Gaussian 16 GINC-IRENE3821 ZOUBRITL Me_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 98.87790000000001 0 1 AuxInfo=1/0/N:16,1,2,15,4,7,6,5/CRV:3.3,4.3,5.3,6.4/rA:19nCC3HC3NNB4HHHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/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;-.7507,1.6951,-1.0719;-.2336,2.383,-.436;-.2155,1.589,-1.9923;-1.7346,2.0649,-1.272; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_H-TS1.log nprocshared=64 mem=60GB chk=Me_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 Me_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 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 19 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 1.54 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 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 15 15 15 17 17 18 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 16 16 16 16 16 16 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 17 18 19 18 19 19 108.7195 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 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 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 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 5 5 5 6 6 6 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 15 15 15 15 15 15 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 16 16 16 16 16 16 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 17 18 19 17 18 19 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 -57.5816 62.4184 -177.5816 122.4184 -117.5816 2.4184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.16315 0.00034 0.00169 0.00351 0.00525 0.00635 0.01217 0.01520 0.02811 0.04141 0.04253 0.04729 0.05686 0.05741 0.06043 0.06090 0.06120 0.06683 0.07645 0.08020 0.10429 0.12385 0.12778 0.13412 0.14562 0.15016 0.16219 0.16455 0.17968 0.18606 0.19370 0.21259 0.21859 0.22495 0.24108 0.29930 0.30819 0.33697 0.34369 0.35148 0.35622 0.37995 0.38131 0.38645 0.38849 0.39039 0.44170 0.45203 0.51666 0.58408 0.84885 7.190914530e-13 0.00000000e+00 Linear search 1 2 0.00018961 0.00000003 0.00000003 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 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 2.74273 2.05724 2.06078 2.06388 2.03609 2.57370 2.62453 2.61986 3.01890 2.55100 2.49839 2.62941 2.28121 2.28116 1.79334 2.80924 2.06595 2.06661 2.05774 1.89833 1.92293 1.93517 1.89552 1.90354 1.90779 2.30696 2.10832 1.86789 1.86443 2.52525 1.89349 2.19796 2.19525 1.88896 1.90830 1.72694 2.05127 2.05090 1.76793 1.76746 2.01132 1.70730 1.89519 2.17428 2.21372 1.94250 1.94232 1.90400 1.88501 1.89575 1.89306 0.33211 -2.86358 2.40794 -0.78774 -1.76092 1.32659 -3.13957 -0.00366 -0.00375 3.13216 -0.04539 -3.14079 3.10118 0.00579 0.00039 -3.13774 -3.13767 1.26411 -1.25694 -0.00181 -1.88322 1.87892 -3.10109 0.04105 -0.00560 3.13654 0.00326 -3.13890 0.00279 2.10711 -2.10099 -1.01530 1.08824 -3.10684 2.12695 -2.05270 0.03541 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00048 -0.00037 -0.00047 -0.00036 -0.00046 -0.00035 -0.00002 -0.00001 0.00000 0.00001 0.00010 0.00001 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00004 0.00000 0.00005 -0.00000 -0.00005 -0.00001 -0.00000 -0.00001 0.00034 0.00033 0.00033 0.00039 0.00039 0.00038 -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 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00048 -0.00037 -0.00047 -0.00036 -0.00046 -0.00035 -0.00002 -0.00001 0.00000 0.00001 0.00010 0.00001 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00004 0.00000 0.00005 -0.00000 -0.00005 -0.00001 -0.00000 -0.00001 0.00034 0.00033 0.00033 0.00039 0.00039 0.00038 2.74273 2.05724 2.06079 2.06388 2.03609 2.57370 2.62454 2.61987 3.01890 2.55100 2.49839 2.62941 2.28121 2.28116 1.79334 2.80919 2.06595 2.06662 2.05774 1.89832 1.92294 1.93517 1.89553 1.90353 1.90779 2.30697 2.10832 1.86788 1.86443 2.52525 1.89349 2.19797 2.19525 1.88896 1.90829 1.72694 2.05127 2.05089 1.76793 1.76746 2.01132 1.70730 1.89519 2.17428 2.21372 1.94251 1.94231 1.90401 1.88501 1.89575 1.89306 0.33163 -2.86395 2.40747 -0.78811 -1.76137 1.32624 -3.13959 -0.00367 -0.00375 3.13217 -0.04529 -3.14078 3.10127 0.00578 0.00039 -3.13774 -3.13768 1.26411 -1.25694 -0.00181 -1.88321 1.87893 -3.10118 0.04102 -0.00560 3.13659 0.00326 -3.13895 0.00279 2.10711 -2.10100 -1.01496 1.08857 -3.10652 2.12734 -2.05231 0.03579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000724 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.093922e-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 4 4 5 6 7 7 7 8 15 16 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 19 1.4514 1.0886 1.0905 1.0922 1.0775 1.3619 1.3888 1.3864 1.5975 1.3499 1.3221 1.3914 1.2072 1.2071 0.949 1.4866 1.0933 1.0936 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 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 15 15 15 17 17 18 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 16 16 16 16 16 16 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 17 18 19 18 19 19 108.7662 110.1759 110.877 108.6054 109.0651 109.3082 132.1793 120.798 107.0219 106.824 144.6863 108.4891 125.9337 125.7788 108.2296 109.3373 98.9464 117.5289 117.5077 101.2948 101.2682 115.2403 97.8212 108.5861 124.5773 126.8366 111.2973 111.2866 109.0913 108.0033 108.6183 108.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 6 6 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 15 15 15 15 15 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 16 16 16 16 16 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 17 18 19 17 18 19.0282 -164.0708 137.9647 -45.1343 -100.8931 76.0079 -179.884 -0.2096 -0.2149 179.4595 -2.6007 -179.954 177.6848 0.3315 0.0223 -179.7792 -179.7753 72.4283 -72.0172 -0.1039 -107.9003 107.6542 -177.6796 2.3522 -0.3211 179.7107 0.1868 -179.8459 0.1601 120.7288 -120.378 -58.1723 62.3516 -178.0091 121.8654 -117.6108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 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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|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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.18103 0.22884 0.22925 0.73696 0.45522 0.54145 0.54311 0.48587 0.14733 0.33831 0.33717 0.11561 -0.01209 0.00563 0.00810 0.01194 0.01079 0.00975 0.01402 0.01433 1.10438 0.88465 0.23901 0.19805 0.20243 0.74626 0.52256 0.47059 0.49309 0.45557 0.18598 0.18211 0.34584 -0.17965 0.04401 0.00529 0.02043 0.00730 0.01470 0.01111 0.01692 0.02309 0.27044 0.48547 0.03327 -0.05929 0.00759 0.00994 0.00867 1.10457 0.88450 0.24821 0.19992 0.17629 0.76223 0.54406 0.48446 0.44527 0.50700 0.18503 0.18868 0.29451 0.12788 0.02645 -0.06265 -0.03146 0.00969 0.01478 0.01282 0.02359 0.01764 1.09530 0.89607 0.25093 0.26205 0.28445 0.85316 0.58037 0.60319 0.64337 0.62595 0.30769 0.36867 0.50100 -0.20718 0.01007 -0.09129 -0.06180 0.00590 0.00718 0.00512 0.00972 0.01164 1.09554 0.89577 0.27953 0.24740 0.24919 0.87997 0.62662 0.57040 0.57391 0.74062 0.38062 0.32361 0.47221 -0.25877 -0.00338 -0.09811 -0.02070 0.00476 0.00578 0.00507 0.00866 0.01003 1.13227 0.85461 0.14034 0.15174 0.18270 0.62306 0.32818 0.35770 0.40145 0.40319 0.10416 0.17088 0.27088 -0.08077 0.00714 -0.00008 0.02575 0.01334 0.01337 0.01487 0.00998 0.02102 0.18674 0.41846 0.11069 -0.04840 0.02931 0.01996 0.00692 0.25762 0.58494 0.14754 0.06684 0.00841 0.00549 0.00333 0.27124 0.47844 0.04310 0.00499 0.00645 0.01031 0.00535 0.27123 0.47878 0.04913 -0.00080 0.00360 0.00609 0.01230 0.27123 0.47836 0.02080 -0.01441 0.00373 0.00905 0.00878 0.26053 0.54701 0.20784 0.02842 0.00251 0.00228 0.00846 0.26058 0.54711 0.20803 0.02950 0.00220 0.00689 0.00416 1.10450 0.88491 0.21434 0.21733 0.19221 0.76189 0.48332 0.51376 0.47665 0.39205 0.10179 0.13227 0.25250 0.00792 0.13690 0.12151 0.04667 0.01176 0.02844 0.01417 0.02951 0.03637 1.10420 0.88494 0.23062 0.20249 0.22026 0.72958 0.53625 0.50061 0.52352 0.50009 0.36069 0.24546 0.31024 0.31195 -0.00651 0.01013 -0.02480 0.00712 0.00800 0.01053 0.00955 0.00636 0.27558 0.47790 0.03246 0.00151 0.00729 0.00865 0.00784 0.27563 0.47593 0.03121 -0.00275 0.00747 0.00505 0.01138 0.27468 0.47286 0.03144 0.00776 0.01217 0.00593 0.00558 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N B H H H H H H H C C H H H -0.391919 0.006285 0.243900 -0.163466 0.038439 0.011294 -0.145809 0.276326 -0.074174 0.180127 0.179667 0.222460 -0.057050 -0.058471 -0.160763 -0.681269 0.188759 0.196073 0.189591 -0.00000 6.0553 4.4484 -1.9730 7.7684 -60.6965 -57.7404 -53.3906 -13.4422 5.4999 0.5167 -3.4207 -0.4646 3.8852 -13.4422 5.4999 0.5167 192.6772 116.7111 -20.2292 84.3226 66.6126 -20.3295 60.4427 36.9237 -9.0858 -10.1813 -1188.5616 -766.9116 -216.7609 -358.5197 122.7328 -338.3260 137.8389 82.3527 138.9909 -401.2263 -244.4288 -159.0327 78.2317 55.7285 -98.2222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:16,1,2,15,4,7,6,5;8/CRV:3.3,4.3,5.3,6.4,7.2;/rA:19nCC3HC3NN2B4H0HHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/rC:1.5867,-.0216,-.0555;-.3064,-1.5625,.6105;.3611,-2.3022,1.0208;-1.6641,-1.5055,.5204;.1888,-.4031,.0277;-1.9746,-.3109,-.111;-3.0258,-2.273,.8503;-3.2948,-.7075,.03;-3.9267,-1.3478,.3321;2.201,-.9078,.0941;1.8058,.3914,-1.0407;1.8346,.7176,.7093;-3.3738,-2.3205,2.0053;-3.2879,-3.251,.1931;-.8578,.3366,-.3963;-.7401,1.6566,-1.0699;-.2058,2.3758,-.4435;-.2041,1.5714,-2.0193;-1.7377,2.0441,-1.2707; 0.000000 2.530079 0.000000 2.803799 1.077453 0.000000 3.619550 1.361943 2.233027 0.000000 1.451389 1.388844 2.149921 2.211610 0.000000 3.573416 2.206786 3.271260 1.386372 2.169777 0.000000 5.211922 2.820960 3.391293 1.597531 3.808770 2.424635 0.000000 4.930124 3.162056 4.109711 1.880513 3.496828 1.385646 1.787748 0.000000 5.683840 3.637359 4.446329 2.275857 4.233461 2.254358 1.391425 0.948997 0.000000 1.088644 2.642414 2.487682 3.934272 2.075645 4.223062 5.454883 5.499842 6.148122 0.000000 1.090519 3.317430 3.686782 4.251543 2.094652 3.955882 5.832627 5.326334 6.145807 1.769722 0.000000 1.092156 3.129222 3.374464 4.149539 2.104545 4.029934 5.708483 5.366781 6.131892 1.776143 1.780353 0.000000 5.842729 3.453841 3.862437 2.406664 4.503197 3.236450 1.207166 2.551412 2.012777 6.060273 6.592445 6.167355 0.000000 5.852558 3.451831 3.860126 2.406380 4.497269 3.234426 1.207140 2.548784 2.012378 5.969029 6.382455 6.500482 2.038922 0.000000 2.493966 2.219055 3.233689 2.209933 1.349933 1.322089 3.614456 2.685271 3.575734 3.338490 2.740979 2.935365 4.376969 4.373090 0.000000 3.042918 3.657079 4.610332 3.658081 2.511980 2.512870 4.934889 3.650317 4.598494 4.072025 2.843088 3.267473 5.675387 5.671948 1.486588 0.000000 3.018445 4.078124 4.934436 4.256811 2.846072 3.233850 5.589088 4.390074 5.320902 4.106553 2.888027 2.870826 6.171554 6.447178 2.141432 1.093255 0.000000 3.098573 4.092388 4.956429 4.248436 2.871162 3.212428 5.565647 4.352647 5.282890 4.049395 2.527785 3.511486 6.433607 6.136837 2.141566 1.093603 1.769242 0.000000 4.098251 4.312244 5.342857 3.976612 3.374384 2.635800 4.979516 3.418734 4.343494 5.107886 3.916746 4.294343 5.697266 5.708305 2.110586 1.088908 1.772304 1.770876 0.000000 3.7466081 1.6750392 1.1862375 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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=1110360027. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.12D-14 1.67D-09 XBig12= 7.61D-02 4.37D-02. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.12D-14 1.67D-09 XBig12= 9.16D-03 2.22D-02. 54 vectors produced by pass 2 Test12= 1.12D-14 1.67D-09 XBig12= 2.78D-04 3.08D-03. 54 vectors produced by pass 3 Test12= 1.12D-14 1.67D-09 XBig12= 3.46D-06 3.65D-04. 54 vectors produced by pass 4 Test12= 1.12D-14 1.67D-09 XBig12= 2.55D-08 2.34D-05. 54 vectors produced by pass 5 Test12= 1.12D-14 1.67D-09 XBig12= 1.52D-10 1.51D-06. 53 vectors produced by pass 6 Test12= 1.12D-14 1.67D-09 XBig12= 8.30D-13 8.74D-08. 12 vectors produced by pass 7 Test12= 1.12D-14 1.67D-09 XBig12= 4.55D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 389 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 107.878 6.377 100.959 -0.702 -14.431 79.864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 1 6 7 7 5 1 1 1 1 1 1 1 6 6 1 1 1 0.001926390 0.000177410 0.000607235 0.006323846 0.004947092 -0.003180555 0.000076395 -0.000568832 -0.000400645 -0.006439568 0.002906500 -0.000280380 -0.007407258 -0.003902990 0.001861863 0.006370059 -0.007211480 0.004073394 -0.000336689 -0.000201939 0.000176352 0.000369256 0.000657761 -0.000228766 0.000053208 -0.000429210 0.000195384 0.000131576 -0.000155734 -0.000209988 0.000451870 -0.000097643 0.000981886 -0.000691983 -0.000160558 -0.000507795 0.000109943 -0.000078929 -0.000028862 0.000099951 -0.000055536 0.000020728 -0.004410568 0.027511239 -0.014754412 -0.000031658 -0.037512388 0.019317386 0.007713209 0.010999384 0.007706911 0.007853865 0.000382112 -0.013600661 -0.012161844 0.002793741 -0.001749077 0.037512388 0.008094642 7 -331.426018960 PT50850.900S 2021-03-13T20:17:17.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C C 0.190336 0.250185 -0.163466 0.038439 0.287620 -0.335504 -0.160763 -0.106846 -0.00000 -10.30319 -10.28548 -6.80380 -1.14234 -1.00818 -0.89348 -0.84184 -0.79996 -0.72321 -0.68261 -0.62568 -0.58516 -0.58343 -0.55080 -0.52489 -0.52341 -0.50757 -0.49314 -0.48920 -0.46046 -0.41232 -0.40232 -0.37038 -0.36250 -0.30040 0.03490 0.05105 0.05872 0.06219 0.07135 0.07459 0.07830 0.08508 0.08754 0.09437 0.10179 0.10837 0.11428 0.11666 0.11882 0.12809 0.13694 0.13980 0.15187 0.15590 0.15923 0.16446 0.17094 0.17437 0.18039 0.18512 0.18620 0.19485 0.20201 0.20616 0.20868 0.21105 0.21607 0.23022 0.23121 0.23825 0.24221 0.25224 0.26212 0.26839 0.27113 0.28053 0.28684 0.29520 0.30796 0.31546 0.31866 0.33007 0.33564 0.34159 0.34601 0.35847 0.36817 0.37508 0.38996 0.39219 0.39948 0.41304 0.43128 0.44835 0.45328 0.46852 0.49423 0.51714 0.52624 0.53214 0.53877 0.54952 0.55744 0.59571 0.61808 0.63539 0.65689 0.66705 0.67685 0.67893 0.68964 0.69762 0.70511 0.71696 0.72863 0.73717 0.74713 0.75357 0.76209 0.77300 0.79298 0.81825 0.82431 0.83915 0.85850 0.87468 0.89651 0.92210 0.95574 0.96954 0.97127 1.01360 1.01816 1.04494 1.05833 1.07317 1.10277 1.12169 1.13166 1.13744 1.16224 1.18516 1.24440 1.24867 1.29568 1.30188 1.32154 1.38043 1.38886 1.39906 1.41649 1.48638 1.49494 1.50442 1.52471 1.53554 1.54506 1.61418 1.63098 1.64158 1.65530 1.65967 1.66788 1.70749 1.71310 1.75157 1.75713 1.77210 1.77950 1.79382 1.80456 1.83219 1.87274 1.89467 1.90820 1.92527 1.94036 1.97077 1.97633 2.03121 2.05370 2.07925 2.10167 2.11434 2.15464 2.16319 2.19563 2.22079 2.23582 2.24971 2.25270 2.27011 2.29444 2.35629 2.37703 2.44399 2.50056 2.52337 2.54346 2.55339 2.56469 2.58966 2.60370 2.62349 2.62672 2.64671 2.65858 2.68896 2.70184 2.72334 2.73404 2.75212 2.77141 2.78545 2.82747 2.86043 2.87429 2.91041 2.91575 2.94858 2.99406 3.03774 3.04422 3.07325 3.08376 3.10852 3.12829 3.20177 3.21556 3.24991 3.38630 3.50181 3.56693 3.66931 3.76200 3.82414 3.86551 3.87311 3.89096 3.93987 3.95366 4.03987 4.05501 4.18072 4.25844 4.68631 4.89808 5.08650 5.39980 14.87863 23.92193 24.01749 24.06619 24.10365 24.32941 35.62649 35.79571 26 27 28 29 30 31 32 33 34 35 O|O|O|O|O|V|V|V|V|V -0.41232 -0.40232 -0.37038 -0.36250 -0.30040 0.03490 0.05105 0.05872 0.06219 0.07135 -0.00365 -0.00015 0.00290 -0.00001 0.00009 -0.02008 -0.00760 0.00927 -0.00237 -0.00128 -0.00598 -0.00025 0.00473 -0.00003 0.00016 -0.03227 -0.01210 0.01502 -0.00378 -0.00228 -0.03036 -0.00374 0.02531 -0.00384 0.00038 0.01823 0.01582 0.00260 -0.00368 -0.00608 -0.01222 0.02021 -0.00571 0.02178 0.00505 0.00862 -0.01777 -0.00965 0.02088 0.00902 0.00246 0.04045 0.00625 0.04050 0.01282 -0.00226 0.00702 0.00689 0.03483 -0.00305 0.01952 0.00099 -0.01550 0.00104 -0.00077 0.08055 0.02660 -0.04146 0.01134 0.01019 -0.04994 -0.00561 0.03929 -0.00555 0.00080 0.03190 0.02848 0.00503 -0.00553 -0.01148 -0.01911 0.02912 -0.00717 0.03108 0.00649 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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 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 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0.00529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N B H H H H H H H C C H H H -0.392931 -0.014922 0.241120 -0.152470 0.035865 -0.002830 -0.139941 0.272880 -0.071370 0.179158 0.178688 0.226099 -0.057044 -0.057546 -0.090820 -0.736381 0.189559 0.200631 0.192256 -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 -0.412323 -0.402316 -0.370382 -0.362504 -0.300405 0.034895 0.051050 0.058722 0.062185 0.071346 1.364820 0.919800 1.425045 1.493387 1.247112 0.152411 0.127334 0.166392 0.252789 0.967529 3.299564083342D+02 5.9874 4.3894 -1.9478 7.6753 -60.4211 -57.5950 -53.4760 -13.1247 5.3901 0.5596 -3.2570 -0.4310 3.6880 -13.1247 5.3901 0.5596 191.1070 115.4766 -19.2998 83.9537 65.5105 -19.5526 60.4277 37.1042 -8.8814 -10.1053 -1179.8962 -758.6579 -216.8141 -354.5571 120.5947 -335.7837 136.9688 82.2039 138.1329 -398.0186 -243.9909 -158.6450 77.2213 55.1285 -97.7796 0 -331.426019 5.099E-9 2.351E-6 -2.4215145,-0.3204135,2.741928,-9.7578877,4.0073842,0.4160747 C01 [X(C5H11B1N2)] 2.3556323 1.7269283 -0.7663232 -0.000000213 -0.000000355 -0.000001285 -0.000000880 -0.000002159 -0.000000507 0.000000508 -0.000001130 -0.000002762 0.000000825 -0.000001296 -0.000000606 0.000001416 0.000001698 -0.000001429 -0.000001114 0.000001708 -0.000001094 -0.000000316 -0.000000488 -0.000001710 0.000000158 0.000000729 0.000000665 -0.000000108 -0.000000475 0.000000743 0.000000105 -0.000000527 -0.000002011 -0.000000404 0.000000878 -0.000000463 0.000000464 -0.000001413 -0.000000074 0.000000789 -0.000002189 -0.000000982 -0.000000184 0.000000028 -0.000002109 0.000001775 0.000007220 -0.000001261 -0.000003532 -0.000008015 0.000007416 0.000002359 0.000002101 0.000005494 0.000000810 0.000001169 -0.000001714 -0.000002456 0.000002517 0.000003689 98.87790000000001 AuxInfo=1/0/N:16,1,2,15,4,7,6,5;8/CRV:3.3,4.3,5.3,6.4,7.2;/rA:19nCC3HC3NN2B4H0HHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/rC:1.5867,-.0216,-.0555;-.3064,-1.5625,.6105;.3611,-2.3022,1.0208;-1.6641,-1.5055,.5204;.1888,-.4031,.0277;-1.9746,-.3109,-.111;-3.0258,-2.273,.8503;-3.2948,-.7075,.03;-3.9267,-1.3478,.3321;2.201,-.9078,.0941;1.8058,.3914,-1.0407;1.8346,.7176,.7093;-3.3738,-2.3205,2.0053;-3.2879,-3.251,.1931;-.8578,.3366,-.3963;-.7401,1.6566,-1.0699;-.2058,2.3758,-.4435;-.2041,1.5714,-2.0193;-1.7377,2.0441,-1.2707; Gaussian 16 GINC-IRENE3821 ZOUBRITL Me_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 0 0 0 98.87790000000001 AuxInfo=1/0/N:16,1,2,15,4,7,6,5;8/CRV:3.3,4.3,5.3,6.4,7.2;/rA:19nCC3HC3NN2B4H0HHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/rC:1.5867,-.0216,-.0555;-.3064,-1.5625,.6105;.3611,-2.3022,1.0208;-1.6641,-1.5055,.5204;.1888,-.4031,.0277;-1.9746,-.3109,-.111;-3.0258,-2.273,.8503;-3.2948,-.7075,.03;-3.9267,-1.3478,.3321;2.201,-.9078,.0941;1.8058,.3914,-1.0407;1.8346,.7176,.7093;-3.3738,-2.3205,2.0053;-3.2879,-3.251,.1931;-.8578,.3366,-.3963;-.7401,1.6566,-1.0699;-.2058,2.3758,-.4435;-.2041,1.5714,-2.0193;-1.7377,2.0441,-1.2707; Me_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 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 19 1.4514 1.0886 1.0905 1.0922 1.0775 1.3619 1.3888 1.3864 1.5975 1.3499 1.3221 1.3914 1.2072 1.2071 0.949 1.4866 1.0933 1.0936 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 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 15 15 15 17 17 18 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 16 16 16 16 16 16 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 17 18 19 18 19 19 108.7662 110.1759 110.877 108.6054 109.0651 109.3082 132.1793 120.798 107.0219 106.824 144.6863 108.4891 125.9337 125.7788 108.2296 109.3373 98.9464 117.5289 117.5077 101.2948 101.2682 115.2403 97.8212 108.5861 124.5773 126.8366 111.2973 111.2866 109.0913 108.0033 108.6183 108.4644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 5 5 5 6 6 6 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 15 15 15 15 15 15 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 16 16 16 16 16 16 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 17 18 19 17 18 19 19.0282 -164.0708 137.9647 -45.1343 -100.8931 76.0079 -179.884 -0.2096 -0.2149 179.4595 -2.6007 -179.954 177.6848 0.3315 0.0223 -179.7792 -179.7753 72.4283 -72.0172 -0.1039 -107.9003 107.6542 -177.6796 2.3522 -0.3211 179.7107 0.1868 -179.8459 0.1601 120.7288 -120.378 -58.1723 62.3516 -178.0091 121.8654 -117.6108 2.0286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.16682 0.00053 0.00102 0.00351 0.00535 0.00648 0.01254 0.01560 0.02764 0.04194 0.04232 0.04768 0.05626 0.05633 0.06022 0.06072 0.06128 0.06686 0.07567 0.07907 0.10481 0.12468 0.12964 0.13367 0.14350 0.15013 0.16187 0.16519 0.17860 0.18817 0.19530 0.21461 0.21897 0.22559 0.24804 0.30722 0.33002 0.33748 0.33920 0.34424 0.34719 0.35178 0.35287 0.36737 0.37942 0.38707 0.44241 0.45259 0.51610 0.58013 0.80710 R15 A23 A17 A11 A12 1 -0.78286 -0.28643 0.28564 -0.26927 0.23628 A20 A21 R12 A16 A24 Angle between quadratic step and forces= 81.75 degrees. 1 2 0.00018237 0.00000004 0.00000004 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 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 2.74273 2.05724 2.06078 2.06388 2.03609 2.57370 2.62453 2.61986 3.01890 2.55100 2.49839 2.62941 2.28121 2.28116 1.79334 2.80924 2.06595 2.06661 2.05774 1.89833 1.92293 1.93517 1.89552 1.90354 1.90779 2.30696 2.10832 1.86789 1.86443 2.52525 1.89349 2.19796 2.19525 1.88896 1.90830 1.72694 2.05127 2.05090 1.76793 1.76746 2.01132 1.70730 1.89519 2.17428 2.21372 1.94250 1.94232 1.90400 1.88501 1.89575 1.89306 0.33211 -2.86358 2.40794 -0.78774 -1.76092 1.32659 -3.13957 -0.00366 -0.00375 3.13216 -0.04539 -3.14079 3.10118 0.00579 0.00039 -3.13774 -3.13767 1.26411 -1.25694 -0.00181 -1.88322 1.87892 -3.10109 0.04105 -0.00560 3.13654 0.00326 -3.13890 0.00279 2.10711 -2.10099 -1.01530 1.08824 -3.10684 2.12695 -2.05270 0.03541 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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 -0.00000 -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 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00005 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00050 0.00050 0.00049 0.00056 0.00056 0.00055 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 -0.00003 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00005 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00050 0.00050 0.00049 0.00056 0.00056 0.00055 2.74273 2.05724 2.06078 2.06388 2.03609 2.57370 2.62454 2.61987 3.01890 2.55100 2.49839 2.62941 2.28121 2.28116 1.79334 2.80922 2.06596 2.06663 2.05774 1.89833 1.92293 1.93517 1.89552 1.90354 1.90779 2.30697 2.10832 1.86788 1.86443 2.52525 1.89349 2.19796 2.19525 1.88896 1.90829 1.72694 2.05127 2.05089 1.76793 1.76746 2.01132 1.70730 1.89519 2.17428 2.21371 1.94251 1.94231 1.90401 1.88502 1.89575 1.89306 0.33205 -2.86359 2.40789 -0.78775 -1.76096 1.32658 -3.13958 -0.00368 -0.00375 3.13215 -0.04534 -3.14077 3.10122 0.00579 0.00039 -3.13774 -3.13767 1.26411 -1.25693 -0.00182 -1.88322 1.87892 -3.10113 0.04106 -0.00561 3.13659 0.00326 -3.13895 0.00280 2.10712 -2.10099 -1.01480 1.08874 -3.10636 2.12751 -2.05214 0.03595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000834 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.062289e-09 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 4 4 5 6 7 7 7 8 15 16 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 19 1.4514 1.0886 1.0905 1.0922 1.0775 1.3619 1.3888 1.3864 1.5975 1.3499 1.3221 1.3914 1.2072 1.2071 0.949 1.4866 1.0933 1.0936 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 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 15 15 15 17 17 18 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 16 16 16 16 16 16 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 17 18 19 18 19 19 108.7662 110.1759 110.877 108.6054 109.0651 109.3082 132.1793 120.798 107.0219 106.824 144.6863 108.4891 125.9337 125.7788 108.2296 109.3373 98.9464 117.5289 117.5077 101.2948 101.2682 115.2403 97.8212 108.5861 124.5773 126.8366 111.2973 111.2866 109.0913 108.0033 108.6183 108.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 6 6 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 15 15 15 15 15 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 16 16 16 16 16 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 17 18 19 17 18 19.0282 -164.0708 137.9647 -45.1343 -100.8931 76.0079 -179.884 -0.2096 -0.2149 179.4595 -2.6007 -179.954 177.6848 0.3315 0.0223 -179.7792 -179.7753 72.4283 -72.0172 -0.1039 -107.9003 107.6542 -177.6796 2.3522 -0.3211 179.7107 0.1868 -179.8459 0.1601 120.7288 -120.378 -58.1723 62.3516 -178.0091 121.8654 -117.6108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.530079 0.000000 2.803799 1.077453 0.000000 3.619550 1.361943 2.233027 0.000000 1.451389 1.388844 2.149921 2.211610 0.000000 3.573416 2.206786 3.271260 1.386372 2.169777 0.000000 5.211922 2.820960 3.391293 1.597531 3.808770 2.424635 0.000000 4.930124 3.162056 4.109711 1.880513 3.496828 1.385646 1.787748 0.000000 5.683840 3.637359 4.446329 2.275857 4.233461 2.254358 1.391425 0.948997 0.000000 1.088644 2.642414 2.487682 3.934272 2.075645 4.223062 5.454883 5.499842 6.148122 0.000000 1.090519 3.317430 3.686782 4.251543 2.094652 3.955882 5.832627 5.326334 6.145807 1.769722 0.000000 1.092156 3.129222 3.374464 4.149539 2.104545 4.029934 5.708483 5.366781 6.131892 1.776143 1.780353 0.000000 5.842729 3.453841 3.862437 2.406664 4.503197 3.236450 1.207166 2.551412 2.012777 6.060273 6.592445 6.167355 0.000000 5.852558 3.451831 3.860126 2.406380 4.497269 3.234426 1.207140 2.548784 2.012378 5.969029 6.382455 6.500482 2.038922 0.000000 2.493966 2.219055 3.233689 2.209933 1.349933 1.322089 3.614456 2.685271 3.575734 3.338490 2.740979 2.935365 4.376969 4.373090 0.000000 3.042918 3.657079 4.610332 3.658081 2.511980 2.512870 4.934889 3.650317 4.598494 4.072025 2.843088 3.267473 5.675387 5.671948 1.486588 0.000000 3.018445 4.078124 4.934436 4.256811 2.846072 3.233850 5.589088 4.390074 5.320902 4.106553 2.888027 2.870826 6.171554 6.447178 2.141432 1.093255 0.000000 3.098573 4.092388 4.956429 4.248436 2.871162 3.212428 5.565647 4.352647 5.282890 4.049395 2.527785 3.511486 6.433607 6.136837 2.141566 1.093603 1.769242 0.000000 4.098251 4.312244 5.342857 3.976612 3.374384 2.635800 4.979516 3.418734 4.343494 5.107886 3.916746 4.294343 5.697266 5.708305 2.110586 1.088908 1.772304 1.770876 0.000000 3.7466081 1.6750392 1.1862375 1 -331.426018960 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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=1110360027. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.12D-14 1.67D-09 XBig12= 4.51D+01 2.28D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.12D-14 1.67D-09 XBig12= 4.81D+00 3.33D-01. 57 vectors produced by pass 2 Test12= 1.12D-14 1.67D-09 XBig12= 8.30D-02 4.65D-02. 57 vectors produced by pass 3 Test12= 1.12D-14 1.67D-09 XBig12= 7.02D-04 5.30D-03. 57 vectors produced by pass 4 Test12= 1.12D-14 1.67D-09 XBig12= 5.57D-06 3.21D-04. 57 vectors produced by pass 5 Test12= 1.12D-14 1.67D-09 XBig12= 3.21D-08 2.18D-05. 55 vectors produced by pass 6 Test12= 1.12D-14 1.67D-09 XBig12= 2.01D-10 1.51D-06. 12 vectors produced by pass 7 Test12= 1.12D-14 1.67D-09 XBig12= 1.14D-12 1.09D-07. 3 vectors produced by pass 8 Test12= 1.12D-14 1.67D-09 XBig12= 6.19D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 412 with 60 vectors. Isotropic polarizability for W= 0.000000 104.17 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 -0.412323 -0.402316 -0.370382 -0.362504 -0.300405 0.034895 0.051050 0.058722 0.062185 0.071346 1.364820 0.919800 1.425045 1.493386 1.247112 0.152411 0.127334 0.166392 0.252790 0.967530 3.299564087179D+02 PT16289.100S 2021-03-13T20:21:37.000 -10.30319 -10.28548 -6.80380 -1.14234 -1.00818 -0.89348 -0.84184 -0.79996 -0.72321 -0.68261 -0.62568 -0.58516 -0.58343 -0.55080 -0.52489 -0.52341 -0.50757 -0.49314 -0.48920 -0.46046 -0.41232 -0.40232 -0.37038 -0.36250 -0.30040 0.03490 0.05105 0.05872 0.06219 0.07135 0.07459 0.07830 0.08508 0.08754 0.09437 0.10179 0.10837 0.11428 0.11666 0.11882 0.12809 0.13694 0.13980 0.15187 0.15590 0.15923 0.16446 0.17094 0.17437 0.18039 0.18512 0.18620 0.19485 0.20201 0.20616 0.20868 0.21105 0.21607 0.23022 0.23121 0.23825 0.24221 0.25224 0.26212 0.26839 0.27113 0.28053 0.28684 0.29520 0.30796 0.31546 0.31866 0.33007 0.33564 0.34159 0.34601 0.35847 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0.00058 0.00131 0.00070 -0.00045 0.00209 0.00004 -0.00195 0.00081 0.00173 -0.00265 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 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.18073 0.22862 0.22977 0.73705 0.45487 0.54082 0.54377 0.48518 0.14779 0.33775 0.33832 0.11696 -0.01125 0.00438 0.00831 0.01156 0.01054 0.01036 0.01397 0.01414 1.10436 0.88466 0.23897 0.20011 0.20171 0.74618 0.52358 0.47209 0.49184 0.45387 0.18965 0.17871 0.34603 -0.16309 0.04511 0.00362 0.02374 0.00757 0.01443 0.01121 0.01734 0.02324 0.27047 0.48552 0.03450 -0.05775 0.00764 0.01002 0.00848 1.10456 0.88451 0.24711 0.20121 0.17697 0.76168 0.54365 0.48522 0.44658 0.50486 0.18369 0.18620 0.29583 0.11926 0.02431 -0.05886 -0.03325 0.00974 0.01475 0.01291 0.02375 0.01778 1.09530 0.89606 0.25103 0.26256 0.28457 0.85342 0.58063 0.60347 0.64353 0.62400 0.31097 0.36381 0.50228 -0.20914 0.01070 -0.08987 -0.05916 0.00597 0.00701 0.00539 0.00990 0.01171 1.09553 0.89576 0.28071 0.24805 0.24820 0.87899 0.62863 0.57094 0.57180 0.74221 0.38941 0.32214 0.46887 -0.25926 0.00108 -0.09299 -0.02180 0.00489 0.00585 0.00513 0.00857 0.01011 1.13228 0.85460 0.13951 0.15097 0.18387 0.62406 0.32666 0.35628 0.40340 0.40428 0.10379 0.16845 0.27201 -0.08456 0.00692 -0.00086 0.02547 0.01375 0.01332 0.01471 0.00965 0.02136 0.18711 0.41814 0.11485 -0.04809 0.02848 0.01965 0.00697 0.25769 0.58414 0.14414 0.06804 0.00848 0.00552 0.00335 0.27124 0.47873 0.04342 0.00533 0.00648 0.01028 0.00536 0.27156 0.47918 0.04772 0.00081 0.00374 0.00627 0.01203 0.27147 0.47782 0.01894 -0.01590 0.00357 0.00889 0.00910 0.26060 0.54712 0.20694 0.02913 0.00244 0.00227 0.00854 0.26061 0.54690 0.20706 0.02972 0.00221 0.00684 0.00420 1.10445 0.88487 0.21288 0.22202 0.19518 0.76222 0.48285 0.51600 0.48185 0.37820 0.09885 0.11618 0.24796 -0.03713 0.13600 0.12243 0.04306 0.01224 0.02835 0.01490 0.02975 0.03770 1.10420 0.88503 0.22586 0.20795 0.21716 0.72902 0.53248 0.50857 0.52171 0.50704 0.36819 0.24098 0.31384 0.35229 -0.00386 0.00868 -0.02636 0.00788 0.00783 0.01099 0.00995 0.00696 0.26851 0.47983 0.03762 0.00152 0.00701 0.00863 0.00733 0.26845 0.47733 0.03396 -0.00338 0.00705 0.00464 0.01132 0.26902 0.47398 0.03456 0.00712 0.01196 0.00582 0.00529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N B H H H H H H H C C H H H -0.392931 -0.014923 0.241120 -0.152470 0.035865 -0.002830 -0.139941 0.272880 -0.071370 0.179158 0.178688 0.226099 -0.057044 -0.057546 -0.090820 -0.736381 0.189559 0.200631 0.192256 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 C 0.191014 0.226198 -0.152470 0.035865 0.270050 -0.325901 -0.090820 -0.153936 0.00000 120.183 15.488 110.484 -5.075 -18.942 81.850 107.957 6.398 101.923 -1.302 -14.782 80.367 -1143.7131 -13.9510 -2.9306 -0.0010 -0.0009 -0.0009 15.1117 86.2433 118.6719 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 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|A|A|A -1143.7130 86.0528 118.6548 144.6197 199.9337 257.1852 275.8932 280.9451 314.6265 531.2687 616.2764 627.0210 661.8992 678.8791 759.5752 816.8628 888.0660 954.9409 963.1232 1024.7387 1035.3182 1064.8368 1074.4576 1104.1862 1149.7434 1164.4682 1192.1597 1202.1738 1262.5912 1291.0359 1392.9255 1416.9710 1459.8865 1472.7187 1480.2908 1494.3711 1507.5081 1548.3918 1560.3529 1629.8341 1799.6345 2026.5009 2483.2235 2529.9593 3052.0138 3062.3514 3115.2706 3139.9829 3165.6847 3170.2082 3282.1900 1.0840 1.0517 1.0978 2.2751 1.7618 1.4597 2.7146 2.9835 2.7478 2.8491 4.2689 3.0159 4.1108 4.0046 1.2944 3.1508 1.8461 1.3750 1.0431 6.0840 1.6306 1.4914 1.7054 1.0388 1.3265 1.1631 1.7726 1.3570 1.8423 4.4085 4.5368 1.2682 1.4163 1.1394 1.0439 1.0415 1.1799 2.7416 4.4155 5.6865 1.0762 1.0651 1.0554 1.1197 1.0387 1.0354 1.1016 1.1041 1.1004 1.1043 1.0996 0.8354 0.0046 0.0091 0.0280 0.0415 0.0569 0.1217 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