Gaussian 16 GINC-IRENE3531 ZOUBRITL MeQMeBF2 TS1 ES64L-G16RevC.01 5-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,nofreeze,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 138.87070640000002 0 1 AuxInfo=1/0/N:15,1,2,3,7,13,14,6,5,4/E:(6,7)/CRV:3.3,4.3,5.4,9.2/rA:18nCC3C3NN2NB4HHHHHFFCHHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;s15;s15;/rC:1.6069,-.0754,-.0647;-.2594,-1.6165,.6881;-1.6251,-1.546,.5967;.2215,-.4878,.1006;-.7678,.2719,-.3466;-1.849,-.3769,-.0404;-3.0504,-2.2287,.9097;-3.1568,-.5211,-.0129;-3.8405,-1.1665,.3079;2.1392,-.8143,-.6626;1.5972,.8838,-.5757;2.0774,.0241,.9129;-3.3703,-3.3531,.1974;-3.4471,-2.2644,2.2195;.6704,-2.6823,1.2974;1.6665,-2.5359,.9352;.6622,-2.5951,2.3638;.3284,-3.6565,1.0166; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQMeBF2_TS1.log nprocshared=64 mem=30GB chk=MeQMeBF2_TS1.chk # opt=(calcfc,ts,maxstep=10,nofreeze,noeigentest) freq wb97xd/genecp s 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,29=2000,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQMeBF2 TS1 Add virtual bond connecting atoms H9 and H8 Dist= 1.88D+00. Add virtual bond connecting atoms H8 and N6 Dist= 2.49D+00. Add virtual bond connecting atoms H9 and B7 Dist= 2.75D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 15 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 17 18 1.4549 1.0894 1.0868 1.0895 1.3706 1.3603 1.54 1.3501 1.6111 1.3251 1.2976 1.316 1.4543 1.3689 1.369 0.9935 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 15 15 15 15 15 15 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 16 17 18 17 18 18 109.5951 107.1623 109.5807 110.1787 110.0846 110.1894 106.3084 131.5704 122.1213 103.963 147.8651 108.1718 128.3834 120.6688 110.9478 104.8226 113.9583 93.4493 152.5924 95.207 116.981 116.9548 104.9289 104.9215 114.1263 139.6239 103.548 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 10 10 11 11 12 12 4 4 15 15 3 3 15 15 3 3 3 4 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 8 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 18 16 17 18 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 7 60.7091 -119.3657 -179.7425 0.1828 -60.1893 119.7359 0.0129 -179.875 179.9956 0.1077 179.9139 -0.0172 -0.0708 179.998 163.656 -76.344 43.656 -16.3636 103.6364 -136.3636 -0.005 -179.9546 179.9323 -0.0173 179.909 -70.4164 70.2503 0.0235 109.6981 -109.6352 -179.9233 0.014 -0.0054 179.8854 0.0039 -179.8961 -0.0194 -119.7411 119.6723 0.0134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05013 0.00073 0.00123 0.00263 0.00404 0.00883 0.01006 0.01302 0.02431 0.04507 0.04842 0.05071 0.05326 0.05723 0.05804 0.06016 0.06040 0.08020 0.09337 0.11458 0.12307 0.12847 0.13413 0.13609 0.14254 0.15088 0.16579 0.17798 0.18146 0.20561 0.21168 0.23620 0.26152 0.27588 0.31032 0.33252 0.34706 0.35188 0.35905 0.37808 0.38765 0.38879 0.39162 0.39330 0.40594 0.48029 0.50763 0.58210 4.398217901e-14 0.00000000e+00 Linear search 1 2 0.00007689 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.74499 2.06011 2.05424 2.06016 2.59965 2.57448 2.80982 2.55360 3.03031 2.50884 2.44936 2.50709 2.77112 2.59327 2.59339 1.85938 2.06566 2.06580 2.05774 1.91590 1.87947 1.91564 1.91738 1.91746 1.91764 1.82220 2.31325 2.14774 1.84052 2.55234 1.89033 2.22525 2.09723 1.96071 1.82393 1.97743 1.62629 2.67947 1.66679 2.05117 2.05040 1.82464 1.82454 1.97956 2.44691 1.79446 1.94215 1.94106 1.91028 1.88770 1.89083 1.89038 1.06675 -2.07358 -3.12952 0.01334 -1.04244 2.10042 0.00024 -3.13904 3.13967 0.00039 -3.14081 -0.00040 0.00269 -3.14009 2.10832 -2.06902 0.01903 -1.03578 1.07007 -3.12506 -0.00003 -3.14104 3.14022 -0.00080 3.14034 -1.23080 1.22864 0.00109 1.91313 -1.91062 3.14089 0.00038 -0.00021 3.14008 0.00016 -3.14024 -0.00090 -2.10062 2.09796 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00020 -0.00021 -0.00021 -0.00022 -0.00021 -0.00023 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00020 -0.00021 -0.00021 -0.00022 -0.00021 -0.00023 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 2.74499 2.06011 2.05424 2.06016 2.59965 2.57448 2.80984 2.55360 3.03031 2.50884 2.44936 2.50709 2.77112 2.59327 2.59339 1.85938 2.06566 2.06579 2.05774 1.91589 1.87947 1.91565 1.91738 1.91747 1.91764 1.82220 2.31326 2.14773 1.84052 2.55234 1.89032 2.22525 2.09723 1.96071 1.82393 1.97743 1.62629 2.67947 1.66679 2.05117 2.05040 1.82464 1.82455 1.97956 2.44691 1.79446 1.94213 1.94106 1.91030 1.88770 1.89082 1.89038 1.06655 -2.07379 -3.12973 0.01312 -1.04266 2.10019 0.00025 -3.13903 3.13967 0.00039 -3.14082 -0.00040 0.00268 -3.14008 2.10838 -2.06896 0.01910 -1.03572 1.07012 -3.12500 -0.00002 -3.14105 3.14022 -0.00081 3.14035 -1.23080 1.22864 0.00110 1.91314 -1.91061 3.14091 0.00039 -0.00022 3.14010 0.00016 -3.14026 -0.00091 -2.10062 2.09795 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000392 0.000077 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.971405e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 15 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 17 18 1.4526 1.0902 1.0871 1.0902 1.3757 1.3624 1.4869 1.3513 1.6036 1.3276 1.2961 1.3267 1.4664 1.3723 1.3724 0.9839 1.0931 1.0932 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 15 15 15 15 15 15 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 16 17 18 17 18 18 109.7729 107.6859 109.7579 109.858 109.8624 109.8726 104.4042 132.5395 123.0562 105.4541 146.2382 108.3076 127.4975 120.1623 112.3402 104.5033 113.2982 93.1794 153.5224 95.5 117.5233 117.4791 104.5444 104.5383 113.4205 140.1977 102.8153 111.2768 111.2144 109.4511 108.1573 108.3364 108.3109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 10 10 11 11 12 12 4 4 15 15 3 3 15 15 3 3 3 4 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 18 16 17 18 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 61.1205 -118.8071 -179.308 0.7644 -59.7275 120.3449 0.014 -179.8539 179.89 0.0221 -179.955 -0.0226 0.1541 -179.9136 120.7976 -118.546 1.0904 -59.3457 61.3107 -179.0529 -0.0015 -179.9683 179.9212 -0.0456 179.9281 -70.5198 70.3957 0.0622 109.6143 -109.4702 179.9595 0.0217 -0.012 179.9136 0.009 -179.9226 -0.0517 -120.3564 120.2043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 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 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.87070640000002 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-0.00119 0.00010 0.00113 0.00251 0.00209 -0.00436 0.00293 -0.00031 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 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 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 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 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 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|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88491 0.17799 0.22976 0.23205 0.74001 0.44972 0.54430 0.54960 0.50285 0.13612 0.34372 0.33969 0.09770 -0.02062 0.01623 0.01661 0.00969 0.01337 0.00827 0.01533 0.01086 1.10447 0.88479 0.23684 0.20046 0.19009 0.75721 0.53418 0.48077 0.47426 0.43859 0.22703 0.16178 0.28621 -0.23266 0.11447 -0.02224 0.01800 0.01132 0.01635 0.01382 0.02428 0.02399 1.10444 0.88457 0.24663 0.20790 0.18278 0.76370 0.54494 0.49303 0.46236 0.51277 0.14463 0.18537 0.28631 0.22083 0.12951 0.09984 0.06027 0.00971 0.01136 0.01302 0.02405 0.01545 1.09540 0.89596 0.25157 0.25939 0.27674 0.87175 0.58481 0.59725 0.62957 0.61338 0.29058 0.33418 0.47200 -0.27092 -0.07440 -0.10566 -0.06597 0.00759 0.00955 0.00691 0.01400 0.01493 1.09590 0.89542 0.20593 0.28261 0.24761 0.92956 0.50039 0.63239 0.56804 0.82119 0.10394 0.31531 0.37775 0.07318 0.13841 0.06851 0.02457 0.00721 0.01417 0.00775 0.00910 0.02148 1.09559 0.89574 0.27244 0.25215 0.24633 0.89439 0.62265 0.57841 0.57080 0.70702 0.32578 0.29487 0.43126 -0.43902 0.18592 -0.05270 -0.02222 0.00722 0.00780 0.00685 0.01438 0.01230 1.13263 0.85477 0.15052 0.14096 0.15356 0.62826 0.35726 0.31804 0.30765 0.16452 0.06213 0.09796 0.12685 -0.08444 0.01773 0.00336 0.00207 0.07850 0.05609 0.07890 0.04437 0.04923 0.18876 0.42904 0.00569 0.00700 0.03478 0.01524 0.00630 0.25772 0.60745 0.21187 -0.02425 0.00704 0.00471 0.00174 0.27080 0.47233 0.02766 -0.01289 0.00568 0.00858 0.00771 0.26931 0.46667 0.01793 0.00313 0.00301 0.01207 0.00705 0.27077 0.47165 0.02352 -0.01101 0.00514 0.00491 0.01172 1.07784 0.91686 0.40944 0.37264 0.39881 1.07485 0.81195 0.76185 0.79893 0.87725 0.62069 0.50202 0.57989 -0.17138 0.02498 -0.00106 0.04193 0.00047 0.00030 0.00130 0.00089 0.00068 1.07784 0.91686 0.40773 0.41142 0.36174 1.07505 0.80964 0.81525 0.74782 0.87606 0.61504 0.62713 0.46028 -0.17231 0.02543 0.03199 0.00922 0.00177 0.00101 0.00070 0.00009 0.00008 1.10420 0.88495 0.21588 0.21349 0.22370 0.72956 0.51707 0.51471 0.52917 0.48133 0.27404 0.28586 0.32844 0.27367 0.05025 -0.02595 -0.00649 0.01251 0.00587 0.00541 0.00950 0.00859 0.27643 0.48533 0.05335 0.01075 0.01291 0.00531 0.00619 0.27473 0.47353 0.01185 -0.00176 0.00524 0.00509 0.01349 0.27458 0.47248 0.02408 -0.00090 0.00575 0.01232 0.00583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C N N N B H H H H H F F C H H H -0.402486 0.056005 -0.603475 0.291386 -0.340442 0.092071 0.259064 0.313185 -0.066280 0.220135 0.220822 0.223310 -0.101111 -0.099825 -0.635759 0.149719 0.217821 0.205858 -0.00000 8.1290 1.7881 -0.6264 8.3469 -71.6762 -68.0210 -62.7402 -17.7926 7.8315 2.2880 -4.1971 -0.5419 4.7389 -17.7926 7.8315 2.2880 262.2013 277.7102 -105.7237 124.2330 141.2428 -60.1255 88.2555 90.3382 -34.0264 -19.0822 -1795.2205 -1347.3058 -382.7225 -646.7501 271.2837 -618.0567 233.5217 227.7483 259.1750 -664.9350 -397.6159 -282.7995 143.0652 97.5737 -192.8106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.87070640000002 AuxInfo=1/0/N:15,1,2,3,7,13,14,6,5,4/E:(6,7)/CRV:3.3,4.3,5.4,9.2/rA:18nCC3C3NN2NB4HHHHHFFCHHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;s15;s15;/rC:1.5951,-.0435,.0084;-.2467,-1.6291,.6933;-1.6143,-1.5472,.5696;.2135,-.4719,.1408;-.7699,.2999,-.3061;-1.8506,-.3638,-.0384;-3.023,-2.2619,.8455;-3.1658,-.5379,-.0297;-3.8396,-1.1941,.2595;2.1444,-.7549,-.6086;1.5937,.9339,-.4674;2.0558,.0249,.9941;-3.3258,-3.3748,.1019;-3.4469,-2.3444,2.1481;.6503,-2.6654,1.2698;1.3516,-3.0438,.5215;1.2284,-2.2666,2.1075;.0533,-3.5005,1.6329; 0.000000 2.524931 0.000000 3.588385 1.375676 0.000000 1.452584 1.362355 2.163546 0.000000 2.410502 2.234633 2.211674 1.327623 0.000000 3.460951 2.170070 1.351305 2.074723 1.296145 0.000000 5.191283 2.851638 1.603568 3.765066 3.600753 2.399748 0.000000 4.786723 3.199209 1.945509 3.384264 2.553145 1.326694 1.938710 0.000000 5.560834 3.645042 2.274326 4.118603 3.460412 2.175780 1.466414 0.983944 0.000000 1.090163 2.859326 4.017856 2.090423 3.114045 4.054381 5.575554 5.346048 6.062469 0.000000 1.087056 3.361967 4.185966 2.061822 2.452505 3.705586 5.766357 5.001082 5.880219 1.781925 0.000000 1.090189 2.850894 4.015168 2.090256 3.122715 4.059285 5.571927 5.350761 6.064756 1.784537 1.782106 0.000000 5.943277 3.588710 2.547244 4.577706 4.494726 3.355946 1.372300 2.844487 2.245954 6.106672 6.564362 6.427811 0.000000 5.940930 3.587468 2.546704 4.575373 4.492396 3.354387 1.372361 2.843430 2.245909 6.433334 6.557113 6.101266 2.294277 0.000000 3.059064 1.486893 2.620922 2.505338 3.646026 3.641940 3.719717 4.558276 4.831610 3.067551 4.106380 3.047790 4.204445 4.202634 0.000000 3.053535 2.141329 3.322466 2.838078 4.045488 4.213114 4.455736 5.195236 5.517079 2.672836 4.105860 3.183705 4.707903 5.114789 1.093099 0.000000 3.079395 2.140614 3.311145 2.849346 4.050410 4.207882 4.434780 5.183159 5.499956 3.240513 4.123897 2.678641 5.098239 4.676151 1.093173 1.770493 0.000000 4.119082 2.115394 2.779693 3.379962 4.345130 4.032002 3.408435 4.680115 4.728585 4.115157 5.142718 4.104450 3.711901 3.722008 1.088907 1.769039 1.768815 0.000000 2.5035073 0.8167024 0.7075143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1543211755. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 1.59D-14 1.75D-09 XBig12= 1.88D-01 1.15D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.59D-14 1.75D-09 XBig12= 1.54D-02 3.53D-02. 51 vectors produced by pass 2 Test12= 1.59D-14 1.75D-09 XBig12= 4.63D-04 3.55D-03. 51 vectors produced by pass 3 Test12= 1.59D-14 1.75D-09 XBig12= 5.89D-06 3.48D-04. 51 vectors produced by pass 4 Test12= 1.59D-14 1.75D-09 XBig12= 5.31D-08 2.87D-05. 51 vectors produced by pass 5 Test12= 1.59D-14 1.75D-09 XBig12= 3.65D-10 1.75D-06. 50 vectors produced by pass 6 Test12= 1.59D-14 1.75D-09 XBig12= 2.12D-12 1.56D-07. 18 vectors produced by pass 7 Test12= 1.59D-14 1.75D-09 XBig12= 1.30D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 374 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 101.330 4.526 95.563 -0.956 -15.581 75.118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 7 7 7 5 1 1 1 1 1 9 9 6 1 1 1 -0.002507464 0.000105066 0.000129276 0.025955689 -0.027847246 0.014716544 0.001737369 0.004586405 -0.002429360 -0.009021325 -0.004643499 0.002486271 -0.003236462 0.005152574 -0.002832920 -0.003919751 0.003714735 -0.001865854 0.003952222 0.003905138 -0.002024732 0.002960648 0.001886253 -0.000931467 -0.000897701 -0.000880425 0.000443033 0.000378731 0.000595053 -0.000568183 0.000701596 0.000109328 -0.000096287 0.000304172 0.000534211 -0.000135924 -0.001088113 -0.002430076 -0.000431095 -0.001183537 -0.000977741 0.002137991 -0.023926691 0.028740985 -0.016831420 0.013627915 -0.000603755 -0.003411334 0.000597061 0.000340387 0.014701378 -0.004434360 -0.012287393 -0.003055918 0.028740985 0.008851492 8 -546.056039828 PT53727.400S Fri Mar 5 11:49:49 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 C C C N N N B F F C 0.261781 0.056005 -0.603475 0.291386 -0.340442 0.405256 0.192784 -0.101111 -0.099825 -0.062360 -0.00000 -10.36077 -10.35076 -10.31291 -10.31129 -6.93562 -1.29295 -1.26353 -1.24994 -1.05928 -0.95761 -0.87833 -0.84114 -0.75476 -0.72747 -0.65365 -0.62226 -0.62128 -0.59351 -0.58034 -0.56631 -0.54033 -0.53543 -0.52609 -0.52523 -0.51910 -0.50123 -0.48833 -0.47158 -0.44816 -0.43443 -0.40487 -0.37809 -0.35745 0.03209 0.03360 0.05311 0.06132 0.06456 0.07673 0.08223 0.08400 0.08670 0.09628 0.10201 0.10281 0.11424 0.11801 0.12656 0.13828 0.14224 0.14549 0.15911 0.16630 0.17351 0.17658 0.18216 0.18602 0.18669 0.19749 0.19794 0.21018 0.21423 0.22089 0.22578 0.23383 0.24452 0.25171 0.25790 0.26134 0.27795 0.28423 0.28584 0.29212 0.30237 0.30772 0.30986 0.31370 0.32490 0.32939 0.34160 0.35692 0.36675 0.37404 0.37946 0.38364 0.39041 0.40102 0.41603 0.42236 0.42359 0.43523 0.45769 0.46091 0.46624 0.47219 0.48817 0.50126 0.50599 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204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 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 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|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88492 0.17927 0.22940 0.23165 0.73991 0.45167 0.54369 0.54965 0.49213 0.13757 0.33743 0.33779 0.08815 -0.01990 0.00891 0.00975 0.01000 0.01354 0.00777 0.01528 0.01097 1.10444 0.88474 0.23832 0.20323 0.19063 0.75879 0.53621 0.48188 0.47544 0.42604 0.19350 0.14259 0.29208 -0.38411 0.13083 -0.05223 0.02093 0.01038 0.01704 0.01489 0.02560 0.02452 1.10444 0.88459 0.24557 0.20953 0.18224 0.76320 0.54453 0.49534 0.46155 0.50599 0.15695 0.18506 0.29418 0.27296 0.13957 0.12181 0.06639 0.00934 0.01115 0.01287 0.02381 0.01601 1.09540 0.89595 0.25154 0.25864 0.27766 0.87127 0.58438 0.59587 0.63140 0.61780 0.30063 0.33070 0.47555 -0.27187 -0.08472 -0.09911 -0.06690 0.00726 0.00924 0.00714 0.01412 0.01505 1.09592 0.89540 0.20658 0.28340 0.24501 0.93106 0.50130 0.63395 0.56331 0.82192 0.10599 0.31204 0.37821 0.08154 0.14792 0.06873 0.01753 0.00715 0.01382 0.00783 0.00924 0.02179 1.09559 0.89573 0.27349 0.25133 0.24553 0.89511 0.62426 0.57704 0.56939 0.71154 0.32564 0.28725 0.43652 -0.43525 0.18718 -0.05904 -0.02349 0.00684 0.00765 0.00702 0.01442 0.01256 1.13266 0.85475 0.15143 0.13985 0.15202 0.62885 0.35652 0.31720 0.30617 0.17365 0.06553 0.09683 0.12738 -0.09155 0.01976 0.00415 0.00258 0.07848 0.05610 0.07765 0.04309 0.04997 0.18897 0.42956 0.01348 0.00677 0.03397 0.01604 0.00571 0.25721 0.60675 0.20518 -0.02171 0.00713 0.00482 0.00159 0.27056 0.47383 0.02907 -0.00827 0.00582 0.00821 0.00792 0.26934 0.46698 0.01592 -0.00175 0.00303 0.01231 0.00677 0.27053 0.47407 0.03053 -0.00734 0.00509 0.00497 0.01189 1.07784 0.91686 0.40969 0.37309 0.39778 1.07522 0.81221 0.76213 0.79745 0.87681 0.62180 0.50625 0.57621 -0.17213 0.02468 -0.00165 0.04134 0.00048 0.00031 0.00133 0.00085 0.00065 1.07784 0.91686 0.40688 0.41120 0.36248 1.07523 0.80831 0.81483 0.74862 0.87681 0.61337 0.62672 0.46427 -0.17233 0.02341 0.03103 0.00985 0.00171 0.00102 0.00069 0.00010 0.00009 1.10420 0.88502 0.21741 0.21414 0.21893 0.72835 0.52347 0.51558 0.52441 0.49850 0.29838 0.28659 0.31909 0.36987 0.09689 -0.01958 -0.03831 0.00530 0.01321 0.00875 0.00403 0.01290 0.26843 0.47771 0.03669 0.00781 0.00859 0.00597 0.00845 0.26836 0.47720 0.03425 0.00663 0.00746 0.00551 0.01002 0.26865 0.47504 0.01854 -0.02149 0.00690 0.01024 0.00606 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C N N N B H H H H H F F C H H H -0.363890 0.264288 -0.707083 0.282999 -0.349637 0.093695 0.256921 0.305502 -0.060987 0.212854 0.227408 0.210261 -0.099200 -0.098985 -0.787146 0.186367 0.190570 0.236063 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.448159 -0.434431 -0.404871 -0.378088 -0.357451 0.032093 0.033598 0.053112 0.061320 0.064557 2.286272 2.036054 1.724505 1.927710 1.478400 1.927714 0.170085 0.137564 0.181842 0.216013 5.442010538024D+02 8.0857 1.8218 -0.4283 8.2994 -71.5874 -68.3991 -62.4874 -17.9610 7.5748 1.9259 -4.0960 -0.9078 5.0039 -17.9610 7.5748 1.9259 259.3267 280.4377 -103.9415 125.5028 141.5188 -57.4234 87.4459 90.4628 -32.0312 -17.6910 -1775.1173 -1379.3489 -366.4773 -650.3309 251.1712 -629.1364 217.6963 209.9754 252.1090 -666.6108 -386.2448 -282.3111 137.3279 87.7214 -194.1534 0 -546.0560398 7.97E-9 1.635E-6 -3.0453091,-0.6749439,3.720253,-13.3535378,5.6316978,1.4318571 C01 [X(C4H8B1F2N3)] 3.1811407 0.7167632 -0.1685165 0.000001782 -0.000000410 0.000002730 -0.000001875 0.000002242 -0.000004074 0.000000092 0.000000435 -0.000001017 0.000000139 0.000000874 0.000001984 0.000000428 0.000000194 0.000000980 0.000000043 0.000001114 0.000002008 -0.000000642 0.000000039 -0.000000582 0.000000186 0.000000691 0.000000493 0.000000171 0.000000281 -0.000000889 -0.000000933 0.000001178 0.000000722 -0.000000048 0.000000762 0.000003040 -0.000000331 0.000000428 0.000001976 -0.000000080 0.000001158 -0.000002835 -0.000000085 -0.000001893 -0.000001178 0.000002795 -0.000002948 0.000003161 -0.000001153 0.000001066 -0.000001906 -0.000001605 -0.000003524 -0.000002508 0.000001118 -0.000001688 -0.000002105 138.87070640000002 AuxInfo=1/0/N:15,1,2,3,7,13,14,6,5,4/E:(6,7)/CRV:3.3,4.3,5.4,9.2/rA:18nCC3C3NN2NB4HHHHHFFCHHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;s15;s15;/rC:1.5951,-.0435,.0084;-.2466,-1.6291,.6933;-1.6143,-1.5472,.5696;.2135,-.4719,.1408;-.7699,.2999,-.3061;-1.8506,-.3638,-.0384;-3.023,-2.2619,.8455;-3.1658,-.5379,-.0297;-3.8396,-1.1941,.2595;2.1444,-.7549,-.6086;1.5937,.9339,-.4674;2.0558,.0249,.9941;-3.3258,-3.3748,.1019;-3.4469,-2.3444,2.1481;.6503,-2.6654,1.2698;1.3516,-3.0438,.5215;1.2284,-2.2666,2.1075;.0533,-3.5005,1.6329; Gaussian 16 GINC-IRENE3531 ZOUBRITL MeQMeBF2 TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.87070640000002 AuxInfo=1/0/N:15,1,2,3,7,13,14,6,5,4/E:(6,7)/CRV:3.3,4.3,5.4,9.2/rA:18nCC3C3NN2NB4HHHHHFFCHHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;s15;s15;/rC:1.5951,-.0435,.0084;-.2467,-1.6291,.6933;-1.6143,-1.5472,.5696;.2135,-.4719,.1408;-.7699,.2999,-.3061;-1.8506,-.3638,-.0384;-3.023,-2.2619,.8455;-3.1658,-.5379,-.0297;-3.8396,-1.1941,.2595;2.1444,-.7549,-.6086;1.5937,.9339,-.4674;2.0558,.0249,.9941;-3.3258,-3.3748,.1019;-3.4469,-2.3444,2.1481;.6503,-2.6654,1.2698;1.3516,-3.0438,.5215;1.2284,-2.2666,2.1075;.0533,-3.5005,1.6329; MeQMeBF2 TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 15 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 17 18 1.4526 1.0902 1.0871 1.0902 1.3757 1.3624 1.4869 1.3513 1.6036 1.3276 1.2961 1.3267 1.4664 1.3723 1.3724 0.9839 1.0931 1.0932 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 15 15 15 15 15 15 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 16 17 18 17 18 18 109.7729 107.6859 109.7579 109.858 109.8624 109.8726 104.4042 132.5395 123.0562 105.4541 146.2382 108.3076 127.4975 120.1623 112.3402 104.5033 113.2982 93.1794 153.5224 95.5 117.5233 117.4791 104.5444 104.5383 113.4205 140.1977 102.8153 111.2768 111.2144 109.4511 108.1573 108.3364 108.3109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 10 10 11 11 12 12 4 4 15 15 3 3 15 15 3 3 3 4 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 8 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 18 16 17 18 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 7 61.1205 -118.8071 -179.308 0.7644 -59.7275 120.3449 0.014 -179.8539 179.89 0.0221 -179.955 -0.0226 0.1541 -179.9136 120.7976 -118.546 1.0904 -59.3457 61.3107 -179.0529 -0.0015 -179.9683 179.9212 -0.0456 179.9281 -70.5198 70.3957 0.0622 109.6143 -109.4702 179.9595 0.0217 -0.012 179.9136 0.009 -179.9226 -0.0517 -120.3564 120.2043 0.0364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04935 0.00080 0.00130 0.00256 0.00402 0.00886 0.01034 0.01311 0.02383 0.04444 0.04806 0.04837 0.05256 0.05645 0.05658 0.05991 0.06015 0.07919 0.09200 0.11575 0.12580 0.12948 0.13110 0.13521 0.14305 0.15219 0.16170 0.17381 0.18111 0.20282 0.21702 0.24091 0.25725 0.30219 0.32167 0.33574 0.33887 0.34579 0.34646 0.34956 0.35276 0.35829 0.37851 0.38569 0.40394 0.47496 0.50623 0.58162 R12 R16 R13 A19 A18 1 -0.66193 0.54061 -0.28081 -0.21008 0.15609 A26 A11 A23 A24 D27 Angle between quadratic step and forces= 80.67 degrees. 1 2 0.00006822 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.74499 2.06011 2.05424 2.06016 2.59965 2.57448 2.80982 2.55360 3.03031 2.50884 2.44936 2.50709 2.77112 2.59327 2.59339 1.85938 2.06566 2.06580 2.05774 1.91590 1.87947 1.91564 1.91738 1.91746 1.91764 1.82220 2.31325 2.14774 1.84052 2.55234 1.89033 2.22525 2.09723 1.96071 1.82393 1.97743 1.62629 2.67947 1.66679 2.05117 2.05040 1.82464 1.82454 1.97956 2.44691 1.79446 1.94215 1.94106 1.91028 1.88770 1.89083 1.89038 1.06675 -2.07358 -3.12952 0.01334 -1.04244 2.10042 0.00024 -3.13904 3.13967 0.00039 -3.14081 -0.00040 0.00269 -3.14009 2.10832 -2.06902 0.01903 -1.03578 1.07007 -3.12506 -0.00003 -3.14104 3.14022 -0.00080 3.14034 -1.23080 1.22864 0.00109 1.91313 -1.91062 3.14089 0.00038 -0.00021 3.14008 0.00016 -3.14024 -0.00090 -2.10062 2.09796 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -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 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00017 -0.00018 -0.00018 -0.00019 -0.00019 -0.00019 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00017 -0.00018 -0.00018 -0.00019 -0.00019 -0.00019 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 2.74499 2.06011 2.05424 2.06016 2.59965 2.57448 2.80983 2.55360 3.03031 2.50884 2.44936 2.50709 2.77112 2.59327 2.59339 1.85938 2.06566 2.06579 2.05774 1.91589 1.87947 1.91564 1.91738 1.91747 1.91764 1.82220 2.31326 2.14773 1.84052 2.55234 1.89032 2.22525 2.09723 1.96071 1.82393 1.97743 1.62629 2.67947 1.66679 2.05117 2.05040 1.82464 1.82455 1.97956 2.44691 1.79446 1.94213 1.94106 1.91030 1.88770 1.89082 1.89038 1.06658 -2.07376 -3.12970 0.01315 -1.04263 2.10022 0.00025 -3.13904 3.13967 0.00039 -3.14082 -0.00040 0.00268 -3.14009 2.10838 -2.06896 0.01910 -1.03572 1.07013 -3.12500 -0.00002 -3.14105 3.14022 -0.00081 3.14035 -1.23080 1.22864 0.00110 1.91314 -1.91061 3.14090 0.00039 -0.00022 3.14010 0.00016 -3.14026 -0.00092 -2.10063 2.09795 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000339 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.770386e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 15 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 17 18 1.4526 1.0902 1.0871 1.0902 1.3757 1.3624 1.4869 1.3513 1.6036 1.3276 1.2961 1.3267 1.4664 1.3723 1.3724 0.9839 1.0931 1.0932 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 15 15 15 15 15 15 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 16 17 18 17 18 18 109.7729 107.6859 109.7579 109.858 109.8624 109.8726 104.4042 132.5395 123.0562 105.4541 146.2382 108.3076 127.4975 120.1623 112.3402 104.5033 113.2982 93.1794 153.5224 95.5 117.5233 117.4791 104.5444 104.5383 113.4205 140.1977 102.8153 111.2768 111.2144 109.4511 108.1573 108.3364 108.3109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 10 10 11 11 12 12 4 4 15 15 3 3 15 15 3 3 3 4 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 18 16 17 18 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 61.1205 -118.8071 -179.308 0.7644 -59.7275 120.3449 0.014 -179.8539 179.89 0.0221 -179.955 -0.0226 0.1541 -179.9136 120.7976 -118.546 1.0904 -59.3457 61.3107 -179.0529 -0.0015 -179.9683 179.9212 -0.0456 179.9281 -70.5198 70.3957 0.0622 109.6143 -109.4702 179.9595 0.0217 -0.012 179.9136 0.009 -179.9226 -0.0517 -120.3564 120.2043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.524931 0.000000 3.588385 1.375676 0.000000 1.452584 1.362355 2.163546 0.000000 2.410502 2.234633 2.211674 1.327623 0.000000 3.460951 2.170070 1.351305 2.074723 1.296145 0.000000 5.191283 2.851638 1.603568 3.765066 3.600753 2.399748 0.000000 4.786723 3.199209 1.945509 3.384264 2.553145 1.326694 1.938710 0.000000 5.560834 3.645042 2.274326 4.118603 3.460412 2.175780 1.466414 0.983944 0.000000 1.090163 2.859326 4.017856 2.090423 3.114045 4.054381 5.575554 5.346048 6.062469 0.000000 1.087056 3.361967 4.185966 2.061822 2.452505 3.705586 5.766357 5.001082 5.880219 1.781925 0.000000 1.090189 2.850894 4.015168 2.090256 3.122715 4.059285 5.571927 5.350761 6.064756 1.784537 1.782106 0.000000 5.943277 3.588710 2.547244 4.577706 4.494726 3.355946 1.372300 2.844487 2.245954 6.106672 6.564362 6.427811 0.000000 5.940930 3.587468 2.546704 4.575373 4.492396 3.354387 1.372361 2.843430 2.245909 6.433334 6.557113 6.101266 2.294277 0.000000 3.059064 1.486893 2.620922 2.505338 3.646026 3.641940 3.719717 4.558276 4.831610 3.067551 4.106380 3.047790 4.204445 4.202634 0.000000 3.053535 2.141329 3.322466 2.838078 4.045488 4.213114 4.455736 5.195236 5.517079 2.672836 4.105860 3.183705 4.707903 5.114789 1.093099 0.000000 3.079395 2.140614 3.311145 2.849346 4.050410 4.207882 4.434780 5.183159 5.499956 3.240513 4.123897 2.678641 5.098239 4.676151 1.093173 1.770493 0.000000 4.119082 2.115394 2.779693 3.379962 4.345130 4.032002 3.408435 4.680115 4.728585 4.115157 5.142718 4.104450 3.711901 3.722008 1.088907 1.769039 1.768815 0.000000 2.5035073 0.8167024 0.7075143 1 -546.056039828 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=1543211755. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.59D-14 1.75D-09 XBig12= 4.11D+01 3.18D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.59D-14 1.75D-09 XBig12= 8.18D+00 6.25D-01. 54 vectors produced by pass 2 Test12= 1.59D-14 1.75D-09 XBig12= 1.40D-01 4.30D-02. 54 vectors produced by pass 3 Test12= 1.59D-14 1.75D-09 XBig12= 1.10D-03 3.92D-03. 54 vectors produced by pass 4 Test12= 1.59D-14 1.75D-09 XBig12= 9.49D-06 3.05D-04. 54 vectors produced by pass 5 Test12= 1.59D-14 1.75D-09 XBig12= 5.99D-08 3.28D-05. 52 vectors produced by pass 6 Test12= 1.59D-14 1.75D-09 XBig12= 3.55D-10 3.98D-06. 19 vectors produced by pass 7 Test12= 1.59D-14 1.75D-09 XBig12= 1.89D-12 2.62D-07. 3 vectors produced by pass 8 Test12= 1.59D-14 1.75D-09 XBig12= 1.12D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 398 with 57 vectors. Isotropic polarizability for W= 0.000000 93.62 Bohr**3. 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0.24557 0.20953 0.18224 0.76320 0.54453 0.49534 0.46155 0.50599 0.15695 0.18506 0.29418 0.27296 0.13957 0.12181 0.06639 0.00934 0.01115 0.01287 0.02381 0.01601 1.09540 0.89595 0.25154 0.25864 0.27766 0.87127 0.58438 0.59587 0.63140 0.61780 0.30063 0.33070 0.47555 -0.27187 -0.08472 -0.09911 -0.06690 0.00726 0.00924 0.00714 0.01412 0.01505 1.09592 0.89540 0.20658 0.28340 0.24501 0.93106 0.50130 0.63395 0.56331 0.82192 0.10599 0.31204 0.37821 0.08154 0.14792 0.06873 0.01753 0.00715 0.01382 0.00783 0.00924 0.02179 1.09559 0.89573 0.27349 0.25133 0.24554 0.89511 0.62426 0.57704 0.56939 0.71154 0.32564 0.28725 0.43652 -0.43525 0.18718 -0.05904 -0.02349 0.00684 0.00765 0.00702 0.01442 0.01256 1.13266 0.85475 0.15143 0.13985 0.15202 0.62885 0.35652 0.31720 0.30617 0.17365 0.06553 0.09683 0.12738 -0.09155 0.01976 0.00415 0.00258 0.07848 0.05610 0.07765 0.04309 0.04997 0.18897 0.42956 0.01348 0.00677 0.03397 0.01604 0.00571 0.25721 0.60675 0.20518 -0.02171 0.00713 0.00482 0.00159 0.27056 0.47383 0.02907 -0.00827 0.00582 0.00821 0.00792 0.26934 0.46698 0.01592 -0.00175 0.00303 0.01231 0.00677 0.27053 0.47407 0.03053 -0.00734 0.00509 0.00497 0.01189 1.07784 0.91686 0.40969 0.37309 0.39778 1.07522 0.81221 0.76213 0.79745 0.87681 0.62180 0.50625 0.57621 -0.17213 0.02468 -0.00165 0.04134 0.00048 0.00031 0.00133 0.00085 0.00065 1.07784 0.91686 0.40688 0.41120 0.36248 1.07523 0.80831 0.81483 0.74862 0.87681 0.61337 0.62672 0.46427 -0.17233 0.02341 0.03103 0.00985 0.00171 0.00102 0.00069 0.00010 0.00009 1.10420 0.88502 0.21741 0.21414 0.21893 0.72835 0.52347 0.51558 0.52441 0.49850 0.29838 0.28659 0.31909 0.36987 0.09689 -0.01958 -0.03831 0.00530 0.01321 0.00875 0.00403 0.01290 0.26843 0.47771 0.03669 0.00781 0.00859 0.00597 0.00845 0.26836 0.47720 0.03425 0.00663 0.00746 0.00551 0.01002 0.26865 0.47504 0.01854 -0.02149 0.00690 0.01024 0.00606 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C N N N B H H H H H F F C H H H -0.363890 0.264289 -0.707083 0.282999 -0.349637 0.093695 0.256921 0.305502 -0.060987 0.212854 0.227408 0.210261 -0.099200 -0.098985 -0.787146 0.186367 0.190570 0.236063 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 C C C N N N B F F C 0.286633 0.264289 -0.707083 0.282999 -0.349637 0.399196 0.195934 -0.099200 -0.098985 -0.174147 -0.00000 115.043 6.918 94.296 -0.401 -14.781 71.512 102.593 4.014 96.566 0.122 -14.546 74.475 -1290.3264 -0.0009 -0.0008 -0.0005 9.0448 13.5193 17.1017 78.2711 93.7834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1290.3264 78.2604 93.7772 101.8176 140.3600 179.4214 206.3767 279.0381 293.2892 328.1331 404.2542 481.0589 573.7767 682.2420 685.5120 705.9213 711.2324 782.7277 827.2670 995.1616 1009.1920 1070.1461 1080.0130 1141.2965 1155.9327 1159.1668 1182.1202 1234.5685 1278.6087 1322.1264 1374.1013 1398.3113 1428.3925 1458.1868 1471.0745 1480.3714 1493.9478 1500.3285 1523.2331 1648.5019 1756.3648 1907.7429 3056.4659 3079.0123 3121.8330 3161.5366 3165.2434 3196.4077 1.1717 3.6683 6.3077 1.1633 1.0533 4.7961 4.3078 2.6802 3.7055 10.2798 7.2598 3.7943 9.2440 5.2481 5.1901 4.3894 2.0989 2.1692 3.5679 2.4282 2.2040 1.4806 2.0058 1.8605 1.4349 6.6719 3.1227 1.0299 4.4207 5.8912 4.6164 6.0199 1.3372 1.2940 1.3868 1.0385 1.0370 1.2512 1.8929 5.7482 1.1204 1.0785 1.0383 1.0333 1.1018 1.1065 1.1007 1.1050 1.1494 0.0132 0.0327 0.0071 0.0122 0.0910 0.1081 0.1230 0.1878 0.6521 0.6990 0.5173 1.7931 1.4392 1.4370 1.2887 0.6256 0.7830 1.4386 1.4169 1.3225 0.9990 1.3785 1.4279 1.1296 5.2819 2.5710 0.9248 4.2581 6.0674 5.1356 6.9350 1.6075 1.6211 1.7682 1.3409 1.3637 1.6594 2.5877 9.2037 2.0363 2.3127 5.7152 5.7716 6.3266 6.5162 6.4974 6.6515 3351.5854 0.5061 2.5128 0.2028 0.0010 1.5124 2.2232 1.1912 1.1268 13.6032 0.3274 5.5010 2.4231 0.0870 5.1792 73.6133 2.5427 4.8146 275.6004 276.2448 81.6334 0.3318 74.0933 24.3858 24.5857 326.7422 18.1831 44.2937 47.9258 40.0037 168.5082 9.3813 9.5688 1.6616 25.3625 0.0099 36.2417 9.6820 3.6884 6.3293 550.9099 396.1753 15.0868 16.2062 9.1208 5.2705 4.1765 0.5162 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.04 0.02 -0.07 0.06 -0.03 0.78 0.49 -0.20 0.22 -0.20 0.11 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.08 0.15 0.01 -0.04 -0.08 0.01 -0.06 -0.12 -0.00 0.02 0.04 -0.00 0.03 0.07 0.00 -0.02 -0.04 0.00 -0.03 -0.05 0.01 -0.05 -0.09 0.01 -0.09 -0.18 -0.00 0.28 -0.08 -0.03 0.23 0.46 -0.00 -0.22 0.17 -0.03 -0.14 0.15 0.02 0.20 -0.03 0.01 -0.08 -0.15 0.16 0.14 -0.12 -0.16 -0.20 0.02 0.03 -0.20 -0.41 0.01 -0.11 -0.21 -0.00 0.02 0.05 -0.01 0.08 0.15 -0.00 0.01 0.02 -0.01 0.05 0.09 -0.01 0.09 0.17 0.00 -0.00 -0.01 0.00 -0.02 -0.05 0.01 -0.11 -0.23 -0.19 -0.07 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0.06 -0.16 -0.14 0.06 -0.13 -0.16 0.07 0.02 0.06 -0.03 -0.11 -0.17 0.08 -0.13 -0.10 0.04 -0.19 -0.04 0.01 -0.29 -0.07 0.01 -0.19 -0.03 0.00 0.25 0.18 -0.28 0.23 0.34 0.04 0.12 -0.03 0.02 0.12 0.09 -0.04 0.13 0.07 -0.03 0.30 -0.13 0.07 -0.00 0.02 0.04 -0.01 0.10 0.20 -0.02 0.17 0.33 0.01 -0.09 -0.18 0.01 -0.08 -0.17 -0.02 0.13 0.25 0.01 -0.08 -0.15 0.01 -0.11 -0.23 0.02 -0.21 -0.41 0.18 0.15 0.04 -0.01 0.09 0.18 -0.18 -0.06 0.13 -0.17 -0.14 -0.04 0.18 0.06 -0.12 0.00 -0.00 -0.01 -0.09 0.11 -0.15 0.10 -0.18 0.01 0.01 -0.05 -0.10 0.11 -0.07 0.04 0.14 0.13 -0.06 0.13 -0.09 0.05 0.00 0.17 -0.09 -0.16 0.05 -0.04 -0.04 -0.12 0.06 0.08 -0.12 0.06 0.02 -0.21 0.10 0.05 -0.20 0.11 -0.01 -0.22 0.12 0.47 -0.06 0.06 -0.01 -0.24 0.11 -0.04 -0.00 -0.10 -0.05 0.08 0.06 -0.08 -0.00 -0.00 -0.09 -0.21 0.10 -0.10 -0.20 0.10 -0.38 0.16 -0.11 0.16 0.09 -0.03 -0.14 0.00 -0.01 -0.15 0.03 -0.03 0.12 -0.07 0.04 0.19 -0.01 0.02 0.06 0.09 -0.05 -0.17 -0.26 0.12 -0.00 0.12 -0.06 0.03 -0.02 0.01 0.23 0.19 -0.09 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