Gaussian 16 GINC-IRENE3535 ZOUBRITL MeQFBF2 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=300 145.85840960000002 0 1 AuxInfo=1/0/N:1,3,2,7,15,13,14,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHFFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;/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;.5556,-2.5508,1.2222; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQFBF2_TS1.log nprocshared=64 mem=30GB chk=MeQFBF2_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 MeQFBF2 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 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 1.4549 1.0894 1.0868 1.0895 1.3706 1.3603 1.35 1.3501 1.6111 1.3251 1.2976 1.316 1.4543 1.3689 1.369 0.9935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 8 109.5951 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 4 4 15 15 3 3 15 15 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 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 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 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 -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 Berny optimization. saddle point Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04969 0.00044 0.00179 0.00354 0.00878 0.00942 0.02112 0.02513 0.04561 0.05052 0.05088 0.05291 0.05951 0.05982 0.07905 0.09329 0.11396 0.12803 0.13523 0.14204 0.14817 0.16459 0.18308 0.19680 0.21090 0.23332 0.25779 0.30950 0.32306 0.34788 0.35005 0.35678 0.36084 0.38327 0.39117 0.42415 0.49391 0.50037 0.57660 9.783840405e-15 0.00000000e+00 Linear search 1 2 0.00022156 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.74998 2.05825 2.05405 2.05822 2.57927 2.55616 2.47695 2.55763 3.04410 2.51181 2.44996 2.49101 2.74996 2.58618 2.58639 1.87291 1.91364 1.86943 1.91254 1.92204 1.92316 1.92228 1.87838 2.31123 2.09358 1.79691 2.59679 1.88948 2.23585 2.12172 1.92562 1.82622 1.99765 1.62766 2.65788 1.65999 2.04288 2.04218 1.83084 1.83057 1.99170 2.43797 1.80967 1.08152 -2.05860 -3.11634 0.02672 -1.03134 2.11173 0.00050 -3.13822 -3.14150 0.00297 -3.14088 -0.00063 0.00105 3.14131 -0.00022 -3.14087 3.13980 -0.00085 3.13993 -1.23031 1.22749 0.00129 1.91424 -1.91115 3.14083 0.00047 -0.00015 3.13942 -0.00012 -3.13987 -0.00121 -2.09127 2.08803 0.00109 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00002 -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 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00057 -0.00063 -0.00060 -0.00065 -0.00058 -0.00063 -0.00001 -0.00006 -0.00001 -0.00006 -0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00005 0.00004 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00004 0.00005 0.00005 -0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00002 -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 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00057 -0.00063 -0.00060 -0.00065 -0.00058 -0.00063 -0.00001 -0.00006 -0.00001 -0.00006 -0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00005 0.00004 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00004 0.00005 0.00005 -0.00004 2.74998 2.05824 2.05405 2.05822 2.57927 2.55616 2.47695 2.55764 3.04410 2.51181 2.44996 2.49101 2.74996 2.58618 2.58638 1.87291 1.91363 1.86942 1.91256 1.92203 1.92316 1.92229 1.87838 2.31123 2.09357 1.79691 2.59679 1.88948 2.23584 2.12173 1.92561 1.82622 1.99765 1.62766 2.65788 1.65999 2.04288 2.04219 1.83084 1.83057 1.99170 2.43797 1.80967 1.08095 -2.05923 -3.11694 0.02607 -1.03191 2.11110 0.00049 -3.13827 -3.14151 0.00291 -3.14093 -0.00062 0.00102 3.14132 -0.00022 -3.14087 3.13983 -0.00083 3.13994 -1.23030 1.22749 0.00125 1.91420 -1.91120 3.14087 0.00047 -0.00015 3.13944 -0.00012 -3.13988 -0.00117 -2.09122 2.08808 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000976 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.534305e-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 3 3 4 5 6 7 7 7 8 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 1.4552 1.0892 1.087 1.0892 1.3649 1.3527 1.3107 1.3534 1.6109 1.3292 1.2965 1.3182 1.4552 1.3685 1.3687 0.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 8 109.6437 107.1105 109.5806 110.1245 110.189 110.1386 107.6233 132.4236 119.9531 102.9554 148.7852 108.2593 128.1047 121.5657 110.3296 104.6349 114.4567 93.2582 152.285 95.1106 117.0487 117.0083 104.8995 104.8838 114.1161 139.6852 103.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 4 4 15 15 3 3 15 15 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 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 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 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 61.9666 -117.9493 -178.5533 1.5309 -59.0912 120.993 0.0284 -179.8065 -179.9949 0.1702 -179.9595 -0.0359 0.0604 179.9839 -0.0127 -179.9587 179.8972 -0.0488 179.9046 -70.4913 70.3299 0.0741 109.6781 -109.5007 179.9565 0.0272 -0.0085 179.8756 -0.007 -179.9014 -0.0693 -119.821 119.6353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.85840960000002 AuxInfo=1/0/N:1,3,2,7,15,13,14,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHFFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;/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;.5556,-2.5508,1.2222; 0.000000 2.534720 0.000000 3.611928 1.370565 0.000000 1.454908 1.360276 2.185370 0.000000 2.416466 2.212468 2.220246 1.325079 0.000000 3.469186 2.143427 1.350122 2.078323 1.297624 0.000000 5.222734 2.865951 1.611086 3.793532 3.611326 2.403154 0.000000 4.784843 3.175952 1.941255 3.380428 2.539222 1.315995 1.943907 0.000000 5.568151 3.629297 2.266218 4.123590 3.455310 2.170442 1.454263 0.993473 0.000000 1.089399 2.867242 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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 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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10434 0.88493 0.17563 0.23043 0.23351 0.74124 0.44585 0.54674 0.55458 0.49657 0.12517 0.33022 0.33644 0.11889 -0.00146 0.00395 0.01004 0.00979 0.01290 0.00805 0.01533 0.01067 1.10455 0.88482 0.22649 0.18569 0.20067 0.74880 0.51651 0.45681 0.49952 0.43107 0.04515 0.03233 0.24009 0.43320 0.05265 0.02478 0.03341 0.01854 0.02731 0.02454 0.04128 0.04303 1.10441 0.88463 0.24290 0.21024 0.18571 0.76051 0.53986 0.49953 0.46901 0.51814 0.12281 0.20138 0.29615 -0.16502 0.05316 0.05849 0.02804 0.01011 0.01196 0.01293 0.02452 0.01484 1.09538 0.89600 0.25472 0.25681 0.27833 0.86918 0.59173 0.59339 0.63371 0.61058 0.30262 0.33100 0.46784 -0.33158 -0.04068 -0.01123 -0.03416 0.00775 0.00947 0.00725 0.01449 0.01374 1.09593 0.89540 0.20512 0.28092 0.24732 0.93450 0.49940 0.63013 0.56819 0.82118 0.09887 0.30933 0.37283 0.07697 0.15802 0.08167 0.02279 0.00734 0.01424 0.00800 0.00922 0.02164 1.09560 0.89573 0.27332 0.25034 0.24596 0.89630 0.62544 0.57592 0.57085 0.70517 0.32318 0.28934 0.42589 -0.44581 0.20686 -0.06076 -0.02090 0.00732 0.00791 0.00689 0.01450 0.01232 1.13263 0.85482 0.14854 0.14128 0.15452 0.62746 0.35403 0.31938 0.30993 0.18003 0.05479 0.09752 0.11802 -0.08407 0.00986 0.00568 0.00521 0.07928 0.05630 0.07974 0.04488 0.04940 0.18856 0.43046 0.00692 -0.00291 0.03481 0.01518 0.00619 0.25720 0.60639 0.19835 -0.00252 0.00715 0.00465 0.00172 0.26978 0.47251 0.02189 -0.00913 0.00570 0.00854 0.00789 0.26878 0.46736 0.01410 0.00030 0.00296 0.01219 0.00710 0.26976 0.47252 0.02225 -0.00902 0.00517 0.00508 0.01188 1.07784 0.91687 0.40924 0.37222 0.39900 1.07586 0.81193 0.76126 0.79940 0.87358 0.61888 0.50010 0.57817 -0.16241 0.02891 -0.00050 0.04130 0.00047 0.00030 0.00131 0.00090 0.00070 1.07784 0.91687 0.40747 0.41154 0.36144 1.07587 0.80946 0.81568 0.74743 0.87357 0.61357 0.62565 0.45799 -0.16233 0.02828 0.03283 0.00864 0.00179 0.00102 0.00071 0.00009 0.00008 1.07789 0.91680 0.38958 0.37215 0.40847 1.08917 0.78122 0.75403 0.80972 0.89979 0.55710 0.52838 0.59123 -0.01940 -0.01212 -0.00388 -0.00139 0.00072 0.00089 0.00114 0.00092 0.00181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N N N B H H H H H F F F -0.393796 -0.271228 -0.084338 0.183666 -0.358993 0.098626 0.260788 0.320795 -0.072944 0.222829 0.227222 0.222354 -0.105326 -0.105468 -0.144188 -0.00000 6.6945 3.6090 -1.6780 7.7882 -67.2781 -72.0962 -61.8038 -14.4614 6.3359 5.7366 -0.2187 -5.0368 5.2556 -14.4614 6.3359 5.7366 262.7967 277.9607 -98.5647 118.0941 131.8586 -55.6174 88.2550 88.1663 -40.9703 -15.0828 -1740.6337 -1274.3139 -348.1064 -654.2893 277.3541 -618.0496 230.0888 233.4295 236.2223 -628.7930 -381.7199 -264.6746 129.6448 91.5460 -193.9286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.85840960000002 AuxInfo=1/0/N:1,3,2,7,15,13,14,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHFFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;/rC:1.6123,-.0857,-.0598;-.2655,-1.6016,.6836;-1.627,-1.552,.6007;.2215,-.4833,.0989;-.7742,.273,-.352;-1.8493,-.3818,-.042;-3.0521,-2.2343,.9142;-3.159,-.5292,-.015;-3.8405,-1.1731,.3061;2.1352,-.8192,-.6721;1.6138,.8827,-.5533;2.0838,-.0085,.919;-3.3722,-3.3606,.2057;-3.4525,-2.2641,2.2227;.5576,-2.4842,1.1952; 0.000000 2.525237 0.000000 3.616493 1.364892 0.000000 1.455228 1.352662 2.193296 0.000000 2.430953 2.201302 2.228347 1.329192 0.000000 3.474321 2.126744 1.353442 2.078067 1.296466 0.000000 5.227029 2.866801 1.610868 3.800925 3.616501 2.406845 0.000000 4.792051 3.163921 1.942220 3.382669 2.538555 1.318185 1.944853 0.000000 5.572230 3.620357 2.264991 4.125361 3.453528 2.170769 1.455218 0.991101 0.000000 1.089177 2.865965 4.038700 2.090372 3.124102 4.057693 5.606013 5.342678 6.065621 0.000000 1.086957 3.351674 4.214477 2.056679 2.472772 3.722023 5.799993 5.006218 5.891890 1.783940 0.000000 1.089161 2.848281 4.031553 2.089573 3.140540 4.066013 5.597474 5.350724 6.068749 1.786448 1.784080 0.000000 5.969943 3.601884 2.544177 4.604818 4.501544 3.354656 1.368546 2.848017 2.239357 6.128679 6.591015 6.443035 0.000000 5.967184 3.600630 2.543724 4.602147 4.498830 3.352915 1.368656 2.846647 2.239207 6.456805 6.578426 6.118663 2.297120 0.000000 2.905142 1.310745 2.448419 2.306128 3.430698 3.426935 3.629220 4.370290 4.674711 2.957701 3.938104 2.921357 4.146095 4.145489 0.000000 2.5855494 0.8074745 0.7039954 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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=1143767283. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 1.72D-14 2.08D-09 XBig12= 1.66D-01 1.43D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.72D-14 2.08D-09 XBig12= 1.84D-02 3.98D-02. 42 vectors produced by pass 2 Test12= 1.72D-14 2.08D-09 XBig12= 8.11D-04 5.59D-03. 42 vectors produced by pass 3 Test12= 1.72D-14 2.08D-09 XBig12= 1.03D-05 5.78D-04. 42 vectors produced by pass 4 Test12= 1.72D-14 2.08D-09 XBig12= 1.02D-07 4.88D-05. 42 vectors produced by pass 5 Test12= 1.72D-14 2.08D-09 XBig12= 7.65D-10 4.35D-06. 42 vectors produced by pass 6 Test12= 1.72D-14 2.08D-09 XBig12= 5.07D-12 3.31D-07. 21 vectors produced by pass 7 Test12= 1.72D-14 2.08D-09 XBig12= 3.05D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 315 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 90.262 3.436 84.252 -0.473 -15.535 63.438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 6 7 7 7 5 1 1 1 1 1 9 9 9 0.001614731 -0.001028520 0.000615250 0.005364436 -0.010669679 0.005929719 0.002103468 -0.005886412 0.003240788 0.006675039 -0.006406891 0.003707023 -0.001059957 -0.000385517 0.000163361 0.003033574 -0.001148102 0.000737623 -0.000324765 -0.000574965 0.000290283 -0.000494365 -0.000360096 0.000174220 0.000173070 0.000240372 -0.000124815 -0.000110278 0.000143894 0.000033307 -0.000062303 -0.000026798 0.000025498 -0.000067565 0.000051279 -0.000140450 0.000007383 0.000283151 0.000082291 0.000016585 0.000079830 -0.000278780 -0.016869053 0.025688454 -0.014455319 0.025688454 0.005769258 8 -605.963043614 PT38078.900S Fri Mar 5 11:55:59 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 F 0.278609 -0.271228 -0.084338 0.183666 -0.358993 0.419421 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-621.7412 226.4377 234.9376 233.8307 -628.7086 -382.5453 -261.7327 129.5932 92.6253 -194.9682 0 -605.9630436 5.571E-9 3.142E-6 -0.3979683,-3.4836634,3.8816317,-10.8578519,4.7765598,4.1075336 C01 [X(C3H5B1F3N3)] 2.6769009 1.3465614 -0.6213242 0.000001462 -0.000000218 0.000004023 -0.000000204 -0.000002656 -0.000002428 -0.000000081 -0.000000552 -0.000001981 0.000000445 0.000001128 0.000001970 0.000000454 0.000002869 0.000005747 0.000000110 0.000002525 0.000003288 -0.000000632 -0.000000766 -0.000004113 0.000000289 0.000003383 0.000003344 -0.000000125 0.000002345 0.000000794 -0.000000331 0.000002559 -0.000000146 0.000000450 0.000001310 0.000006438 0.000001106 -0.000004689 0.000003386 -0.000001715 0.000002547 -0.000009053 -0.000000066 -0.000006364 -0.000004102 -0.000001161 -0.000003421 -0.000007169 145.85840960000002 AuxInfo=1/0/N:1,3,2,7,15,13,14,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHFFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;/rC:1.6123,-.0857,-.0598;-.2655,-1.6016,.6836;-1.627,-1.552,.6007;.2215,-.4833,.0989;-.7742,.273,-.352;-1.8493,-.3818,-.042;-3.0521,-2.2343,.9142;-3.159,-.5292,-.015;-3.8405,-1.1731,.3061;2.1352,-.8192,-.6721;1.6138,.8827,-.5533;2.0838,-.0085,.919;-3.3722,-3.3606,.2057;-3.4525,-2.2641,2.2227;.5576,-2.4842,1.1952; Gaussian 16 GINC-IRENE3535 ZOUBRITL MeQFBF2 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 0 145.85840960000002 AuxInfo=1/0/N:1,3,2,7,15,13,14,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHFFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;/rC:1.6123,-.0857,-.0598;-.2655,-1.6016,.6836;-1.627,-1.552,.6007;.2215,-.4833,.0989;-.7742,.273,-.352;-1.8493,-.3818,-.042;-3.0521,-2.2343,.9142;-3.159,-.5292,-.015;-3.8405,-1.1731,.3061;2.1352,-.8192,-.6721;1.6138,.8827,-.5533;2.0838,-.0085,.919;-3.3722,-3.3606,.2057;-3.4525,-2.2641,2.2227;.5576,-2.4842,1.1952; MeQFBF2 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 3 3 4 5 6 7 7 7 8 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 1.4552 1.0892 1.087 1.0892 1.3649 1.3527 1.3107 1.3534 1.6109 1.3292 1.2965 1.3182 1.4552 1.3685 1.3687 0.9911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 8 109.6437 107.1105 109.5806 110.1245 110.189 110.1386 107.6233 132.4236 119.9531 102.9554 148.7852 108.2593 128.1047 121.5657 110.3296 104.6349 114.4567 93.2582 152.285 95.1106 117.0487 117.0083 104.8995 104.8838 114.1161 139.6852 103.6866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 4 4 15 15 3 3 15 15 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 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 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 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 7 61.9666 -117.9493 -178.5533 1.5309 -59.0912 120.993 0.0284 -179.8065 -179.9949 0.1702 -179.9595 -0.0359 0.0604 179.9839 -0.0127 -179.9587 179.8972 -0.0488 179.9046 -70.4913 70.3299 0.0741 109.6781 -109.5007 179.9565 0.0272 -0.0085 179.8756 -0.007 -179.9014 -0.0693 -119.821 119.6353 0.0624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04936 0.00051 0.00243 0.00375 0.00918 0.00968 0.02216 0.02587 0.04504 0.05070 0.05076 0.05286 0.05950 0.05989 0.07926 0.09322 0.11408 0.12755 0.13521 0.14201 0.14951 0.17886 0.18333 0.19738 0.21112 0.23385 0.25929 0.31012 0.32782 0.34844 0.35162 0.35879 0.36922 0.38753 0.39250 0.44378 0.50204 0.52474 0.58531 R12 R16 R13 A19 A18 1 0.65459 -0.54802 0.27783 0.21267 -0.15863 A26 A11 A23 A24 D21 Angle between quadratic step and forces= 74.34 degrees. 1 2 0.00019414 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.74998 2.05825 2.05405 2.05822 2.57927 2.55616 2.47695 2.55763 3.04410 2.51181 2.44996 2.49101 2.74996 2.58618 2.58639 1.87291 1.91364 1.86943 1.91254 1.92204 1.92316 1.92228 1.87838 2.31123 2.09358 1.79691 2.59679 1.88948 2.23585 2.12172 1.92562 1.82622 1.99765 1.62766 2.65788 1.65999 2.04288 2.04218 1.83084 1.83057 1.99170 2.43797 1.80967 1.08152 -2.05860 -3.11634 0.02672 -1.03134 2.11173 0.00050 -3.13822 -3.14150 0.00297 -3.14088 -0.00063 0.00105 3.14131 -0.00022 -3.14087 3.13980 -0.00085 3.13993 -1.23031 1.22749 0.00129 1.91424 -1.91115 3.14083 0.00047 -0.00015 3.13942 -0.00012 -3.13987 -0.00121 -2.09127 2.08803 0.00109 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00002 -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 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00050 -0.00055 -0.00053 -0.00057 -0.00051 -0.00055 -0.00001 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00004 -0.00004 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00003 0.00004 0.00004 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00002 -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 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00050 -0.00055 -0.00053 -0.00057 -0.00051 -0.00055 -0.00001 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00004 -0.00004 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00003 0.00004 0.00004 -0.00003 2.74998 2.05824 2.05405 2.05822 2.57927 2.55616 2.47695 2.55764 3.04410 2.51181 2.44997 2.49101 2.74996 2.58618 2.58638 1.87291 1.91363 1.86942 1.91256 1.92203 1.92316 1.92229 1.87838 2.31123 2.09357 1.79691 2.59679 1.88948 2.23584 2.12172 1.92561 1.82622 1.99765 1.62766 2.65788 1.65999 2.04288 2.04219 1.83084 1.83057 1.99170 2.43797 1.80967 1.08102 -2.05915 -3.11687 0.02615 -1.03184 2.11117 0.00049 -3.13826 -3.14151 0.00292 -3.14092 -0.00062 0.00102 3.14132 -0.00022 -3.14087 3.13982 -0.00083 3.13993 -1.23031 1.22749 0.00126 1.91421 -1.91119 3.14087 0.00047 -0.00015 3.13943 -0.00012 -3.13988 -0.00118 -2.09123 2.08807 0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000856 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.903686e-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 3 3 4 5 6 7 7 7 8 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 1.4552 1.0892 1.087 1.0892 1.3649 1.3527 1.3107 1.3534 1.6109 1.3292 1.2965 1.3182 1.4552 1.3685 1.3687 0.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 8 109.6437 107.1105 109.5806 110.1245 110.189 110.1386 107.6233 132.4236 119.9531 102.9554 148.7852 108.2593 128.1047 121.5657 110.3296 104.6349 114.4567 93.2582 152.285 95.1106 117.0487 117.0083 104.8995 104.8838 114.1161 139.6852 103.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 4 4 15 15 3 3 15 15 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 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 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 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 61.9666 -117.9493 -178.5533 1.5309 -59.0912 120.993 0.0284 -179.8065 -179.9949 0.1702 -179.9595 -0.0359 0.0604 179.9839 -0.0127 -179.9587 179.8972 -0.0488 179.9046 -70.4913 70.3299 0.0741 109.6781 -109.5007 179.9565 0.0272 -0.0085 179.8756 -0.007 -179.9014 -0.0693 -119.821 119.6353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.525237 0.000000 3.616493 1.364892 0.000000 1.455228 1.352662 2.193296 0.000000 2.430953 2.201302 2.228347 1.329192 0.000000 3.474321 2.126744 1.353442 2.078067 1.296466 0.000000 5.227029 2.866801 1.610868 3.800925 3.616501 2.406845 0.000000 4.792051 3.163921 1.942220 3.382669 2.538555 1.318185 1.944853 0.000000 5.572230 3.620357 2.264991 4.125361 3.453528 2.170769 1.455218 0.991101 0.000000 1.089177 2.865965 4.038700 2.090372 3.124102 4.057693 5.606013 5.342678 6.065621 0.000000 1.086957 3.351674 4.214477 2.056679 2.472772 3.722023 5.799993 5.006218 5.891890 1.783940 0.000000 1.089161 2.848281 4.031553 2.089573 3.140540 4.066013 5.597474 5.350724 6.068749 1.786448 1.784080 0.000000 5.969943 3.601884 2.544177 4.604818 4.501544 3.354656 1.368546 2.848017 2.239357 6.128679 6.591015 6.443035 0.000000 5.967184 3.600630 2.543724 4.602147 4.498830 3.352915 1.368656 2.846647 2.239207 6.456805 6.578426 6.118663 2.297120 0.000000 2.905142 1.310745 2.448419 2.306128 3.430698 3.426935 3.629220 4.370290 4.674711 2.957701 3.938104 2.921357 4.146095 4.145489 0.000000 2.5855494 0.8074745 0.7039954 1 -605.963043614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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=1143767283. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.72D-14 2.08D-09 XBig12= 3.59D+01 3.03D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.72D-14 2.08D-09 XBig12= 6.98D+00 5.51D-01. 45 vectors produced by pass 2 Test12= 1.72D-14 2.08D-09 XBig12= 1.35D-01 5.28D-02. 45 vectors produced by pass 3 Test12= 1.72D-14 2.08D-09 XBig12= 1.45D-03 4.48D-03. 45 vectors produced by pass 4 Test12= 1.72D-14 2.08D-09 XBig12= 1.69D-05 4.25D-04. 45 vectors produced by pass 5 Test12= 1.72D-14 2.08D-09 XBig12= 1.14D-07 3.85D-05. 44 vectors produced by pass 6 Test12= 1.72D-14 2.08D-09 XBig12= 7.36D-10 4.68D-06. 21 vectors produced by pass 7 Test12= 1.72D-14 2.08D-09 XBig12= 4.16D-12 3.26D-07. 3 vectors produced by pass 8 Test12= 1.72D-14 2.08D-09 XBig12= 2.56D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 338 with 48 vectors. Isotropic polarizability for W= 0.000000 79.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.459931 -0.447693 -0.420508 -0.388565 -0.372767 0.021287 0.035022 0.059268 0.062381 0.070115 2.462948 2.150839 1.801961 1.943967 1.779612 2.057388 0.180779 0.191659 0.225740 0.217186 6.041283357390D+02 PT13600.300S Fri Mar 5 11:59:38 2021 -14.52406 -10.44886 -10.36000 -10.33227 -6.94472 -1.40591 -1.29915 -1.27012 -1.26845 -1.07494 -0.96256 -0.88840 -0.78748 -0.76302 -0.72031 -0.65406 -0.65193 -0.62541 -0.59346 -0.59301 -0.58911 -0.58688 -0.55326 -0.54514 -0.54253 -0.53008 -0.49391 -0.47771 -0.45993 -0.44769 -0.42051 -0.38857 -0.37277 0.02129 0.03502 0.05927 0.06238 0.07011 0.07771 0.08086 0.08542 0.09448 0.09669 0.11044 0.11528 0.12320 0.13627 0.13887 0.14645 0.14967 0.16472 0.17453 0.17685 0.18525 0.19338 0.19449 0.21514 0.22048 0.22323 0.22700 0.24119 0.25263 0.26541 0.26746 0.27644 0.28205 0.28282 0.29176 0.30398 0.30466 0.32014 0.33732 0.34075 0.35043 0.36401 0.37649 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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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10434 0.88493 0.17502 0.23088 0.23356 0.74108 0.44497 0.54746 0.55453 0.49636 0.12466 0.33272 0.33553 0.12053 -0.00131 0.00488 0.00884 0.00988 0.01300 0.00792 0.01575 0.01029 1.10449 0.88477 0.23079 0.19045 0.20108 0.75247 0.51858 0.46103 0.49964 0.41352 0.02631 0.03445 0.23469 0.42478 0.05136 0.02483 0.03301 0.02026 0.03025 0.02563 0.04537 0.04608 1.10440 0.88461 0.24321 0.20981 0.18712 0.75951 0.53890 0.49951 0.47214 0.52431 0.11993 0.20327 0.29861 -0.17584 0.05857 0.06066 0.02916 0.01007 0.01190 0.01291 0.02476 0.01466 1.09537 0.89600 0.25374 0.25848 0.27936 0.86825 0.59049 0.59551 0.63548 0.61049 0.30191 0.33154 0.46877 -0.32521 -0.03799 -0.00776 -0.03237 0.00768 0.00947 0.00712 0.01433 0.01366 1.09593 0.89541 0.20436 0.28099 0.24781 0.93388 0.49819 0.63031 0.56904 0.82283 0.09855 0.31026 0.37350 0.08420 0.15384 0.08134 0.02307 0.00731 0.01421 0.00798 0.00915 0.02154 1.09560 0.89573 0.27393 0.24983 0.24544 0.89649 0.62625 0.57512 0.56971 0.70466 0.32594 0.28952 0.42490 -0.44318 0.20261 -0.06054 -0.02078 0.00743 0.00791 0.00693 0.01444 0.01227 1.13264 0.85481 0.14839 0.14139 0.15445 0.62752 0.35404 0.31916 0.30983 0.18042 0.05562 0.09661 0.11756 -0.08317 0.01009 0.00563 0.00509 0.07908 0.05636 0.07980 0.04516 0.04949 0.18877 0.43023 0.00765 -0.00228 0.03466 0.01518 0.00618 0.25736 0.60649 0.19929 -0.00365 0.00714 0.00468 0.00174 0.26991 0.47249 0.02105 -0.00906 0.00560 0.00851 0.00801 0.26873 0.46764 0.01505 -0.00000 0.00295 0.01232 0.00696 0.26986 0.47259 0.02325 -0.00819 0.00518 0.00506 0.01190 1.07784 0.91687 0.40924 0.37212 0.39914 1.07582 0.81195 0.76116 0.79960 0.87356 0.61885 0.49954 0.57865 -0.16268 0.02889 -0.00046 0.04139 0.00047 0.00030 0.00131 0.00091 0.00070 1.07784 0.91687 0.40738 0.41159 0.36153 1.07582 0.80935 0.81576 0.74757 0.87357 0.61326 0.62568 0.45817 -0.16257 0.02823 0.03306 0.00862 0.00179 0.00102 0.00071 0.00009 0.00008 1.07786 0.91680 0.38726 0.37876 0.40912 1.08557 0.77905 0.76577 0.81237 0.89468 0.54050 0.52283 0.58370 -0.01253 -0.01277 -0.00486 -0.00428 0.00084 0.00108 0.00122 0.00107 0.00206 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N N N B H H H H H F F F -0.395826 -0.253844 -0.092191 0.165681 -0.363699 0.099773 0.260015 0.319602 -0.073053 0.223490 0.226365 0.220354 -0.105158 -0.105426 -0.126082 -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 F 0.274383 -0.253844 -0.092191 0.165681 -0.363699 0.419374 0.186962 -0.105158 -0.105426 -0.126082 -0.00000 100.870 10.112 78.733 -3.565 -13.421 60.352 90.193 4.079 83.525 -0.795 -15.271 63.268 -1297.7644 -6.6834 -0.0010 -0.0007 -0.0006 8.3853 14.9629 77.0069 80.1063 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 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 -1297.7643 76.9460 80.0989 96.7366 185.6844 200.8623 268.8618 329.1312 342.6749 406.7082 520.6091 585.1100 693.5515 697.3729 714.7177 715.2028 786.4845 860.2506 1003.8655 1081.0494 1105.8913 1158.0664 1175.9873 1183.2970 1238.1076 1312.5237 1324.7287 1378.6179 1396.7263 1456.3218 1486.9934 1502.2267 1546.7150 1676.0805 1764.8276 1897.7685 3086.2931 3174.9615 3202.0116 1.1676 5.0308 1.1865 6.2495 11.2470 4.8413 3.8410 11.6271 8.4683 8.2403 6.5932 10.0333 5.8999 10.0916 2.6713 7.1650 1.8086 4.8786 4.0842 2.0162 3.4379 1.3272 9.8070 2.0483 1.0332 4.8252 8.3103 4.2519 6.4587 1.2968 1.0351 1.1436 4.7690 7.8618 1.1033 1.0776 1.0324 1.1075 1.1061 1.1586 0.0175 0.0045 0.0345 0.2285 0.1151 0.1636 0.7421 0.5859 0.8031 1.0529 2.0238 1.6721 2.8916 0.8040 2.1594 0.6591 2.1271 2.4250 1.3883 2.4772 1.0487 7.9908 1.6898 0.9331 4.8975 8.5925 4.7613 7.4236 1.6204 1.3486 1.5205 6.7221 13.0126 2.0247 2.2867 5.7938 6.5775 6.6815 3469.7278 0.0924 0.1984 1.1536 0.1195 5.0379 2.5189 18.1898 0.9197 0.0647 18.9343 14.7206 31.9662 1.4023 8.7060 76.4617 4.2549 251.9683 297.3371 58.3378 67.7291 0.4771 357.2085 2.4870 49.5392 169.7543 5.4635 113.2014 109.8348 4.7816 19.1457 0.8808 61.3983 156.8984 630.7981 296.1796 11.7870 2.6933 0.0950 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.02 -0.07 0.06 -0.04 0.78 0.48 -0.23 0.20 -0.20 0.12 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.14 0.26 0.00 -0.06 -0.11 0.01 -0.09 -0.16 -0.00 0.02 0.03 -0.00 0.03 0.06 0.00 -0.04 -0.07 0.00 -0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.07 -0.13 0.21 0.07 0.54 -0.01 0.04 0.06 -0.24 0.40 0.35 -0.10 -0.12 0.15 0.09 0.20 -0.01 0.01 -0.09 -0.16 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 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