948 0.79869 0.82399 0.75501 0.86179 0.60050 0.61006 0.43511 -0.21354 0.02818 0.03244 0.01721 0.00209 0.00115 0.00097 0.00009 0.00010 0.77756 1.18736 0.89512 1.08774 1.00396 1.07580 -0.38501 -0.04592 -0.04071 -0.04796 1.54052 1.54298 1.54847 0.43174 0.42701 0.41670 0.39726 0.37442 0.31955 1.08894 0.99964 0.81899 0.49005 0.39221 0.21609 0.01139 0.00526 0.01296 0.00191 0.00189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C N N N B C H H H F F Cl -0.316968 -0.823085 0.319152 -0.039665 -0.123673 0.327362 -0.435105 0.207122 0.216161 0.215644 0.006988 -0.008030 0.454098 -0.00000 alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.450360 -0.444843 -0.397379 -0.377146 -0.361984 0.019855 0.037919 0.041893 0.056021 0.063139 2.397852 2.031174 1.740299 2.233170 1.738735 1.628188 0.205051 1.950168 0.199446 0.856792 9.626608871040D+02 -2.1244 5.2238 1.5019 5.8359 -71.6008 -47.5357 -67.1743 10.5360 1.1754 2.0544 -9.4972 14.5679 -5.0707 10.5360 1.1754 2.0544 -566.0136 -154.6502 -189.8303 -162.7724 -40.7286 -69.1473 -198.5724 -68.1842 -59.0589 7.7418 -3519.4277 -1248.9345 -1053.8213 -275.0176 -704.1610 -284.9785 -186.7545 -683.2516 -161.8876 -813.5028 -833.9695 -392.5078 -34.9042 -207.3860 -114.5019 GINC-IRENE3259 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQClBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-965.1992075 RMSD=1.762e-09 Dipole=-0.8358134,2.0552194,0.5909085 Quadrupole=-7.0609218,10.8308561,-3.7699343,7.8332636,0.8738703,1.527363 PG=C01 [X(C3H3B1Cl1F2N3)] 0 2.6601891975 1.6680164357 1.1596200285 0 3.1531848888 0.4330895833 0.778921389 0 2.0350019885 2.1630849781 0.0807835807 0 2.1252238212 1.2852356501 -0.93924276 0 2.7850810656 0.2610158522 -0.5285171566 0 3.954212507 -0.6161532898 1.5643489385 0 1.3365060685 3.4250028818 -0.0797537251 0 0.9676033578 3.4550072784 -1.102082628 0 0.5017282814 3.4799374075 0.6189466179 0 2.0215976701 4.2548429851 0.0930881988 0 4.337128527 -1.7539110219 1.0087682679 0 4.2915345333 -0.4175444135 2.8340044525 0 2.7406635833 2.522760643 2.6314702858 Gaussian 16 GINC-IRENE3240 ZOUBRITL MeQClBF2 ES64L-G16RevC.01 2-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 162.3130064 0 1 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFCl/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6574,1.6634,1.1488;3.1408,.4346,.7448;2.0332,2.1603,.0733;2.1134,1.2979,-.9594;2.7727,.2666,-.5648;3.9399,-.6003,1.5457;1.3372,3.4253,-.0792;.9575,3.4672,-1.0977;.5066,3.4811,.6241;2.0257,4.253,.0895;4.383,-1.8693,.9757;4.2933,-.3453,2.9392;2.7491,2.5258,2.6803; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQClBF2.log nprocshared=64 mem=30GB chk=MeQClBF2.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQClBF2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 6 6 7 7 7 2 3 13 5 6 4 7 5 11 12 8 9 10 1.3808 1.3392 1.76 1.3707 1.5333 1.3478 1.4519 1.286 1.46 1.46 1.0877 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 104.9775 132.2525 122.77 107.1342 129.0673 123.7984 110.4936 129.1358 120.3706 107.9721 109.4226 122.7431 120.4507 116.8063 107.4098 110.0081 110.0385 109.646 109.6519 110.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 13 13 2 2 13 13 1 6 1 1 5 5 1 7 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 5 6 5 6 4 7 4 7 4 4 11 12 11 12 5 5 8 9 10 8 9 10 2 -0.0042 -179.8842 179.9646 0.0846 -0.0073 179.9267 -179.9799 -0.0458 0.0149 179.9028 179.8544 -0.1468 -0.0076 179.9912 0.0169 -179.9238 -179.6853 -60.3998 61.005 0.2431 119.5286 -119.0666 -0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00839 0.00865 0.01598 0.01784 0.02301 0.02411 0.05276 0.07241 0.07585 0.07944 0.12084 0.15997 0.16017 0.16076 0.21715 0.24942 0.25000 0.25003 0.26775 0.28131 0.30741 0.34832 0.34838 0.35074 0.36865 0.37075 0.40138 0.45475 0.46741 0.50806 0.53846 0.61239 0.68295 -8.00915037e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.61372 2.53522 3.21998 2.58727 2.90272 2.54883 2.74245 2.42970 2.49972 2.51075 2.05463 2.05976 2.05959 1.84860 2.30340 2.13119 1.85379 2.28501 2.14438 1.91431 2.25768 2.11119 1.88726 1.92082 2.12201 2.11639 2.04479 1.86640 1.91934 1.91982 1.91930 1.91918 1.91918 -0.00083 -3.13951 -3.14097 0.00354 0.00002 3.13861 3.14034 -0.00426 0.00140 3.14037 3.14107 -0.00011 0.00281 -3.13837 0.00085 -3.13803 -3.14141 -1.05799 1.05822 -0.00312 2.08031 -2.08667 -0.00140 -0.00007 0.00000 0.00002 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00008 -0.00004 -0.00005 -0.00009 0.00005 0.00000 0.00006 -0.00006 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00006 0.00002 0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00010 -0.00006 0.00002 0.00002 -0.00002 -0.00003 -0.00006 -0.00005 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00010 0.00018 -0.00009 0.00006 -0.00005 0.00020 0.00007 0.00008 -0.00002 -0.00019 -0.00021 -0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00001 0.00045 -0.00004 -0.00040 -0.00041 0.00010 0.00031 0.00075 -0.00074 -0.00022 -0.00008 0.00030 -0.00001 0.00009 0.00012 -0.00006 -0.00005 -0.00009 0.00081 0.00019 0.00046 -0.00016 -0.00020 -0.00027 0.00011 0.00004 -0.00119 -0.00063 -0.00010 0.00076 -0.00081 0.00005 -0.00054 -0.00048 0.00007 0.00004 0.00007 -0.00001 -0.00004 -0.00001 0.00108 -0.00026 0.00010 -0.00002 0.00011 -0.00026 -0.00011 -0.00010 0.00003 0.00021 0.00021 0.00001 -0.00001 -0.00002 0.00003 -0.00009 0.00006 -0.00050 0.00022 0.00028 0.00052 -0.00016 -0.00036 -0.00088 0.00083 0.00018 0.00025 -0.00042 0.00001 -0.00013 -0.00013 0.00006 0.00006 0.00011 0.00008 -0.00005 0.00009 -0.00004 0.00016 -0.00002 0.00015 -0.00003 -0.00030 -0.00019 0.00043 -0.00034 0.00028 -0.00049 -0.00035 -0.00019 -0.00041 -0.00040 -0.00043 -0.00061 -0.00060 -0.00062 0.00040 -0.00008 0.00000 0.00005 0.00006 -0.00006 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00005 -0.00005 0.00017 -0.00012 0.00011 -0.00006 -0.00005 -0.00013 0.00009 -0.00005 0.00017 -0.00012 -0.00000 -0.00004 -0.00000 0.00001 0.00001 0.00003 0.00089 0.00014 0.00055 -0.00020 -0.00004 -0.00029 0.00026 0.00001 -0.00149 -0.00082 0.00032 0.00042 -0.00053 -0.00044 -0.00089 -0.00067 -0.00035 -0.00036 -0.00036 -0.00063 -0.00064 -0.00064 0.00148 2.61364 2.53523 3.22002 2.58734 2.90266 2.54879 2.74243 2.42971 2.49975 2.51075 2.05464 2.05976 2.05959 1.84859 2.30336 2.13124 1.85374 2.28519 2.14426 1.91442 2.25762 2.11114 1.88713 1.92091 2.12196 2.11655 2.04467 1.86639 1.91930 1.91982 1.91931 1.91919 1.91921 0.00006 -3.13937 -3.14042 0.00334 -0.00001 3.13832 3.14060 -0.00425 -0.00009 3.13956 3.14139 0.00031 0.00227 -3.13881 -0.00004 -3.13870 3.14142 -1.05835 1.05787 -0.00375 2.07967 -2.08730 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000039 0.001071 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.758986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 6 6 7 7 7 2 3 13 5 6 4 7 5 11 12 8 9 10 1.3831 1.3416 1.7039 1.3691 1.5361 1.3488 1.4512 1.2857 1.3228 1.3286 1.0873 1.09 1.0899 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 105.9169 131.9748 122.1082 106.2142 130.9216 122.864 109.6821 129.3553 120.9625 108.1321 110.0547 121.5823 121.26 117.1577 106.9367 109.9703 109.9976 109.9678 109.961 109.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 3 3 13 13 2 2 13 13 1 6 1 1 5 5 1 7 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 6 5 6 4 7 4 7 4 4 11 12 11 12 5 5 8 9 10 8 9 10 -0.0476 -179.8807 -179.9641 0.2029 0.0014 179.8293 179.9281 -0.2441 0.0804 179.9302 179.9699 -0.0062 0.1607 -179.8153 0.0489 -179.7959 180.0103 -60.6181 60.6318 -0.1788 119.1929 -119.5573 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 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 9 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 17 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFCl/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6574,1.6633,1.1488;3.1408,.4346,.7448;2.0332,2.1603,.0733;2.1134,1.2979,-.9594;2.7727,.2666,-.5648;3.9399,-.6003,1.5457;1.3372,3.4253,-.0792;.9575,3.4672,-1.0977;.5066,3.4811,.6241;2.0257,4.253,.0895;4.383,-1.8693,.9757;4.2933,-.3453,2.9392;2.7491,2.5258,2.6803; 0.000000 1.380785 0.000000 1.339175 2.157712 0.000000 2.207698 2.169080 1.347840 0.000000 2.213711 1.370685 2.130760 1.286006 0.000000 2.631801 1.533341 3.663969 3.635187 2.562846 0.000000 2.521045 3.588355 1.451873 2.429687 3.503425 5.061650 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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|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10455 0.88477 0.20297 0.22658 0.18748 0.76205 0.49765 0.52901 0.47571 0.48270 0.33352 0.24796 0.08745 -0.00058 -0.00850 -0.00578 0.20005 0.02558 0.02217 0.03212 0.01704 0.01248 1.10433 0.88478 0.20608 0.22498 0.21221 0.74897 0.51117 0.52471 0.50320 0.49278 0.33437 0.19220 0.11509 0.34117 0.04260 0.19777 0.11372 0.01934 0.01533 0.01981 0.00871 0.00978 1.09538 0.89599 0.28055 0.26012 0.25003 0.86930 0.63723 0.60262 0.58248 0.59971 0.46521 0.34245 0.27103 -0.27248 -0.05838 -0.05459 -0.13692 0.01156 0.00991 0.01464 0.00777 0.00723 1.09598 0.89540 0.24037 0.21460 0.27501 0.94004 0.55385 0.51302 0.62097 0.80297 0.36174 0.17160 0.29051 -0.15417 0.03328 0.06087 0.06362 0.01040 0.00939 0.02042 0.00998 0.00982 1.09582 0.89547 0.21505 0.27016 0.26153 0.91724 0.50760 0.60738 0.59523 0.79590 0.34102 0.32742 0.29478 -0.06830 0.00310 0.02444 -0.00951 0.01264 0.00624 0.01000 0.00993 0.01053 1.13256 0.85436 0.11027 0.17877 0.18122 0.64599 0.24893 0.32779 0.31836 0.26169 0.05348 0.02734 0.09068 -0.06158 0.00338 0.00047 -0.01450 0.07899 0.05347 0.09702 0.04120 0.04275 1.10433 0.88494 0.21768 0.18650 0.23557 0.73982 0.52415 0.46571 0.55603 0.49679 0.28502 0.16613 0.35354 0.13556 0.00285 -0.00764 0.03016 0.01231 0.00967 0.00423 0.01255 0.01920 0.26915 0.46551 0.02398 0.01217 0.00565 0.00335 0.01308 0.27037 0.47163 0.02645 -0.00652 0.01000 0.00340 0.00850 0.27040 0.47161 0.02661 -0.00616 0.00752 0.00913 0.00526 1.07784 0.91685 0.39820 0.37232 0.40946 1.07874 0.79689 0.76496 0.81651 0.86698 0.59461 0.46523 0.57914 -0.20640 0.02419 0.00853 0.02442 0.00058 0.00034 0.00139 0.00120 0.00103 1.07784 0.91687 0.39960 0.41553 0.36486 1.07948 0.79869 0.82399 0.75501 0.86179 0.60050 0.61006 0.43511 -0.21354 0.02818 0.03244 0.01721 0.00209 0.00115 0.00097 0.00009 0.00010 0.77756 1.18736 0.89512 1.08774 1.00396 1.07580 -0.38501 -0.04592 -0.04071 -0.04796 1.54052 1.54298 1.54847 0.43174 0.42701 0.41670 0.39726 0.37442 0.31955 1.08894 0.99964 0.81899 0.49005 0.39221 0.21609 0.01139 0.00526 0.01296 0.00191 0.00189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C N N N B C H H H F F Cl -0.316969 -0.823085 0.319152 -0.039665 -0.123673 0.327362 -0.435105 0.207122 0.216161 0.215644 0.006988 -0.008030 0.454098 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.450360 -0.444843 -0.397379 -0.377146 -0.361984 0.019855 0.037919 0.041893 0.056021 0.063139 2.397852 2.031174 1.740299 2.233170 1.738735 1.628188 0.205051 1.950168 0.199446 0.856792 9.626608871433D+02 -2.1244 5.2238 1.5019 5.8359 -71.6008 -47.5357 -67.1743 10.5360 1.1754 2.0544 -9.4972 14.5679 -5.0707 10.5360 1.1754 2.0544 -566.0136 -154.6502 -189.8303 -162.7724 -40.7286 -69.1473 -198.5724 -68.1842 -59.0589 7.7418 -3519.4277 -1248.9345 -1053.8213 -275.0176 -704.1610 -284.9785 -186.7545 -683.2516 -161.8876 -813.5028 -833.9695 -392.5078 -34.9042 -207.3860 -114.5019 0 -965.1992075 5.986E-9 7.651E-5 -7.060923,10.8308564,-3.7699334,7.8332636,0.8738707,1.5273634 C01 [X(C3H3B1Cl1F2N3)] -0.8358136 2.0552194 0.5909085 0.000073286 0.000028941 -0.000050870 -0.000135740 -0.000040045 0.000175854 0.000092991 -0.000078664 -0.000016891 -0.000249932 -0.000064964 -0.000009564 0.000194188 0.000151569 -0.000093903 -0.000057636 0.000077766 -0.000048687 0.000009843 0.000008760 0.000002573 -0.000003042 -0.000005189 0.000003761 -0.000001936 -0.000017514 0.000005286 -0.000003619 -0.000005937 0.000008069 0.000017557 -0.000022307 0.000007026 0.000040615 -0.000036323 -0.000000804 0.000023426 0.000003909 0.000018149 162.3130064 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFCl/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6602,1.668,1.1596;3.1532,.4331,.7789;2.035,2.1631,.0808;2.1252,1.2852,-.9392;2.7851,.261,-.5285;3.9542,-.6162,1.5643;1.3365,3.425,-.0798;.9676,3.455,-1.1021;.5017,3.4799,.6189;2.0216,4.2548,.0931;4.3371,-1.7539,1.0088;4.2915,-.4175,2.834;2.7407,2.5228,2.6315; Gaussian 16 GINC-IRENE3240 ZOUBRITL MeQClBF2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFCl/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6602,1.668,1.1596;3.1532,.4331,.7789;2.035,2.1631,.0808;2.1252,1.2852,-.9392;2.7851,.261,-.5285;3.9542,-.6162,1.5643;1.3365,3.425,-.0798;.9676,3.455,-1.1021;.5017,3.4799,.6189;2.0216,4.2548,.0931;4.3371,-1.7539,1.0088;4.2915,-.4175,2.834;2.7407,2.5228,2.6315; MeQClBF2 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 1 1 1 2 2 3 3 4 6 6 7 7 7 2 3 13 5 6 4 7 5 11 12 8 9 10 1.3831 1.3416 1.7039 1.3691 1.5361 1.3488 1.4512 1.2857 1.3228 1.3286 1.0873 1.09 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 105.9169 131.9748 122.1082 106.2142 130.9216 122.864 109.6821 129.3553 120.9625 108.1321 110.0547 121.5823 121.26 117.1577 106.9367 109.9703 109.9976 109.9678 109.961 109.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 13 13 2 2 13 13 1 6 1 1 5 5 1 7 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 5 6 5 6 4 7 4 7 4 4 11 12 11 12 5 5 8 9 10 8 9 10 2 -0.0476 -179.8807 -179.9641 0.2029 0.0014 179.8293 179.9281 -0.2441 0.0804 179.9302 179.9699 -0.0062 0.1607 -179.8153 0.0489 -179.7959 -179.9897 -60.6181 60.6318 -0.1788 119.1929 -119.5573 -0.0801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00467 0.00866 0.00965 0.02198 0.05109 0.05926 0.05945 0.06225 0.07284 0.10856 0.13458 0.14240 0.15548 0.17470 0.18162 0.18477 0.19334 0.21722 0.26932 0.28363 0.29781 0.34412 0.34616 0.35365 0.36020 0.38123 0.38424 0.44103 0.44326 0.48454 0.53471 0.59201 Angle between quadratic step and forces= 79.13 degrees. 1 2 3 0.00380330 0.00001287 0.00000000 0.00001244 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.61372 2.53522 3.21998 2.58727 2.90272 2.54883 2.74245 2.42970 2.49972 2.51075 2.05463 2.05976 2.05959 1.84860 2.30340 2.13119 1.85379 2.28501 2.14438 1.91431 2.25768 2.11119 1.88726 1.92082 2.12201 2.11639 2.04479 1.86640 1.91934 1.91982 1.91930 1.91918 1.91918 -0.00083 -3.13951 -3.14097 0.00354 0.00002 3.13861 3.14034 -0.00426 0.00140 3.14037 3.14107 -0.00011 0.00281 -3.13837 0.00085 -3.13803 -3.14141 -1.05799 1.05822 -0.00312 2.08031 -2.08667 -0.00140 -0.00007 0.00000 0.00002 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00008 -0.00004 -0.00005 -0.00009 0.00005 0.00000 0.00006 -0.00006 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00006 0.00002 0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00010 -0.00006 0.00002 0.00002 -0.00002 -0.00003 -0.00006 -0.00005 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00003 0.00003 0.00019 -0.00015 -0.00006 -0.00001 -0.00000 0.00008 0.00003 0.00000 0.00004 -0.00006 -0.00003 -0.00013 0.00016 -0.00005 0.00041 -0.00036 0.00018 -0.00010 -0.00008 -0.00017 0.00007 -0.00006 0.00039 -0.00033 -0.00005 0.00010 -0.00018 0.00005 0.00002 0.00007 0.00093 -0.00003 0.00022 -0.00074 0.00004 -0.00139 0.00067 -0.00077 -0.00165 -0.00078 0.00043 0.00057 -0.00068 -0.00054 -0.00108 0.00022 -0.00883 -0.00875 -0.00872 -0.01041 -0.01032 -0.01030 0.00169 -0.00015 -0.00003 0.00003 0.00019 -0.00015 -0.00006 -0.00001 -0.00001 0.00008 0.00003 0.00000 0.00004 -0.00006 -0.00003 -0.00013 0.00016 -0.00005 0.00041 -0.00036 0.00018 -0.00010 -0.00008 -0.00017 0.00007 -0.00006 0.00039 -0.00033 -0.00005 0.00010 -0.00018 0.00005 0.00002 0.00007 0.00093 -0.00003 0.00022 -0.00074 0.00004 -0.00139 0.00067 -0.00077 -0.00165 -0.00078 0.00043 0.00057 -0.00068 -0.00054 -0.00108 0.00022 -0.00883 -0.00875 -0.00872 -0.01041 -0.01032 -0.01030 0.00169 2.61356 2.53520 3.22001 2.58746 2.90256 2.54877 2.74244 2.42970 2.49981 2.51078 2.05464 2.05980 2.05953 1.84857 2.30326 2.13135 1.85374 2.28543 2.14402 1.91449 2.25758 2.11111 1.88709 1.92089 2.12195 2.11678 2.04446 1.86635 1.91944 1.91964 1.91935 1.91920 1.91925 0.00010 -3.13954 -3.14074 0.00280 0.00007 3.13722 3.14100 -0.00503 -0.00025 3.13959 3.14149 0.00046 0.00213 -3.13890 -0.00022 -3.13781 3.13294 -1.06673 1.04950 -0.01353 2.06998 -2.09696 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000039 0.014042 0.003803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.500310e-07 0.000000 1.383120 0.000000 1.341581 2.174997 0.000000 2.199530 2.175993 1.348782 0.000000 2.201149 1.369126 2.133479 1.285742 0.000000 2.656263 1.536051 3.688970 3.637094 2.552721 0.000000 2.524913 3.604052 1.451243 2.437089 3.508642 5.087868 0.000000 3.342676 4.176952 2.051238 2.464652 3.719379 5.709995 1.087265 0.000000 2.869554 4.042165 2.091566 3.143312 4.109967 5.439797 1.089979 1.783144 0.000000 2.870011 4.044336 2.091837 3.145634 4.113387 5.442997 1.089890 1.782996 1.785220 0.000000 3.813721 2.497504 4.637219 4.233637 2.971873 1.322795 6.083565 6.553031 6.500417 6.504251 0.000000 3.132797 2.498556 4.396796 4.672233 3.746518 1.328630 5.655736 6.444995 5.870220 5.873367 2.262618 0.000000 1.703939 2.822913 2.670829 3.828867 3.886256 3.530472 3.183777 4.237009 3.158998 3.156034 4.844769 3.330408 0.000000 1.7637812 0.8997059 0.5980574 1 -965.199207486 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 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=1046058408. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.03D-14 2.38D-09 XBig12= 3.72D+01 2.80D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.03D-14 2.38D-09 XBig12= 5.68D+00 4.35D-01. 39 vectors produced by pass 2 Test12= 2.03D-14 2.38D-09 XBig12= 1.18D-01 4.49D-02. 39 vectors produced by pass 3 Test12= 2.03D-14 2.38D-09 XBig12= 1.56D-03 5.94D-03. 39 vectors produced by pass 4 Test12= 2.03D-14 2.38D-09 XBig12= 2.20D-05 7.33D-04. 39 vectors produced by pass 5 Test12= 2.03D-14 2.38D-09 XBig12= 2.12D-07 4.42D-05. 39 vectors produced by pass 6 Test12= 2.03D-14 2.38D-09 XBig12= 1.62D-09 4.42D-06. 20 vectors produced by pass 7 Test12= 2.03D-14 2.38D-09 XBig12= 1.15D-11 3.22D-07. 3 vectors produced by pass 8 Test12= 2.03D-14 2.38D-09 XBig12= 7.31D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 296 with 42 vectors. Isotropic polarizability for W= 0.000000 86.75 Bohr**3. 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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 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|7 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|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 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|12 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|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10455 0.88477 0.20297 0.22658 0.18748 0.76205 0.49765 0.52901 0.47571 0.48270 0.33352 0.24796 0.08745 -0.00058 -0.00850 -0.00578 0.20005 0.02558 0.02217 0.03212 0.01704 0.01248 1.10433 0.88478 0.20608 0.22498 0.21221 0.74897 0.51117 0.52471 0.50320 0.49278 0.33437 0.19220 0.11509 0.34117 0.04260 0.19777 0.11372 0.01934 0.01533 0.01981 0.00871 0.00978 1.09538 0.89599 0.28055 0.26012 0.25003 0.86930 0.63723 0.60262 0.58248 0.59971 0.46521 0.34245 0.27103 -0.27248 -0.05838 -0.05459 -0.13692 0.01156 0.00991 0.01464 0.00777 0.00723 1.09598 0.89540 0.24037 0.21460 0.27501 0.94004 0.55385 0.51302 0.62097 0.80297 0.36174 0.17160 0.29051 -0.15417 0.03328 0.06087 0.06362 0.01040 0.00939 0.02042 0.00998 0.00982 1.09582 0.89547 0.21505 0.27016 0.26153 0.91724 0.50760 0.60738 0.59523 0.79590 0.34102 0.32742 0.29478 -0.06830 0.00310 0.02444 -0.00951 0.01264 0.00624 0.01000 0.00993 0.01053 1.13256 0.85436 0.11027 0.17877 0.18122 0.64599 0.24893 0.32779 0.31836 0.26169 0.05348 0.02734 0.09068 -0.06158 0.00338 0.00047 -0.01450 0.07899 0.05347 0.09702 0.04120 0.04275 1.10433 0.88494 0.21768 0.18650 0.23557 0.73982 0.52415 0.46571 0.55603 0.49679 0.28502 0.16613 0.35354 0.13556 0.00285 -0.00764 0.03016 0.01231 0.00967 0.00423 0.01255 0.01920 0.26915 0.46551 0.02398 0.01217 0.00565 0.00335 0.01308 0.27037 0.47163 0.02645 -0.00652 0.01000 0.00340 0.00850 0.27040 0.47161 0.02661 -0.00616 0.00752 0.00913 0.00526 1.07784 0.91685 0.39820 0.37232 0.40946 1.07874 0.79689 0.76496 0.81651 0.86698 0.59461 0.46523 0.57914 -0.20640 0.02419 0.00853 0.02442 0.00058 0.00034 0.00139 0.00120 0.00103 1.07784 0.91687 0.39960 0.41553 0.36486 1.07948 0.79869 0.82399 0.75501 0.86179 0.60050 0.61006 0.43511 -0.21354 0.02818 0.03244 0.01721 0.00209 0.00115 0.00097 0.00009 0.00010 0.77756 1.18736 0.89512 1.08774 1.00396 1.07580 -0.38501 -0.04592 -0.04071 -0.04796 1.54052 1.54298 1.54847 0.43174 0.42701 0.41670 0.39726 0.37442 0.31955 1.08894 0.99964 0.81899 0.49005 0.39221 0.21609 0.01139 0.00526 0.01296 0.00191 0.00189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C N N N B C H H H F F Cl -0.316969 -0.823085 0.319152 -0.039665 -0.123674 0.327362 -0.435105 0.207122 0.216161 0.215644 0.006988 -0.008030 0.454098 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 C C N N N B C F F Cl -0.316969 -0.823085 0.319152 -0.039665 -0.123674 0.327362 0.203822 0.006988 -0.008030 0.454098 -0.00000 67.326 -19.323 96.748 11.165 7.128 96.166 67.424 -14.628 91.917 9.499 9.134 97.379 -0.0013 -0.0006 0.0019 6.5441 11.7937 15.8009 56.7891 97.7513 110.3922 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 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 56.7541 97.7366 110.3894 117.1658 219.7024 251.8258 269.2984 318.3079 339.6617 512.4167 536.2846 614.0609 631.6088 695.8184 757.3649 767.0014 1020.0780 1056.3094 1153.7667 1154.7590 1235.0344 1271.8033 1339.2417 1361.3233 1425.7092 1453.6699 1486.7596 1496.7502 1533.5334 1573.3389 3079.6852 3163.8753 3195.7465 18.2969 3.1534 11.0708 1.2170 5.9571 7.0546 7.2386 6.3146 13.3349 6.6749 11.9653 12.4953 11.0695 10.9167 12.4417 6.3978 3.7583 4.5127 4.8084 1.3240 12.8854 3.6289 11.7518 12.7948 5.1539 1.5314 1.0363 1.1957 3.7022 8.8943 1.0329 1.1070 1.1049 0.0347 0.0177 0.0795 0.0098 0.1694 0.2636 0.3093 0.3770 0.9064 1.0326 2.0275 2.7760 2.6018 3.1141 4.2048 2.2176 2.3042 2.9667 3.7713 1.0402 11.5800 3.4583 12.4186 13.9703 6.1723 1.9066 1.3496 1.5782 5.1297 12.9720 5.7721 6.5287 6.6487 0.2561 2.3605 0.7633 0.3798 1.1297 8.8798 0.4528 5.7571 6.3105 6.9395 1.4097 20.4687 43.6997 6.6825 15.1366 16.7980 48.9927 96.2955 59.4786 0.1161 189.0284 53.0951 187.1188 324.3299 101.3439 2.0437 19.7985 12.1941 113.7303 327.4134 16.2016 5.0062 0.2112 -0.01 -0.00 0.00 0.04 0.02 -0.02 0.06 0.03 -0.02 0.15 0.08 -0.05 0.13 0.07 -0.05 0.03 0.02 -0.01 0.02 0.01 -0.00 0.14 0.08 -0.05 -0.07 -0.08 -0.10 -0.04 0.03 0.14 -0.50 -0.26 0.18 0.57 0.30 -0.20 -0.20 -0.11 0.07 -0.06 -0.03 0.02 -0.12 -0.06 0.04 -0.01 -0.01 0.00 -0.05 -0.03 0.02 -0.12 -0.06 0.04 0.00 0.00 -0.00 0.24 0.12 -0.09 -0.01 -0.01 0.00 0.43 0.47 0.11 0.48 0.00 -0.44 0.10 0.05 -0.04 0.08 0.04 -0.03 -0.07 -0.03 0.03 0.00 -0.08 -0.08 -0.07 -0.07 -0.18 -0.01 0.03 -0.02 -0.09 0.08 -0.08 -0.12 0.02 -0.17 -0.05 0.07 -0.02 0.04 0.07 0.12 0.30 0.33 0.03 -0.13 -0.08 -0.08 0.02 0.02 0.49 0.13 -0.00 0.27 -0.20 0.40 -0.03 0.14 -0.27 0.01 -0.01 -0.00 0.01 -0.05 -0.02 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.05 -0.03 0.03 -0.00 -0.01 0.00 0.04 0.02 -0.02 0.54 0.26 -0.20 -0.31 -0.19 -0.42 -0.08 -0.00 0.52 0.02 0.02 -0.03 0.04 -0.02 -0.01 -0.01 0.02 -0.00 0.05 -0.09 0.01 0.02 -0.10 -0.06 0.04 -0.03 0.05 -0.02 0.04 -0.00 -0.03 -0.00 -0.06 0.03 -0.11 -0.06 0.10 0.04 0.35 -0.00 0.28 0.39 0.18 -0.05 0.45 0.17 -0.04 0.46 0.12 -0.16 0.09 -0.02 0.01 -0.06 -0.13 0.16 -0.13 0.19 0.09 -0.06 0.39 0.19 -0.13 -0.17 -0.09 0.06 -0.29 -0.15 0.10 0.04 0.02 -0.01 0.16 0.08 -0.06 0.15 0.08 -0.05 0.39 0.20 -0.13 0.01 0.29 -0.23 0.34 -0.12 0.12 -0.07 -0.04 0.03 -0.07 -0.04 0.02 -0.07 -0.03 0.02 0.35 0.18 -0.12 0.03 0.02 -0.01 0.37 0.18 -0.13 -0.09 -0.05 0.03 -0.26 -0.13 0.09 0.00 0.00 0.00 -0.08 -0.04 0.03 -0.33 -0.17 0.11 0.05 -0.37 0.21 -0.36 0.20 -0.10 0.02 0.02 -0.01 -0.01 -0.00 0.00 -0.10 -0.05 0.04 -0.01 -0.04 -0.08 0.01 0.01 0.02 0.01 -0.07 -0.07 0.03 -0.11 -0.06 0.05 -0.08 0.01 -0.03 0.15 0.15 0.09 0.00 0.27 -0.05 0.33 0.33 0.20 -0.10 0.41 0.20 -0.11 0.41 -0.18 0.26 -0.12 0.05 0.01 0.16 -0.00 -0.08 -0.13 0.09 -0.08 0.16 0.05 -0.07 0.05 0.12 -0.18 0.10 0.12 -0.17 0.10 0.11 -0.15 0.11 -0.05 -0.02 -0.17 0.13 -0.24 0.03 0.17 -0.30 0.01 0.11 -0.22 -0.01 0.11 -0.22 0.01 -0.13 0.04 -0.32 -0.28 0.42 -0.21 -0.01 0.11 0.13 -0.12 0.16 -0.11 -0.05 0.12 0.02 -0.08 -0.04 -0.27 0.04 -0.23 -0.22 0.07 -0.12 0.04 -0.05 0.03 -0.09 -0.00 0.07 0.10 -0.21 0.55 0.19 0.16 -0.08 0.30 0.14 -0.09 0.31 0.05 -0.03 0.09 -0.01 -0.06 -0.12 0.04 0.06 0.19 -0.10 0.18 -0.03 0.04 0.16 0.34 -0.08 0.14 -0.03 0.11 -0.12 0.14 0.14 0.03 0.44 0.05 -0.14 -0.06 -0.12 0.25 0.03 -0.17 0.35 0.04 -0.08 0.22 0.07 -0.09 0.22 0.07 0.07 -0.20 -0.08 -0.09 0.12 -0.10 0.00 -0.16 -0.23 -0.01 -0.04 -0.10 0.06 -0.15 -0.04 -0.08 0.06 -0.13 -0.05 -0.01 -0.15 -0.03 -0.03 -0.13 0.21 -0.28 0.23 -0.12 0.22 -0.03 -0.19 0.36 -0.01 -0.07 0.17 0.03 -0.07 0.17 0.04 0.02 -0.26 -0.33 0.03 0.22 0.40 0.01 0.06 0.11 -0.38 -0.19 0.13 0.07 0.03 -0.02 0.18 0.09 -0.06 0.05 0.03 -0.02 -0.19 -0.09 0.06 0.65 0.33 -0.22 0.02 0.01 -0.01 -0.07 -0.03 0.02 0.05 -0.17 0.05 -0.13 0.13 -0.02 -0.12 -0.06 0.04 -0.12 -0.06 0.05 0.01 0.01 -0.00 0.37 0.19 -0.13 -0.12 -0.06 0.04 -0.37 -0.19 0.13 0.41 0.20 -0.14 -0.27 -0.14 0.09 0.23 0.12 -0.08 -0.05 -0.02 0.02 0.06 0.03 -0.02 -0.09 0.29 -0.07 0.20 -0.22 0.03 -0.04 -0.02 0.01 -0.05 -0.02 0.01 -0.01 -0.01 0.00 -0.27 -0.14 0.09 0.56 0.28 -0.20 -0.03 -0.01 0.01 0.25 0.12 -0.09 -0.37 -0.19 0.13 -0.35 -0.18 0.12 -0.00 0.01 -0.00 -0.03 -0.01 0.01 -0.01 -0.02 -0.00 -0.03 0.02 0.01 0.06 0.03 -0.02 0.06 0.03 -0.02 0.01 0.00 -0.00 0.10 -0.17 0.02 0.06 -0.20 -0.09 0.01 0.07 0.12 0.10 -0.15 0.08 0.09 -0.23 -0.08 -0.02 0.04 -0.02 -0.21 0.39 -0.03 -0.13 0.21 -0.07 -0.26 0.41 -0.09 -0.23 0.42 -0.10 -0.04 0.12 0.06 -0.01 -0.04 -0.09 -0.01 0.03 0.01 -0.07 0.17 0.05 -0.09 0.13 -0.08 0.02 0.09 0.19 0.05 -0.15 -0.09 0.02 -0.10 -0.11 -0.07 0.09 -0.07 0.05 -0.01 0.13 0.32 -0.62 0.01 -0.24 0.18 -0.23 -0.14 0.23 -0.26 0.03 -0.09 -0.03 0.03 0.01 0.08 -0.00 -0.01 -0.02 -0.07 0.13 -0.00 -0.09 0.07 -0.16 -0.01 -0.00 -0.03 0.07 0.09 0.34 0.06 -0.19 -0.11 -0.07 0.09 -0.06 -0.02 -0.04 -0.10 -0.25 0.50 0.01 0.28 -0.23 0.27 0.17 -0.28 0.30 0.03 -0.07 -0.03 0.02 0.00 0.07 -0.00 -0.01 -0.01 0.15 -0.03 0.37 -0.03 0.14 0.11 0.08 -0.14 0.04 -0.02 -0.07 -0.15 -0.06 0.06 -0.10 -0.08 0.08 -0.10 -0.07 0.07 -0.13 -0.36 0.64 -0.01 0.18 -0.05 0.18 -0.02 -0.04 0.24 0.02 -0.05 -0.01 0.02 0.01 0.06 -0.00 -0.02 -0.04 -0.00 -0.00 0.01 0.00 0.00 0.00 0.07 0.03 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.13 -0.06 0.04 0.29 0.17 -0.10 -0.11 0.64 -0.01 0.43 -0.48 -0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.24 -0.16 -0.08 -0.14 -0.42 0.04 -0.07 -0.00 0.04 -0.10 -0.02 0.02 0.28 0.48 -0.27 0.26 -0.41 -0.03 0.05 -0.02 -0.02 0.02 -0.03 -0.00 0.01 0.02 0.00 0.01 0.01 0.04 -0.09 -0.03 0.08 0.01 0.24 -0.00 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