Gaussian 16 GINC-IRENE3785 ZOUBRITL F_H-TS1 ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=5,nofreeze,noeigentest) freq wb97xd/genecpscrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 105.86560320000001 0 1 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5935,-.0301,-.0724;-.3097,-1.5663,.6459;.3542,-2.2947,1.0803;-1.66,-1.5143,.5277;.1991,-.3999,.0602;-1.9732,-.3143,-.1121;-3.0295,-2.2769,.8407;-3.281,-.7095,.01;-3.92,-1.3562,.3045;2.206,-.9173,.0785;1.7804,.3562,-1.0762;1.8768,.7233,.6671;-3.3934,-2.3172,1.9914;-3.2817,-3.2606,.1878;-.849,.3257,-.3744;-.7628,1.5262,-.9858; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=F_H-TS1.log nprocshared=64 mem=60GB chk=F_H-TS1.chk # opt=(calcfc,ts,maxstep=5,nofreeze,noeigentest) freq wb97xd/genecp sc 1/5=1,6=300,8=5,10=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=5,10=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=5,11=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 F_H-TS1 Add virtual bond connecting atoms H9 and H8 Dist= 1.81D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 1.4486 1.0886 1.0917 1.093 1.077 1.3565 1.4009 1.3955 1.5985 1.3468 1.3199 1.3886 1.2075 1.2073 0.9556 1.35 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 108.7195 109.8315 111.3144 108.635 108.7886 109.4992 132.4281 120.5225 107.0491 107.2392 144.8351 107.9233 126.8977 125.5931 107.5075 108.4729 99.0562 117.4305 117.5031 101.3578 101.3899 115.1653 97.9908 109.7247 125.1376 125.1376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 8 16.8695 -162.6013 135.6113 -43.8595 -102.9487 77.5805 179.101 -0.217 -0.7088 179.9732 1.4481 -179.0031 -178.7149 0.8339 0.3353 179.9225 179.5549 71.6516 -72.4797 0.2395 -107.6638 108.2048 178.9185 -1.0815 -0.6377 179.3623 0.1974 -179.8026 -0.1848 120.3341 -120.7907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.15339 0.00033 0.00266 0.00534 0.00576 0.01281 0.02597 0.03033 0.04279 0.04430 0.04752 0.05980 0.06043 0.06077 0.06668 0.07462 0.07972 0.10433 0.13332 0.13766 0.15032 0.16456 0.18061 0.18334 0.19003 0.21339 0.21937 0.22476 0.23206 0.29991 0.33597 0.34008 0.34661 0.35311 0.36346 0.38035 0.38684 0.43441 0.45367 0.51249 0.57806 0.84792 8.507083926e-15 0.00000000e+00 Linear search 1 2 0.00016868 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.74724 2.06007 2.05635 2.05981 2.03503 2.56991 2.64185 2.63766 3.03018 2.52252 2.46306 2.59546 2.28034 2.28034 1.87362 2.47843 1.91567 1.90479 1.91416 1.90643 1.91673 1.90595 2.30816 2.10188 1.87314 1.86932 2.54217 1.87169 2.21163 2.21760 1.85395 1.87437 1.72063 2.03908 2.03951 1.79012 1.79046 2.01075 1.73945 1.95400 2.13190 2.19728 1.07130 -2.06672 -3.12315 0.02201 -1.03591 2.10926 -3.14158 0.00074 0.00028 -3.14059 0.00279 3.14141 -3.13903 -0.00041 -0.00004 3.14113 -3.14159 1.24196 -1.24142 0.00073 -1.89890 1.90091 3.13901 -0.00259 0.00041 -3.14120 -0.00024 3.14137 -0.00079 2.09514 -2.09727 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00043 -0.00051 -0.00045 -0.00053 -0.00043 -0.00051 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00006 0.00001 -0.00000 -0.00000 0.00008 0.00005 0.00005 0.00009 0.00006 0.00006 0.00006 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00011 -0.00010 -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 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00043 -0.00051 -0.00045 -0.00053 -0.00043 -0.00051 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00006 0.00001 -0.00000 -0.00000 0.00008 0.00005 0.00005 0.00009 0.00006 0.00006 0.00006 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00011 -0.00010 -0.00010 2.74724 2.06007 2.05635 2.05981 2.03503 2.56991 2.64185 2.63766 3.03018 2.52251 2.46306 2.59546 2.28034 2.28034 1.87362 2.47842 1.91565 1.90479 1.91417 1.90642 1.91673 1.90595 2.30816 2.10188 1.87314 1.86932 2.54217 1.87169 2.21163 2.21760 1.85395 1.87436 1.72063 2.03908 2.03951 1.79015 1.79044 2.01075 1.73945 1.95401 2.13188 2.19729 1.07087 -2.06723 -3.12360 0.02149 -1.03634 2.10875 -3.14158 0.00075 0.00027 -3.14059 0.00272 3.14141 -3.13909 -0.00040 -0.00004 3.14112 -3.14151 1.24202 -1.24137 0.00082 -1.89884 1.90096 3.13907 -0.00252 0.00040 -3.14120 -0.00023 3.14136 -0.00089 2.09504 -2.09737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000741 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.650878e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 1.4538 1.0901 1.0882 1.09 1.0769 1.3599 1.398 1.3958 1.6035 1.3349 1.3034 1.3735 1.2067 1.2067 0.9915 1.3115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 109.7596 109.1366 109.6732 109.2302 109.8205 109.2027 132.2479 120.4291 107.323 107.104 145.6558 107.2402 126.717 127.0592 106.2235 107.3933 98.585 116.8306 116.8551 102.5664 102.5858 115.2075 99.6631 111.9562 122.1487 125.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 61.3807 -118.4144 -178.9435 1.2614 -59.3534 120.8515 -179.9993 0.0425 0.0158 -179.9424 0.1596 179.9894 -179.8533 -0.0236 -0.0021 179.9732 -179.9998 71.1592 -71.128 0.042 -108.799 108.9138 179.8522 -0.1484 0.0232 -179.9774 -0.0136 179.9871 -0.0451 120.0426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 9 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.86560320000001 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5935,-.0302,-.0724;-.3097,-1.5663,.6458;.3542,-2.2947,1.0803;-1.66,-1.5143,.5277;.1991,-.3999,.0602;-1.9732,-.3143,-.1121;-3.0295,-2.2769,.8407;-3.281,-.7094,.01;-3.92,-1.3562,.3045;2.206,-.9173,.0785;1.7804,.3562,-1.0762;1.8768,.7233,.6671;-3.3934,-2.3172,1.9914;-3.2817,-3.2606,.1878;-.849,.3257,-.3744;-.7628,1.5262,-.9858; 0.000000 2.549067 0.000000 2.827142 1.077003 0.000000 3.626001 1.356475 2.229626 0.000000 1.448642 1.400856 2.157505 2.217358 0.000000 3.578219 2.215704 3.280293 1.395472 2.180830 0.000000 5.220543 2.817891 3.392204 1.598515 3.815312 2.423953 0.000000 4.922311 3.157133 4.107695 1.882426 3.494247 1.371651 1.791761 0.000000 5.683177 3.632473 4.444193 2.276462 4.235676 2.246965 1.388613 0.955624 0.000000 1.088565 2.659325 2.516014 3.937573 2.072614 4.226824 5.462682 5.491437 6.145868 0.000000 1.091716 3.321140 3.702953 4.231726 2.088894 3.933011 5.808905 5.285204 6.110038 1.770960 0.000000 1.093043 3.165934 3.405425 4.187426 2.108177 4.062767 5.753509 5.393264 6.169080 1.773743 1.784157 0.000000 5.861627 3.447247 3.856752 2.406595 4.506852 3.233162 1.207501 2.554154 2.011649 6.080494 6.582192 6.226750 0.000000 5.854153 3.451567 3.866395 2.407334 4.507329 3.237718 1.207301 2.557376 2.011959 5.968132 6.348542 6.535343 2.038493 0.000000 2.486655 2.216155 3.229530 2.203830 1.346782 1.319946 3.606215 2.670965 3.566561 3.329142 2.721597 2.944908 4.365289 4.369864 0.000000 2.967911 3.525787 4.485011 3.512837 2.393570 2.369791 4.789362 3.511576 4.465484 3.989631 2.800849 3.216222 5.527708 5.534969 1.350000 0.000000 3.7331417 1.6805752 1.1789051 -10.32546 -10.30394 -6.81235 -1.38018 -1.15930 -1.02978 -0.87182 -0.85191 -0.74998 -0.71836 -0.69293 -0.62372 -0.59918 -0.59330 -0.58486 -0.56460 -0.53757 -0.51521 -0.50622 -0.47974 -0.42744 -0.41230 -0.38413 -0.37756 -0.31649 0.03586 0.05614 0.05796 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2.082016 3.885166 5.870865 5.206313 6.086646 1.775940 0.000000 1.090004 2.862501 2.883165 4.040431 2.090098 4.175073 5.587990 5.427183 6.142497 1.783911 1.775524 0.000000 5.862116 3.451666 3.865040 2.402925 4.506923 3.228733 1.206705 2.596911 2.015865 6.320480 6.532754 6.017665 0.000000 5.862102 3.451923 3.864843 2.403232 4.507931 3.229832 1.206704 2.597949 2.016137 6.022453 6.539364 6.308939 2.037794 0.000000 2.496850 2.186095 3.201681 2.175941 1.334859 1.303394 3.579466 2.605216 3.525660 3.182340 2.615309 3.193908 4.337303 4.338534 0.000000 2.909278 3.447986 4.405043 3.454176 2.316275 2.328830 4.739843 3.429245 4.416627 3.635398 2.493353 3.657136 5.480795 5.482199 1.311530 0.000000 3.8586102 1.6886534 1.1951415 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=805254512. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 1.19D-14 1.96D-09 XBig12= 7.70D-02 6.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.19D-14 1.96D-09 XBig12= 9.30D-03 2.22D-02. 45 vectors produced by pass 2 Test12= 1.19D-14 1.96D-09 XBig12= 3.02D-04 4.03D-03. 45 vectors produced by pass 3 Test12= 1.19D-14 1.96D-09 XBig12= 3.58D-06 4.12D-04. 45 vectors produced by pass 4 Test12= 1.19D-14 1.96D-09 XBig12= 2.63D-08 3.24D-05. 45 vectors produced by pass 5 Test12= 1.19D-14 1.96D-09 XBig12= 1.64D-10 1.37D-06. 44 vectors produced by pass 6 Test12= 1.19D-14 1.96D-09 XBig12= 1.02D-12 1.16D-07. 14 vectors produced by pass 7 Test12= 1.19D-14 1.96D-09 XBig12= 6.35D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 328 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 95.243 6.110 89.837 -0.609 -14.858 67.991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 1 6 7 7 5 1 1 1 1 1 1 1 6 9 0.006142379 0.002303017 -0.000285053 0.003087446 0.006476107 -0.003996890 0.000596073 0.000305388 -0.000825538 -0.002330735 0.006317374 -0.001817945 -0.000038098 0.010739860 -0.005120265 0.009375784 0.012370275 -0.006071900 -0.001490988 -0.000421759 0.000237321 -0.004744132 -0.003221975 0.001442567 0.000927778 0.001484618 -0.000734072 -0.000671499 -0.000323742 -0.000261587 -0.000068921 -0.000158589 0.001389301 -0.001286768 -0.000637882 -0.000764162 0.000590018 0.000316809 -0.000639743 0.000549274 0.000689526 0.000090121 -0.014631100 -0.005433543 0.001915032 0.003993490 -0.030805483 0.015442813 0.030805483 0.006580064 6 -391.339432677 PT56722S 2021-03-13T20:03:15.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C F 0.211222 0.039539 -0.177223 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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|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10433 0.88496 0.17683 0.22946 0.23253 0.73712 0.44893 0.54300 0.55009 0.49277 0.14244 0.32615 0.34024 0.15169 -0.02232 0.00219 0.00265 0.01011 0.01302 0.00856 0.01569 0.01222 1.10436 0.88469 0.23764 0.19797 0.20468 0.74491 0.52254 0.47451 0.49673 0.46460 0.17968 0.19602 0.32211 0.11506 -0.03428 0.03078 0.03448 0.00799 0.01601 0.01150 0.01614 0.02119 0.26964 0.48510 0.02805 -0.05169 0.00752 0.00963 0.00918 1.10461 0.88450 0.24911 0.19375 0.17728 0.76664 0.54752 0.47512 0.44706 0.50796 0.18499 0.20235 0.26885 0.13400 -0.05539 -0.03920 -0.02178 0.01176 0.01509 0.01349 0.02253 0.01682 1.09527 0.89610 0.25121 0.26682 0.28329 0.85013 0.58121 0.61219 0.64158 0.62102 0.29812 0.39841 0.48120 -0.21367 -0.00002 -0.05023 -0.04125 0.00689 0.00874 0.00425 0.00839 0.01183 1.09546 0.89581 0.27773 0.25046 0.25610 0.87250 0.62386 0.57820 0.58913 0.73545 0.34417 0.34966 0.45767 -0.23175 0.06143 -0.02711 -0.01490 0.00554 0.00681 0.00451 0.00774 0.01048 1.13223 0.85467 0.13899 0.16074 0.17690 0.62052 0.32652 0.37326 0.39357 0.40165 0.09935 0.18646 0.25558 -0.04819 0.00823 -0.00160 0.01927 0.01161 0.01381 0.01577 0.01104 0.01899 0.18408 0.42150 0.08183 -0.03070 0.03181 0.01878 0.00824 0.25681 0.58856 0.16422 0.05318 0.00798 0.00496 0.00349 0.27099 0.47690 0.02346 -0.00806 0.00572 0.00906 0.00707 0.27030 0.47690 0.03569 0.00645 0.00340 0.01161 0.00769 0.27098 0.47690 0.02495 -0.00709 0.00451 0.00526 0.01210 0.26036 0.54751 0.20560 0.02470 0.00259 0.00235 0.00839 0.26036 0.54754 0.20565 0.02464 0.00209 0.00762 0.00362 1.10449 0.88495 0.23449 0.19019 0.19788 0.75843 0.50981 0.46484 0.48916 0.25464 0.08725 -0.00744 0.15732 0.04863 0.04766 0.05032 0.03785 0.02650 0.04080 0.03294 0.04883 0.05427 1.07786 0.91680 0.42943 0.35192 0.39412 1.08545 0.84544 0.72445 0.78950 0.89146 0.62006 0.46873 0.55471 -0.01321 0.00562 0.00443 0.00441 0.00094 0.00038 0.00238 0.00161 0.00086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C F -0.402657 -0.249306 0.242568 -0.107047 -0.011494 -0.148944 -0.169361 0.284458 -0.079199 0.214854 0.187952 0.212397 -0.051516 -0.051519 0.286197 -0.157383 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.423182 -0.410468 -0.382720 -0.379511 -0.314510 0.036145 0.057186 0.059010 0.061649 0.078303 1.343576 1.083567 1.278422 1.422632 1.376472 0.161302 0.204136 0.649397 0.172052 0.236819 3.898868459027D+02 6.2067 2.6401 -1.0626 6.8280 -57.4556 -57.9887 -51.8945 -11.5525 5.3793 2.7439 -1.6760 -2.2091 3.8851 -11.5525 5.3793 2.7439 188.9662 130.2454 -23.2852 84.0752 71.0754 -24.1514 60.3572 38.8991 -9.1563 -13.2025 -1173.8405 -660.5461 -211.4946 -367.3018 134.1494 -342.4397 125.4264 91.7063 126.0746 -379.5745 -240.7385 -139.1930 80.0526 51.8837 -102.3253 0 -391.3394327 8.224E-9 1.937E-6 -1.2460665,-1.6424199,2.8884864,-8.5889897,3.9993697,2.0400025 C01 [X(C4H8B1F1N2)] 2.4418864 1.0387018 -0.4180469 -0.000000178 0.000000612 -0.000000016 -0.000000375 0.000001254 0.000001843 -0.000000098 0.000003007 0.000004171 0.000000038 0.000000134 0.000000137 -0.000000669 0.000000823 -0.000000422 -0.000000227 -0.000001875 -0.000001938 0.000000313 0.000001187 0.000002930 0.000000198 -0.000001874 -0.000001485 0.000000478 -0.000001868 -0.000002967 0.000000829 -0.000000289 0.000002485 -0.000000007 -0.000000578 -0.000002431 -0.000001457 0.000003149 0.000000009 -0.000000796 0.000002756 0.000000882 0.000000907 -0.000000705 0.000003306 -0.000000357 0.000000644 -0.000003580 0.000001401 -0.000006377 -0.000002925 105.86560320000001 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5954,-.0192,-.0579;-.3158,-1.5163,.7194;.3437,-2.1937,1.2349;-1.6664,-1.4982,.5611;.1972,-.4037,.046;-1.9745,-.3752,-.2085;-3.0488,-2.2379,.897;-3.2457,-.7317,-.1124;-3.9027,-1.3834,.2434;2.1565,-.8036,-.5661;1.67,.9032,-.6304;2.0064,.143,.9385;-3.4369,-2.1751,2.0379;-3.2533,-3.2896,.3417;-.8525,.2289,-.4828;-.7229,1.3266,-1.1887; Gaussian 16 GINC-IRENE3785 ZOUBRITL F_H-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 0 105.86560320000001 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3F/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5954,-.0192,-.0579;-.3158,-1.5163,.7194;.3437,-2.1938,1.2349;-1.6664,-1.4982,.5611;.1972,-.4037,.046;-1.9745,-.3752,-.2085;-3.0488,-2.2379,.897;-3.2457,-.7317,-.1124;-3.9027,-1.3834,.2434;2.1565,-.8036,-.5661;1.67,.9032,-.6304;2.0064,.143,.9385;-3.4369,-2.1751,2.0379;-3.2533,-3.2896,.3417;-.8525,.2289,-.4828;-.7229,1.3266,-1.1887; F_H-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 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 1.4538 1.0901 1.0882 1.09 1.0769 1.3599 1.398 1.3958 1.6035 1.3349 1.3034 1.3735 1.2067 1.2067 0.9915 1.3115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 109.7596 109.1366 109.6732 109.2302 109.8205 109.2027 132.2479 120.4291 107.323 107.104 145.6558 107.2402 126.717 127.0592 106.2235 107.3933 98.585 116.8306 116.8551 102.5664 102.5858 115.2075 99.6631 111.9562 122.1487 125.8951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 8 61.3807 -118.4144 -178.9435 1.2614 -59.3534 120.8515 -179.9993 0.0425 0.0158 -179.9424 0.1596 179.9894 -179.8533 -0.0236 -0.0021 179.9732 -179.9998 71.1592 -71.128 0.042 -108.799 108.9138 179.8522 -0.1484 0.0232 -179.9774 -0.0136 179.9871 -0.0451 120.0426 -120.1648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.15316 0.00029 0.00325 0.00484 0.00581 0.01275 0.02838 0.03203 0.04300 0.04526 0.04880 0.06052 0.06119 0.06127 0.06647 0.07768 0.08403 0.10463 0.13358 0.15144 0.15277 0.16395 0.18085 0.19067 0.21250 0.21546 0.21972 0.22559 0.23509 0.31874 0.34467 0.34630 0.35287 0.35783 0.38029 0.38156 0.40589 0.46255 0.50452 0.54319 0.60935 1.02643 R15 A23 A17 A11 A12 1 0.82701 0.28172 -0.23477 0.23015 -0.19373 A21 A20 R12 A16 A24 Angle between quadratic step and forces= 84.63 degrees. 1 2 0.00017223 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.74724 2.06007 2.05635 2.05981 2.03503 2.56991 2.64185 2.63766 3.03018 2.52252 2.46306 2.59546 2.28034 2.28034 1.87362 2.47843 1.91567 1.90479 1.91416 1.90643 1.91673 1.90595 2.30816 2.10188 1.87314 1.86932 2.54217 1.87169 2.21163 2.21760 1.85395 1.87437 1.72063 2.03908 2.03951 1.79012 1.79046 2.01075 1.73945 1.95400 2.13190 2.19728 1.07130 -2.06672 -3.12315 0.02201 -1.03591 2.10926 -3.14158 0.00074 0.00028 -3.14059 0.00279 3.14141 -3.13903 -0.00041 -0.00004 3.14113 -3.14159 1.24196 -1.24142 0.00073 -1.89890 1.90091 3.13901 -0.00259 0.00041 -3.14120 -0.00024 3.14137 -0.00079 2.09514 -2.09727 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00043 -0.00051 -0.00045 -0.00053 -0.00043 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00000 -0.00006 0.00001 -0.00000 0.00000 0.00006 0.00004 0.00004 0.00006 0.00004 0.00004 0.00006 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00007 -0.00007 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00043 -0.00051 -0.00045 -0.00053 -0.00043 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00000 -0.00006 0.00001 -0.00000 0.00000 0.00006 0.00004 0.00004 0.00006 0.00004 0.00004 0.00006 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00007 -0.00007 2.74724 2.06007 2.05635 2.05981 2.03503 2.56991 2.64185 2.63766 3.03018 2.52252 2.46306 2.59546 2.28034 2.28034 1.87362 2.47843 1.91565 1.90479 1.91418 1.90642 1.91673 1.90595 2.30816 2.10188 1.87314 1.86932 2.54217 1.87169 2.21163 2.21760 1.85395 1.87436 1.72063 2.03908 2.03951 1.79014 1.79044 2.01075 1.73945 1.95401 2.13189 2.19729 1.07086 -2.06724 -3.12361 0.02148 -1.03635 2.10874 -3.14158 0.00074 0.00027 -3.14059 0.00272 3.14141 -3.13909 -0.00040 -0.00004 3.14113 -3.14153 1.24200 -1.24138 0.00079 -1.89886 1.90094 3.13907 -0.00252 0.00040 -3.14120 -0.00023 3.14136 -0.00086 2.09507 -2.09734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000759 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.188498e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 1.4538 1.0901 1.0882 1.09 1.0769 1.3599 1.398 1.3958 1.6035 1.3349 1.3034 1.3735 1.2067 1.2067 0.9915 1.3115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 109.7596 109.1366 109.6732 109.2302 109.8205 109.2027 132.2479 120.4291 107.323 107.104 145.6558 107.2402 126.717 127.0592 106.2235 107.3933 98.585 116.8306 116.8551 102.5664 102.5858 115.2075 99.6631 111.9562 122.1487 125.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 61.3807 -118.4144 -178.9435 1.2614 -59.3534 120.8515 -179.9993 0.0425 0.0158 -179.9424 0.1596 179.9894 -179.8533 -0.0236 -0.0021 179.9732 -179.9998 71.1592 -71.128 0.042 -108.799 108.9138 179.8522 -0.1484 0.0232 -179.9774 -0.0136 179.9871 -0.0451 120.0426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.549129 0.000000 2.822531 1.076889 0.000000 3.634474 1.359938 2.231234 0.000000 1.453775 1.398006 2.153856 2.221722 0.000000 3.590671 2.216799 3.280935 1.395788 2.186718 0.000000 5.234780 2.832248 3.409619 1.603501 3.824281 2.417874 0.000000 4.893533 3.145165 4.103327 1.880300 3.462155 1.323797 1.823887 0.000000 5.672767 3.620752 4.435271 2.261661 4.219940 2.222345 1.373458 0.991477 0.000000 1.090143 2.876234 2.909020 4.045669 2.091280 4.168486 5.594048 5.421732 6.140460 0.000000 1.088175 3.408730 3.850918 4.279927 2.082016 3.885166 5.870865 5.206313 6.086646 1.775940 0.000000 1.090004 2.862501 2.883165 4.040431 2.090098 4.175073 5.587990 5.427183 6.142497 1.783911 1.775524 0.000000 5.862116 3.451666 3.865040 2.402925 4.506923 3.228733 1.206705 2.596911 2.015865 6.320480 6.532754 6.017665 0.000000 5.862102 3.451923 3.864843 2.403232 4.507931 3.229832 1.206704 2.597949 2.016137 6.022453 6.539364 6.308939 2.037794 0.000000 2.496850 2.186095 3.201681 2.175941 1.334859 1.303394 3.579466 2.605216 3.525660 3.182340 2.615309 3.193908 4.337303 4.338534 0.000000 2.909278 3.447986 4.405043 3.454176 2.316275 2.328830 4.739843 3.429245 4.416627 3.635398 2.493353 3.657136 5.480795 5.482199 1.311530 0.000000 3.8586102 1.6886534 1.1951415 1 -391.339432677 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=805254512. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.19D-14 1.96D-09 XBig12= 4.08D+01 1.98D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.19D-14 1.96D-09 XBig12= 4.27D+00 4.14D-01. 48 vectors produced by pass 2 Test12= 1.19D-14 1.96D-09 XBig12= 9.80D-02 4.06D-02. 48 vectors produced by pass 3 Test12= 1.19D-14 1.96D-09 XBig12= 1.00D-03 4.72D-03. 48 vectors produced by pass 4 Test12= 1.19D-14 1.96D-09 XBig12= 7.55D-06 3.32D-04. 48 vectors produced by pass 5 Test12= 1.19D-14 1.96D-09 XBig12= 4.48D-08 2.66D-05. 46 vectors produced by pass 6 Test12= 1.19D-14 1.96D-09 XBig12= 2.86D-10 2.12D-06. 13 vectors produced by pass 7 Test12= 1.19D-14 1.96D-09 XBig12= 1.69D-12 1.24D-07. 3 vectors produced by pass 8 Test12= 1.19D-14 1.96D-09 XBig12= 1.02D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 350 with 51 vectors. Isotropic polarizability for W= 0.000000 89.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.423182 -0.410468 -0.382720 -0.379511 -0.314510 0.036145 0.057186 0.059010 0.061649 0.078303 1.343576 1.083566 1.278422 1.422633 1.376472 0.161302 0.204136 0.649395 0.172052 0.236819 3.898868457988D+02 PT12315.400S 2021-03-13T20:06:32.000 -10.32258 -10.30384 -6.80579 -1.40056 -1.16424 -1.03708 -0.87147 -0.85556 -0.75644 -0.72544 -0.69819 -0.63536 -0.59552 -0.59414 -0.59048 -0.56899 -0.53898 -0.51611 -0.50842 -0.48282 -0.42318 -0.41047 -0.38272 -0.37951 -0.31451 0.03614 0.05719 0.05901 0.06165 0.07830 0.08061 0.08175 0.08994 0.09291 0.09509 0.10400 0.11030 0.12098 0.12736 0.13640 0.13942 0.14945 0.15449 0.15850 0.16154 0.16978 0.17324 0.18747 0.18897 0.19135 0.20862 0.21448 0.21910 0.22110 0.22823 0.23898 0.24160 0.25042 0.25825 0.26847 0.26934 0.28393 0.28643 0.28982 0.31833 0.32997 0.33301 0.34126 0.34577 0.34877 0.35529 0.37411 0.38463 0.39513 0.40837 0.42175 0.42785 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-0.00115 -0.00014 0.00070 -0.00188 0.00016 -0.00014 -0.00048 0.00022 -0.00070 -0.00041 -0.00009 -0.00036 -0.00033 0.00018 0.00061 0.00081 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10433 0.88496 0.17683 0.22946 0.23253 0.73712 0.44893 0.54300 0.55009 0.49277 0.14244 0.32615 0.34024 0.15169 -0.02232 0.00219 0.00265 0.01011 0.01302 0.00856 0.01569 0.01222 1.10436 0.88469 0.23764 0.19797 0.20468 0.74491 0.52254 0.47451 0.49673 0.46460 0.17968 0.19602 0.32211 0.11506 -0.03428 0.03078 0.03448 0.00799 0.01601 0.01150 0.01614 0.02119 0.26964 0.48510 0.02805 -0.05169 0.00752 0.00963 0.00918 1.10461 0.88450 0.24911 0.19375 0.17728 0.76664 0.54752 0.47512 0.44706 0.50796 0.18499 0.20235 0.26885 0.13400 -0.05539 -0.03920 -0.02178 0.01176 0.01509 0.01349 0.02253 0.01682 1.09527 0.89610 0.25121 0.26682 0.28329 0.85013 0.58121 0.61219 0.64158 0.62102 0.29812 0.39841 0.48120 -0.21367 -0.00002 -0.05023 -0.04125 0.00689 0.00874 0.00425 0.00839 0.01183 1.09546 0.89581 0.27773 0.25046 0.25610 0.87250 0.62386 0.57820 0.58913 0.73545 0.34417 0.34966 0.45767 -0.23175 0.06143 -0.02711 -0.01490 0.00554 0.00681 0.00451 0.00774 0.01048 1.13223 0.85467 0.13899 0.16074 0.17690 0.62052 0.32652 0.37326 0.39357 0.40165 0.09935 0.18646 0.25558 -0.04819 0.00823 -0.00160 0.01927 0.01161 0.01381 0.01577 0.01104 0.01899 0.18408 0.42150 0.08183 -0.03070 0.03181 0.01878 0.00824 0.25681 0.58856 0.16422 0.05318 0.00798 0.00496 0.00349 0.27099 0.47690 0.02346 -0.00806 0.00572 0.00906 0.00707 0.27030 0.47690 0.03569 0.00645 0.00340 0.01161 0.00769 0.27098 0.47690 0.02495 -0.00709 0.00451 0.00526 0.01210 0.26036 0.54751 0.20560 0.02470 0.00259 0.00235 0.00839 0.26036 0.54754 0.20565 0.02464 0.00209 0.00762 0.00362 1.10449 0.88495 0.23449 0.19019 0.19788 0.75843 0.50981 0.46484 0.48916 0.25464 0.08725 -0.00744 0.15732 0.04863 0.04766 0.05032 0.03785 0.02650 0.04080 0.03294 0.04883 0.05427 1.07786 0.91680 0.42943 0.35192 0.39412 1.08545 0.84544 0.72445 0.78950 0.89146 0.62006 0.46873 0.55471 -0.01321 0.00562 0.00443 0.00441 0.00094 0.00038 0.00238 0.00161 0.00086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C F -0.402657 -0.249306 0.242568 -0.107047 -0.011494 -0.148945 -0.169361 0.284458 -0.079199 0.214854 0.187952 0.212397 -0.051516 -0.051519 0.286198 -0.157383 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C F 0.212545 -0.006738 -0.107047 -0.011494 0.135513 -0.351595 0.286198 -0.157383 0.00000 109.232 13.878 87.031 -3.915 -15.602 70.781 96.119 5.952 84.866 -0.063 -15.409 70.484 -1301.1108 -4.8839 -0.0005 -0.0001 0.0006 13.0535 23.5801 68.4405 139.4051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1301.1107 68.2037 139.3975 195.4144 245.4439 280.3910 326.5833 337.1104 560.6538 612.7497 625.5658 678.5576 683.6721 758.9446 853.9242 889.3265 972.7892 988.8168 1012.5305 1079.2588 1123.9635 1156.7736 1171.0904 1200.0834 1216.8420 1285.1611 1291.2301 1379.9204 1464.5791 1492.1505 1510.3888 1573.9136 1604.6473 1639.9221 1861.7597 1871.3199 2485.7330 2533.5988 3075.8077 3157.4442 3182.3091 3290.7990 1.0693 1.0692 2.5701 1.8950 1.5008 3.1674 6.3580 4.6136 3.6598 4.5055 3.0908 7.8468 4.6950 1.4129 4.2030 1.8153 1.0487 1.4942 6.1444 1.7288 1.0392 1.2967 1.2432 1.5130 2.0399 5.2625 1.4700 4.1432 1.2481 1.0363 1.0919 4.7168 6.1299 5.0541 1.1931 1.0528 1.0557 1.1192 1.0331 1.1069 1.1049 1.0999 1.0665 0.0029 0.0294 0.0426 0.0533 0.1467 0.3995 0.3089 0.6778 0.9967 0.7126 2.1287 1.2929 0.4795 1.8057 0.8459 0.5847 0.8608 3.7115 1.1865 0.7735 1.0223 1.0046 1.2839 1.7796 5.1210 1.4441 4.6483 1.5773 1.3594 1.4675 6.8843 9.2996 8.0084 2.4365 2.1722 3.8434 4.2330 5.7587 6.5019 6.5924 7.0180 4105.2894 0.0032 0.6154 4.3201 5.6810 1.9230 0.4035 3.1064 6.3665 11.8136 3.0958 44.6479 33.1773 27.1706 2.2557 1.9298 2.6471 75.0602 33.4914 8.5649 14.7330 0.7179 24.5477 30.3411 35.8430 27.1213 227.3531 33.8338 11.5290 15.9961 5.4770 458.5416 149.2183 75.1723 160.0632 396.2270 172.7448 226.8946 31.7193 8.5368 2.6857 0.8074 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 -0.00 -0.02 -0.04 0.02 -0.04 0.01 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-0.06 -0.01 0.05 0.07 0.01 -0.07 -0.11 -0.00 0.01 0.02 -0.02 0.16 0.23 -0.05 0.34 0.51 -0.07 -0.09 -0.01 0.02 -0.07 -0.10 0.08 0.02 -0.07 0.25 -0.37 0.12 -0.22 0.23 -0.33 0.00 -0.01 -0.02 -0.00 0.02 0.02 -0.10 0.25 -0.18 -0.01 -0.07 0.05 -0.03 -0.08 0.06 -0.02 -0.04 0.02 0.00 -0.06 0.04 0.00 -0.03 0.01 -0.10 0.04 -0.04 -0.01 0.01 -0.01 -0.05 0.07 -0.04 0.03 0.38 -0.25 -0.44 0.24 -0.23 0.04 0.41 -0.26 -0.15 0.05 -0.05 -0.16 0.06 -0.06 0.02 -0.06 0.04 0.17 -0.07 0.07 -0.00 0.00 0.01 0.02 -0.12 -0.19 0.03 -0.19 -0.30 0.02 -0.14 -0.22 -0.03 0.18 0.28 -0.01 0.07 0.11 0.01 -0.01 0.00 -0.02 0.11 0.17 -0.01 0.04 0.08 -0.21 -0.14 -0.01 0.02 -0.08 -0.12 0.21 0.06 -0.09 0.26 0.25 0.08 -0.27 -0.07 0.23 -0.03 0.18 0.28 0.03 -0.13 -0.21 -0.13 -0.04 0.01 -0.10 0.05 -0.04 -0.12 0.03 -0.03 -0.07 0.06 -0.04 -0.12 0.01 -0.03 -0.13 0.06 -0.05 0.20 -0.20 0.15 -0.05 -0.04 0.02 0.06 -0.26 0.18 -0.15 -0.07 0.03 -0.06 -0.04 0.03 -0.16 -0.07 0.03 0.37 -0.28 0.22 0.38 -0.27 0.21 -0.07 0.05 -0.05 0.29 0.05 0.00 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