Gaussian 16 GINC-IRENE3553 ZOUBRITL MeQHBH2 TS1 ES64L-G16RevC.01 2-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 88.8632 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s8;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;.4055,-2.3721,1.0763;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177;-3.3828,-2.2678,2.0265;-3.3305,-3.1749,.2714; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBH2_TS1.log nprocshared=64 mem=30GB chk=MeQHBH2_TS1.chk # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solv 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=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 MeQHBH2 TS1 Add virtual bond connecting atoms H10 and H9 Dist= 1.87D+00. Add virtual bond connecting atoms H9 and N7 Dist= 2.50D+00. Add virtual bond connecting atoms H10 and B8 Dist= 2.76D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 5 11 12 13 3 4 5 7 8 6 7 9 10 14 15 10 1.4555 1.0891 1.0872 1.0896 1.0767 1.3718 1.3573 1.3524 1.6074 1.3232 1.298 1.3221 1.4619 1.18 1.18 0.987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 15 14 15 15 10 9 109.415 107.6343 109.6994 109.9153 110.191 109.9434 132.8302 121.8331 105.3366 104.7673 147.2045 108.0281 127.9854 120.1592 111.8495 104.7117 113.3349 93.3931 153.2717 95.5202 117.2772 117.2715 104.6139 104.6216 113.7409 140.0418 103.0167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 15 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 9 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 15 10 14 15 7 7 4 9 10 10 9 9 9 8 54.411 -126.5557 173.8181 -7.1487 -66.5799 112.4534 -179.9494 -0.1227 -0.0184 179.8082 -0.9282 179.9723 179.1314 0.0319 -0.0003 179.8837 -179.9016 -0.0175 -179.8351 70.5908 -70.2535 -0.0113 -109.5855 109.5702 -179.2108 -0.0317 0.0193 -179.7233 0.0844 179.8476 0.0449 120.1127 -120.0189 -0.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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) -0.04991 0.00020 0.00238 0.00348 0.00910 0.01008 0.01538 0.02052 0.03748 0.04429 0.04579 0.05453 0.06017 0.06041 0.06362 0.06527 0.07286 0.10277 0.12186 0.12847 0.13549 0.14980 0.18009 0.19832 0.20519 0.23748 0.25205 0.25456 0.26069 0.32885 0.34716 0.35036 0.35804 0.37142 0.38065 0.39959 0.47255 0.51044 0.58439 2.306904667e-12 0.00000000e+00 Linear search 1 2 0.00014251 0.00000002 0.00000002 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 2.74731 2.05888 2.05470 2.05956 2.03472 2.59502 2.57171 2.57094 3.02022 2.49534 2.45945 2.54622 2.61104 2.27649 2.27650 1.84901 1.91227 1.87953 1.91633 1.91717 1.92086 1.91724 2.32006 2.12062 1.84250 1.82159 2.57745 1.88415 2.23145 2.09776 1.95390 1.82750 1.97929 1.55013 2.75376 1.71506 2.03698 2.03711 1.78583 1.78560 2.02430 2.52043 1.75501 0.97697 -2.17887 3.06159 -0.09424 -1.13456 1.99279 -3.14093 -0.00179 -0.00044 3.13870 -0.01358 3.14129 3.12896 0.00064 0.00012 3.13987 -3.14009 -0.00034 -3.13927 1.25322 -1.24880 -0.00018 -1.89087 1.89030 -3.13002 -0.00056 0.00026 -3.13646 0.00172 3.13884 0.00080 2.09130 -2.08979 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00037 0.00044 0.00038 0.00044 0.00037 0.00043 -0.00000 0.00001 0.00000 0.00002 0.00006 0.00000 0.00005 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00000 -0.00003 -0.00000 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 0.00002 -0.00003 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00037 0.00044 0.00038 0.00044 0.00037 0.00043 -0.00000 0.00001 0.00000 0.00002 0.00006 0.00000 0.00005 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00000 -0.00003 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 2.74731 2.05888 2.05470 2.05956 2.03472 2.59502 2.57171 2.57094 3.02022 2.49535 2.45945 2.54624 2.61101 2.27650 2.27651 1.84899 1.91228 1.87953 1.91633 1.91717 1.92086 1.91724 2.32006 2.12062 1.84250 1.82159 2.57745 1.88415 2.23145 2.09776 1.95390 1.82750 1.97929 1.55013 2.75376 1.71506 2.03697 2.03711 1.78583 1.78561 2.02430 2.52041 1.75503 0.97735 -2.17843 3.06197 -0.09380 -1.13419 1.99322 -3.14093 -0.00178 -0.00044 3.13872 -0.01352 3.14129 3.12901 0.00064 0.00012 3.13988 -3.14010 -0.00034 -3.13930 1.25319 -1.24881 -0.00018 -1.89088 1.89031 -3.13007 -0.00056 0.00026 -3.13650 0.00171 3.13887 0.00080 2.09130 -2.08979 -0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000628 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.083218e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 5 11 12 13 3 4 5 7 8 6 7 9 10 14 15 10 1.4538 1.0895 1.0873 1.0899 1.0767 1.3732 1.3609 1.3605 1.5982 1.3205 1.3015 1.3474 1.3817 1.2047 1.2047 0.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 15 14 15 15 10 9 109.5649 107.6891 109.7978 109.8455 110.0569 109.85 132.9296 121.5028 105.5676 104.3694 147.6767 107.9538 127.8528 120.1927 111.9502 104.7079 113.4049 88.8161 157.7787 98.2657 116.7101 116.718 102.3203 102.3075 115.9839 144.4099 100.5544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 15 10 14 15 7 7 4 9 10 10 9 9 9 55.9763 -124.8399 175.4164 -5.3998 -65.0055 114.1782 -179.9619 -0.1025 -0.0251 179.8343 -0.7782 179.9824 179.276 0.0367 0.0068 179.9013 -179.9142 -0.0196 -179.8672 71.8041 -71.5507 -0.0103 -108.3391 108.3061 -179.3372 -0.032 0.015 -179.7062 0.0983 179.8423 0.0456 119.8229 -119.7364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 8 5 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 1 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 88.8632 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s8;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;.4055,-2.3721,1.0763;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177;-3.3828,-2.2678,2.0265;-3.3305,-3.1749,.2714; 0.000000 2.528347 0.000000 2.830622 1.076732 0.000000 3.597875 1.371849 2.247151 0.000000 1.455548 1.357263 2.131465 2.170039 0.000000 2.409310 2.220326 3.230661 2.214593 1.323213 0.000000 3.464609 2.157974 3.224061 1.352428 2.075556 1.297964 0.000000 5.204880 2.858827 3.455973 1.607385 3.774819 3.603947 2.399647 0.000000 4.786064 3.189431 4.170837 1.946426 3.381813 2.549089 1.322067 1.939400 0.000000 5.564496 3.639885 4.489757 2.274383 4.119854 3.459314 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0.05528 -0.08103 0.08761 0.06449 -0.02987 -0.03060 -0.36752 0.04509 -0.01447 0.03511 0.00149 -0.01953 0.02584 0.09048 -0.12342 -0.31727 1.74431 2.07520 0.00434 -0.00349 0.00262 -0.00323 0.00321 0.00014 -0.00067 -0.00315 -0.00148 0.00095 0.01099 0.00378 0.00633 0.00094 0.00625 -0.00141 0.00187 0.00591 0.00480 0.00124 0.00383 0.00637 0.00177 -0.00728 0.00077 -0.00164 0.00081 -0.00032 0.00119 0.00056 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 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 8 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 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 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 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 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|8 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.17784 0.22941 0.23226 0.74067 0.45002 0.54467 0.55080 0.48878 0.13117 0.32591 0.33889 0.12044 -0.00314 -0.00192 0.01406 0.00966 0.01254 0.00895 0.01468 0.01161 1.10436 0.88465 0.23960 0.20640 0.19698 0.75163 0.53102 0.47814 0.48462 0.49230 0.19357 0.17007 0.31609 0.07711 -0.02777 0.03512 0.02905 0.00797 0.01370 0.01159 0.01746 0.02315 0.26858 0.48228 0.01915 -0.05048 0.00790 0.01033 0.00788 1.10456 0.88451 0.24789 0.20564 0.17380 0.77020 0.54929 0.48749 0.44073 0.49021 0.17426 0.17513 0.27788 0.26028 -0.19073 -0.00674 -0.01541 0.00999 0.01366 0.01361 0.02527 0.01544 1.09540 0.89599 0.25186 0.25885 0.27642 0.87291 0.58647 0.59698 0.62947 0.59765 0.28517 0.32650 0.46699 -0.25306 -0.05174 -0.07589 -0.04709 0.00773 0.00934 0.00736 0.01433 0.01523 1.09590 0.89544 0.20822 0.28295 0.24511 0.93094 0.50483 0.63357 0.56350 0.81516 0.10631 0.31833 0.37967 0.03620 0.14240 0.06214 0.01828 0.00714 0.01422 0.00775 0.00910 0.02162 1.09561 0.89571 0.27025 0.25072 0.24814 0.89867 0.61931 0.57621 0.57444 0.70918 0.31443 0.29508 0.43822 -0.41893 0.25878 -0.02761 -0.00923 0.00674 0.00780 0.00659 0.01414 0.01270 1.13229 0.85460 0.13693 0.14752 0.19067 0.62188 0.32323 0.34688 0.40419 0.38730 0.09579 0.16375 0.26201 -0.00516 0.00420 0.00099 0.03049 0.01357 0.01078 0.01356 0.01255 0.01730 0.18745 0.42663 0.01576 -0.01190 0.03404 0.01542 0.00613 0.25114 0.59719 0.22135 0.02552 0.00720 0.00450 0.00259 0.27073 0.47626 0.03481 -0.00458 0.00593 0.00897 0.00716 0.26961 0.46838 0.02259 0.00494 0.00300 0.01129 0.00784 0.27075 0.47543 0.02575 -0.00743 0.00483 0.00537 0.01178 0.26631 0.55202 0.19473 0.02253 0.00264 0.00249 0.00909 0.26630 0.55205 0.19444 0.02291 0.00248 0.00737 0.00438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H H H -0.386591 -0.236797 0.254360 -0.106958 0.233149 -0.298767 -0.036942 -0.165312 0.326475 -0.109483 0.200718 0.212358 0.213518 -0.049806 -0.049919 -0.00000 6.3931 1.0219 -0.3255 6.4825 -51.8559 -50.1373 -46.5044 -10.8261 4.4125 1.7767 -2.3567 -0.6381 2.9948 -10.8261 4.4125 1.7767 174.4522 140.1993 -44.0820 75.6272 76.3173 -29.0666 53.3601 45.4518 -15.5586 -11.1946 -1138.5006 -578.3432 -155.6905 -368.7079 145.4369 -329.6789 95.9078 108.4501 102.4725 -351.8759 -217.9742 -119.3133 66.3591 54.7698 -99.8035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.8632 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s8;/rC:1.6078,-.0743,-.0605;-.2581,-1.6151,.6732;.4032,-2.3596,1.0828;-1.6255,-1.5259,.5843;.2204,-.4807,.0934;-.7521,.2981,-.3439;-1.8463,-.3394,-.0437;-3.0451,-2.1943,.888;-3.1705,-.5754,.0363;-3.8484,-1.209,.3467;2.1595,-.852,-.5877;1.6203,.8451,-.6408;2.0521,.1004,.9193;-3.4002,-2.2118,2.0391;-3.342,-3.1583,.2294; 0.000000 2.528585 0.000000 2.825039 1.076725 0.000000 3.602352 1.373228 2.249272 0.000000 1.453815 1.360892 2.131367 2.177353 0.000000 2.405857 2.222421 3.230172 2.225191 1.320479 0.000000 3.464296 2.159620 3.226555 1.360482 2.076102 1.301485 0.000000 5.200339 2.854714 3.457795 1.598231 3.772487 3.603837 2.397030 0.000000 4.805432 3.157336 4.129127 1.894902 3.392705 2.599254 1.347402 1.833505 0.000000 5.587810 3.628007 4.465684 2.257962 4.141286 3.512200 2.217444 1.381705 0.978452 0.000000 1.089511 2.831342 2.854458 4.019138 2.088411 3.139963 4.074892 5.573793 5.373450 6.090589 0.000000 1.087302 3.362661 3.836986 4.202106 2.063110 2.452686 3.711741 5.774195 5.042606 5.924653 1.781457 0.000000 1.089875 2.887951 2.966012 4.035053 2.091587 3.081935 4.039600 5.589999 5.339609 6.071121 1.785869 1.781804 0.000000 5.835817 3.477733 3.924543 2.395070 4.459962 4.357830 3.202866 1.204669 2.596430 2.017589 6.297494 6.460002 6.027233 0.000000 5.839084 3.476903 3.923338 2.395171 4.458532 4.356907 3.202714 1.204671 2.595714 2.017411 6.020985 6.434928 6.339611 2.043057 0.000000 8.1469427 1.9454221 1.6074996 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=562363713. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 9.97D-15 2.08D-09 XBig12= 9.03D-02 7.63D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.97D-15 2.08D-09 XBig12= 1.16D-02 2.77D-02. 42 vectors produced by pass 2 Test12= 9.97D-15 2.08D-09 XBig12= 3.26D-04 3.65D-03. 42 vectors produced by pass 3 Test12= 9.97D-15 2.08D-09 XBig12= 4.04D-06 4.96D-04. 42 vectors produced by pass 4 Test12= 9.97D-15 2.08D-09 XBig12= 3.78D-08 2.98D-05. 42 vectors produced by pass 5 Test12= 9.97D-15 2.08D-09 XBig12= 2.70D-10 2.51D-06. 40 vectors produced by pass 6 Test12= 9.97D-15 2.08D-09 XBig12= 1.64D-12 1.64D-07. 13 vectors produced by pass 7 Test12= 9.97D-15 2.08D-09 XBig12= 8.50D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 305 with 42 vectors. 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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 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 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|8 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88495 0.17804 0.22959 0.23209 0.74050 0.45029 0.54496 0.55056 0.48856 0.13061 0.32800 0.33809 0.12114 -0.00315 -0.00065 0.01280 0.00966 0.01283 0.00875 0.01500 0.01136 1.10437 0.88466 0.23934 0.20563 0.19684 0.75184 0.53067 0.47766 0.48427 0.49241 0.19359 0.17197 0.31650 0.08309 -0.02098 0.03560 0.02979 0.00789 0.01384 0.01146 0.01724 0.02313 0.26874 0.48239 0.02002 -0.05066 0.00790 0.01027 0.00791 1.10458 0.88448 0.24796 0.20404 0.17370 0.77097 0.54904 0.48615 0.44099 0.49176 0.17766 0.17549 0.27888 0.23411 -0.16850 -0.00693 -0.01677 0.00998 0.01371 0.01351 0.02549 0.01554 1.09540 0.89600 0.25212 0.25886 0.27642 0.87279 0.58674 0.59717 0.62955 0.59692 0.28441 0.32775 0.46612 -0.25798 -0.05621 -0.07597 -0.04617 0.00779 0.00939 0.00730 0.01432 0.01515 1.09591 0.89543 0.20834 0.28229 0.24482 0.93177 0.50536 0.63241 0.56290 0.81531 0.10970 0.31967 0.37906 0.04318 0.15630 0.06083 0.01767 0.00717 0.01426 0.00775 0.00916 0.02157 1.09563 0.89571 0.27062 0.24950 0.24673 0.89833 0.61981 0.57436 0.57122 0.71907 0.32581 0.29246 0.43677 -0.41884 0.25533 -0.03462 -0.01060 0.00663 0.00778 0.00651 0.01361 0.01251 1.13224 0.85464 0.14339 0.14798 0.18513 0.62134 0.33584 0.35325 0.40691 0.38812 0.09792 0.16461 0.26793 -0.01246 0.00570 0.00049 0.03269 0.01372 0.01191 0.01498 0.01205 0.01862 0.18542 0.42486 0.02006 -0.01557 0.03164 0.01737 0.00678 0.25604 0.58659 0.17195 0.03214 0.00830 0.00512 0.00329 0.27068 0.47631 0.03406 -0.00500 0.00584 0.00890 0.00730 0.26959 0.46841 0.02251 0.00521 0.00299 0.01148 0.00765 0.27070 0.47568 0.02728 -0.00725 0.00488 0.00530 0.01180 0.26036 0.54705 0.20201 0.02225 0.00256 0.00225 0.00863 0.26035 0.54706 0.20177 0.02240 0.00238 0.00683 0.00423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H H H -0.388326 -0.250789 0.253430 -0.105826 0.242127 -0.320855 -0.034331 -0.197018 0.329444 -0.063422 0.201905 0.212157 0.211615 -0.045098 -0.045013 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.422381 -0.409789 -0.392693 -0.387155 -0.342077 0.034234 0.036678 0.057471 0.062578 0.069590 1.024756 1.697434 1.510359 1.421789 1.271224 1.700440 0.145416 0.188067 0.141672 0.458619 3.068833716098D+02 6.0924 0.9498 -0.2891 6.1728 -50.2112 -50.3630 -46.6272 -10.3386 4.2913 1.8892 -1.1440 -1.2958 2.4399 -10.3386 4.2913 1.8892 165.8366 140.3597 -43.6747 75.6100 74.0583 -28.4869 53.4241 45.2570 -15.7437 -11.4750 -1099.8103 -576.6561 -156.5983 -359.5045 143.6150 -330.8075 96.0027 108.4304 101.6949 -351.4618 -218.4680 -119.0528 67.0102 55.6183 -100.1714 0 -308.1117944 4.162E-9 1.243E-6 -0.8505663,-0.9634325,1.8139988,-7.6864656,3.1904526,1.4045989 C01 [X(C3H8B1N3)] 2.3969439 0.3736684 -0.1137377 -0.000000357 0.000001107 -0.000000024 0.000000432 0.000000542 0.000000584 0.000000532 0.000001080 0.000001008 0.000001213 -0.000000549 0.000000113 0.000000033 0.000000316 0.000000123 -0.000000476 -0.000000210 -0.000000866 -0.000000756 -0.000000151 -0.000000780 -0.000001541 0.000002341 -0.000001638 -0.000001698 -0.000001095 -0.000000991 0.000003375 -0.000002759 0.000000292 0.000000072 0.000001187 0.000000505 -0.000000798 0.000000863 -0.000000378 -0.000000696 0.000001771 0.000000055 -0.000000176 -0.000000913 0.000002271 0.000000842 -0.000003529 -0.000000275 88.8632 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s8;/rC:1.6078,-.0743,-.0605;-.2581,-1.6151,.6732;.4032,-2.3596,1.0828;-1.6255,-1.5259,.5843;.2204,-.4807,.0934;-.7521,.2981,-.3439;-1.8463,-.3394,-.0437;-3.0451,-2.1943,.888;-3.1705,-.5754,.0363;-3.8484,-1.209,.3467;2.1595,-.852,-.5877;1.6203,.8451,-.6408;2.0521,.1004,.9193;-3.4002,-2.2118,2.0391;-3.342,-3.1583,.2294; Gaussian 16 GINC-IRENE3553 ZOUBRITL MeQHBH2 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 88.8632 AuxInfo=1/0/N:1,2,4,8,7,6,5/CRV:2.3,3.3,4.4,6.2/rA:15nCC3HC3NN2NB4HHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s8;/rC:1.6078,-.0743,-.0605;-.2581,-1.6151,.6732;.4032,-2.3596,1.0828;-1.6255,-1.5259,.5843;.2204,-.4807,.0934;-.7521,.2981,-.3439;-1.8463,-.3394,-.0437;-3.0451,-2.1943,.888;-3.1705,-.5754,.0363;-3.8484,-1.209,.3467;2.1595,-.852,-.5877;1.6203,.8451,-.6408;2.0521,.1004,.9193;-3.4002,-2.2118,2.0391;-3.342,-3.1583,.2294; MeQHBH2 TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 5 11 12 13 3 4 5 7 8 6 7 9 10 14 15 10 1.4538 1.0895 1.0873 1.0899 1.0767 1.3732 1.3609 1.3605 1.5982 1.3205 1.3015 1.3474 1.3817 1.2047 1.2047 0.9785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 15 14 15 15 10 9 109.5649 107.6891 109.7978 109.8455 110.0569 109.85 132.9296 121.5028 105.5676 104.3694 147.6767 107.9538 127.8528 120.1927 111.9502 104.7079 113.4049 88.8161 157.7787 98.2657 116.7101 116.718 102.3203 102.3075 115.9839 144.4099 100.5544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 15 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 9 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 15 10 14 15 7 7 4 9 10 10 9 9 9 8 55.9763 -124.8399 175.4164 -5.3998 -65.0055 114.1782 -179.9619 -0.1025 -0.0251 179.8343 -0.7782 179.9824 179.276 0.0367 0.0068 179.9013 -179.9142 -0.0196 -179.8672 71.8041 -71.5507 -0.0103 -108.3391 108.3061 -179.3372 -0.032 0.015 -179.7062 0.0983 179.8423 0.0456 119.8229 -119.7364 -0.1098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04435 0.00016 0.00209 0.00323 0.00829 0.00991 0.01484 0.01982 0.03746 0.04667 0.04919 0.05434 0.06025 0.06038 0.06411 0.06541 0.07800 0.10280 0.11550 0.13031 0.13544 0.15027 0.18015 0.19864 0.20910 0.22245 0.22669 0.23740 0.25643 0.32577 0.34638 0.34932 0.35751 0.37009 0.38071 0.39909 0.46894 0.50140 0.57960 R12 R16 A19 A26 A18 1 0.69937 -0.52345 0.24484 0.19922 -0.19111 R13 A27 A23 A24 A11 Angle between quadratic step and forces= 85.52 degrees. 1 2 0.00019293 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 2.74731 2.05888 2.05470 2.05956 2.03472 2.59502 2.57171 2.57094 3.02022 2.49534 2.45945 2.54622 2.61104 2.27649 2.27650 1.84901 1.91227 1.87953 1.91633 1.91717 1.92086 1.91724 2.32006 2.12062 1.84250 1.82159 2.57745 1.88415 2.23145 2.09776 1.95390 1.82750 1.97929 1.55013 2.75376 1.71506 2.03698 2.03711 1.78583 1.78560 2.02430 2.52043 1.75501 0.97697 -2.17887 3.06159 -0.09424 -1.13456 1.99279 -3.14093 -0.00179 -0.00044 3.13870 -0.01358 3.14129 3.12896 0.00064 0.00012 3.13987 -3.14009 -0.00034 -3.13927 1.25322 -1.24880 -0.00018 -1.89087 1.89030 -3.13002 -0.00056 0.00026 -3.13646 0.00172 3.13884 0.00080 2.09130 -2.08979 -0.00192 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00051 0.00059 0.00052 0.00060 0.00050 0.00058 -0.00001 0.00002 0.00000 0.00003 0.00008 0.00000 0.00007 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00006 0.00000 -0.00000 -0.00005 -0.00001 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 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00051 0.00059 0.00052 0.00060 0.00050 0.00058 -0.00001 0.00002 0.00000 0.00003 0.00008 0.00000 0.00007 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00006 0.00000 -0.00000 -0.00005 -0.00001 0.00004 0.00000 -0.00000 -0.00000 0.00000 2.74731 2.05888 2.05470 2.05956 2.03472 2.59502 2.57171 2.57094 3.02022 2.49535 2.45945 2.54624 2.61101 2.27650 2.27651 1.84899 1.91228 1.87952 1.91632 1.91717 1.92086 1.91724 2.32006 2.12062 1.84250 1.82159 2.57745 1.88415 2.23145 2.09776 1.95390 1.82750 1.97929 1.55013 2.75376 1.71506 2.03697 2.03711 1.78583 1.78561 2.02430 2.52041 1.75503 0.97748 -2.17828 3.06211 -0.09365 -1.13406 1.99337 -3.14093 -0.00177 -0.00044 3.13873 -0.01351 3.14129 3.12903 0.00064 0.00012 3.13989 -3.14011 -0.00034 -3.13930 1.25318 -1.24882 -0.00018 -1.89088 1.89030 -3.13009 -0.00056 0.00026 -3.13651 0.00171 3.13888 0.00080 2.09130 -2.08980 -0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000850 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.395010e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 5 11 12 13 3 4 5 7 8 6 7 9 10 14 15 10 1.4538 1.0895 1.0873 1.0899 1.0767 1.3732 1.3609 1.3605 1.5982 1.3205 1.3015 1.3474 1.3817 1.2047 1.2047 0.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 15 14 15 15 10 9 109.5649 107.6891 109.7978 109.8455 110.0569 109.85 132.9296 121.5028 105.5676 104.3694 147.6767 107.9538 127.8528 120.1927 111.9502 104.7079 113.4049 88.8161 157.7787 98.2657 116.7101 116.718 102.3203 102.3075 115.9839 144.4099 100.5544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 15 10 14 15 7 7 4 9 10 10 9 9 9 55.9763 -124.8399 175.4164 -5.3998 -65.0055 114.1782 -179.9619 -0.1025 -0.0251 179.8343 -0.7782 179.9824 179.276 0.0367 0.0068 179.9013 -179.9142 -0.0196 -179.8672 71.8041 -71.5507 -0.0103 -108.3391 108.3061 -179.3372 -0.032 0.015 -179.7062 0.0983 179.8423 0.0456 119.8229 -119.7364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.528585 0.000000 2.825039 1.076725 0.000000 3.602352 1.373228 2.249272 0.000000 1.453815 1.360892 2.131367 2.177353 0.000000 2.405857 2.222421 3.230172 2.225191 1.320479 0.000000 3.464296 2.159620 3.226555 1.360482 2.076102 1.301485 0.000000 5.200339 2.854714 3.457795 1.598231 3.772487 3.603837 2.397030 0.000000 4.805432 3.157336 4.129127 1.894902 3.392705 2.599254 1.347402 1.833505 0.000000 5.587810 3.628007 4.465684 2.257962 4.141286 3.512200 2.217444 1.381705 0.978452 0.000000 1.089511 2.831342 2.854458 4.019138 2.088411 3.139963 4.074892 5.573793 5.373450 6.090589 0.000000 1.087302 3.362661 3.836986 4.202106 2.063110 2.452686 3.711741 5.774195 5.042606 5.924653 1.781457 0.000000 1.089875 2.887951 2.966012 4.035053 2.091587 3.081935 4.039600 5.589999 5.339609 6.071121 1.785869 1.781804 0.000000 5.835817 3.477733 3.924543 2.395070 4.459962 4.357830 3.202866 1.204669 2.596430 2.017589 6.297494 6.460002 6.027233 0.000000 5.839084 3.476903 3.923338 2.395171 4.458532 4.356907 3.202714 1.204671 2.595714 2.017411 6.020985 6.434928 6.339611 2.043057 0.000000 8.1469427 1.9454221 1.6074996 1 -308.111794438 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=562363713. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.97D-15 2.08D-09 XBig12= 3.95D+01 2.40D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.97D-15 2.08D-09 XBig12= 7.04D+00 5.36D-01. 45 vectors produced by pass 2 Test12= 9.97D-15 2.08D-09 XBig12= 1.20D-01 4.20D-02. 45 vectors produced by pass 3 Test12= 9.97D-15 2.08D-09 XBig12= 9.19D-04 4.01D-03. 45 vectors produced by pass 4 Test12= 9.97D-15 2.08D-09 XBig12= 7.12D-06 3.21D-04. 45 vectors produced by pass 5 Test12= 9.97D-15 2.08D-09 XBig12= 3.83D-08 2.95D-05. 40 vectors produced by pass 6 Test12= 9.97D-15 2.08D-09 XBig12= 2.42D-10 2.13D-06. 11 vectors produced by pass 7 Test12= 9.97D-15 2.08D-09 XBig12= 1.42D-12 1.39D-07. 3 vectors produced by pass 8 Test12= 9.97D-15 2.08D-09 XBig12= 8.62D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 324 with 48 vectors. Isotropic polarizability for W= 0.000000 85.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.422381 -0.409789 -0.392693 -0.387155 -0.342077 0.034234 0.036678 0.057471 0.062578 0.069590 1.024756 1.697434 1.510359 1.421789 1.271224 1.700440 0.145416 0.188067 0.141672 0.458619 3.068833722108D+02 PT9644.900S Tue Mar 2 13:44:22 2021 -10.31121 -6.81375 -1.24276 -1.04907 -0.93779 -0.86693 -0.76204 -0.71652 -0.66126 -0.61184 -0.60156 -0.56976 -0.53023 -0.52667 -0.49940 -0.45556 -0.42238 -0.40979 -0.39269 -0.38715 -0.34208 0.03423 0.03668 0.05747 0.06258 0.06959 0.07809 0.08460 0.08756 0.09235 0.09572 0.09986 0.11419 0.12442 0.12848 0.13236 0.14866 0.14977 0.15659 0.15830 0.16980 0.17533 0.18448 0.19457 0.19820 0.21323 0.21528 0.22802 0.23402 0.23421 0.24656 0.24943 0.25086 0.26932 0.27783 0.28144 0.29035 0.29498 0.30180 0.32182 0.33491 0.33679 0.34186 0.34393 0.34948 0.37518 0.38897 0.39709 0.41609 0.44138 0.44912 0.46511 0.47643 0.49183 0.50056 0.52772 0.55290 0.57168 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-0.00395 0.00532 0.00165 -0.00811 0.00066 0.00155 0.00100 0.00033 0.00207 0.00098 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 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 8 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 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 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 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 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|8 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88495 0.17804 0.22959 0.23209 0.74050 0.45029 0.54496 0.55056 0.48856 0.13061 0.32800 0.33809 0.12114 -0.00315 -0.00065 0.01280 0.00966 0.01283 0.00875 0.01500 0.01136 1.10437 0.88466 0.23934 0.20563 0.19684 0.75184 0.53067 0.47766 0.48427 0.49241 0.19359 0.17197 0.31650 0.08309 -0.02098 0.03560 0.02979 0.00789 0.01384 0.01146 0.01724 0.02313 0.26874 0.48239 0.02002 -0.05066 0.00790 0.01027 0.00791 1.10458 0.88448 0.24796 0.20404 0.17370 0.77097 0.54904 0.48615 0.44099 0.49176 0.17766 0.17549 0.27888 0.23411 -0.16850 -0.00693 -0.01677 0.00998 0.01371 0.01351 0.02549 0.01554 1.09540 0.89600 0.25212 0.25886 0.27642 0.87279 0.58674 0.59717 0.62955 0.59692 0.28441 0.32775 0.46612 -0.25798 -0.05621 -0.07597 -0.04617 0.00779 0.00939 0.00730 0.01432 0.01515 1.09591 0.89543 0.20834 0.28229 0.24482 0.93177 0.50536 0.63241 0.56290 0.81531 0.10970 0.31967 0.37906 0.04318 0.15630 0.06083 0.01767 0.00717 0.01426 0.00775 0.00916 0.02157 1.09563 0.89571 0.27062 0.24950 0.24673 0.89833 0.61981 0.57436 0.57122 0.71907 0.32581 0.29246 0.43677 -0.41884 0.25533 -0.03462 -0.01060 0.00663 0.00778 0.00651 0.01361 0.01251 1.13224 0.85464 0.14339 0.14798 0.18513 0.62134 0.33584 0.35325 0.40691 0.38812 0.09792 0.16461 0.26793 -0.01246 0.00570 0.00049 0.03269 0.01372 0.01191 0.01498 0.01205 0.01862 0.18542 0.42486 0.02006 -0.01557 0.03164 0.01737 0.00678 0.25604 0.58659 0.17195 0.03214 0.00830 0.00512 0.00329 0.27068 0.47631 0.03406 -0.00500 0.00584 0.00890 0.00730 0.26959 0.46841 0.02251 0.00521 0.00299 0.01148 0.00765 0.27070 0.47568 0.02728 -0.00725 0.00488 0.00530 0.01180 0.26036 0.54705 0.20201 0.02225 0.00256 0.00225 0.00863 0.26035 0.54706 0.20177 0.02240 0.00238 0.00683 0.00423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H H H -0.388326 -0.250789 0.253430 -0.105826 0.242127 -0.320855 -0.034331 -0.197018 0.329444 -0.063422 0.201905 0.212157 0.211615 -0.045098 -0.045013 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 C C C N N N B 0.237351 0.002642 -0.105826 0.242127 -0.320855 0.295113 -0.350552 0.00000 106.431 13.411 84.003 -5.271 -13.205 64.586 93.662 5.305 86.524 -1.511 -14.989 65.302 -1252.0198 -11.6542 0.0005 0.0005 0.0008 8.0921 18.0404 53.8746 144.8346 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 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