Gaussian 16 GINC-IRENE3557 ZOUBRITL OCHO_H-TS1 ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,nofreeze,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 130.8767 0 1 AuxInfo=1/0/N:1,2,17,4,15,7,6,5,18,16/CRV:2.3,3.3,4.3,5.3,6.4,9.1/rA:19nCC3HC3NNB4HHHHHHHC3OC3O1H/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s17;s17;/rC:1.2874,.168,-.2658;-.4037,-1.5608,.5154;.3466,-2.3234,.6499;-1.7579,-1.5668,.6883;-.0447,-.2852,.0946;-2.2147,-.2964,.3615;-3.027,-2.4444,1.1208;-3.4465,-.7447,.6606;-4.0043,-1.4812,.9565;1.4634,.0204,-1.3331;1.3889,1.2264,-.022;2.0169,-.3972,.3134;-3.1356,-2.7163,2.2924;-3.3885,-3.3054,.3555;-1.1793,.4296,.0108;-1.2208,1.7499,-.314;-1.0337,2.0774,-1.6277;-.7687,1.2978,-2.4934;-1.1566,3.1602,-1.7338; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OCHO_H-TS1_refine.log nprocshared=64 mem=60GB chk=OCHO_H-TS1_refine.chk # opt=(calcfc,ts,maxstep=10,nofreeze,noeigentest) freq wb97xd/genecp s 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,29=2000,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 OCHO_H-TS1 Add virtual bond connecting atoms H9 and H8 Dist= 1.83D+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 17 17 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 19 1.4526 1.0917 1.0909 1.0896 1.0782 1.3653 1.3904 1.3889 1.6024 1.3436 1.3123 1.3821 1.2076 1.2073 0.9702 1.3602 1.3668 1.1947 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 16 16 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 17 17 17 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 19 110.3789 109.426 108.6794 109.5576 109.9774 108.7927 132.1734 120.4656 107.3602 107.0024 145.2962 107.7006 126.7342 126.3656 106.8001 108.0294 98.4074 117.1538 117.1711 102.0414 102.1142 115.3104 99.1333 110.8023 123.8496 125.2266 117.2464 124.7852 108.3425 126.8684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 6 15 15 16 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 16 16 17 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 17 17 18 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 17 18 19 19 90.3897 -85.4859 -148.9686 35.1559 -30.2952 153.8293 -179.8995 0.4918 0.4377 -179.171 3.0425 179.5741 -177.2474 -0.7159 0.0077 179.7739 179.5617 71.3328 -72.1185 -0.0455 -108.2744 108.2743 177.292 -6.5352 0.7439 176.9167 -0.4753 -176.5841 -0.0343 120.1806 -120.2892 75.64 -108.7408 -4.1085 176.564 -179.2021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.15401 0.00111 0.00310 0.00542 0.00592 0.00788 0.01323 0.02011 0.02420 0.02849 0.04321 0.04352 0.04705 0.04781 0.06025 0.06101 0.06171 0.06679 0.07603 0.08174 0.10546 0.12986 0.13406 0.14628 0.15636 0.16516 0.18067 0.19162 0.20685 0.21444 0.21916 0.22436 0.23102 0.24029 0.26542 0.31609 0.33670 0.34356 0.34612 0.34810 0.35124 0.36716 0.38062 0.38444 0.42096 0.45549 0.49862 0.52855 0.59105 0.92449 0.94504 1.594574056e-10 -6.04164414e-08 Linear search 1 2 0.00047169 0.00000019 0.00000015 0.00000002 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 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 2.74592 2.06132 2.05929 2.05693 2.03531 2.57540 2.62770 2.62347 3.02813 2.53174 2.47511 2.60209 2.28064 2.27982 1.85963 2.56643 2.58037 2.24547 2.06744 1.92647 1.91147 1.89573 1.91416 1.91753 1.89815 2.30617 2.10343 1.87358 1.86633 2.53839 1.87843 2.20984 2.20768 1.86388 1.88597 1.71926 2.04022 2.04223 1.78668 1.78751 2.01184 1.73459 1.93495 2.15946 2.18677 2.05088 2.17698 1.89175 2.21440 1.56115 -1.50760 -2.61289 0.60155 -0.54212 2.67231 -3.14005 0.01353 0.00658 -3.12303 0.05410 3.13454 -3.09182 -0.01138 0.00074 3.13520 3.13163 1.23645 -1.25474 0.00207 -1.89311 1.89888 3.09277 -0.11369 0.01223 3.08896 -0.00821 -3.08370 -0.00374 2.09190 -2.10176 1.37668 -1.83920 -0.06983 3.08246 -3.12890 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00010 0.00002 -0.00003 0.00005 -0.00010 -0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00011 0.00015 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00011 -0.00012 0.00018 0.00006 -0.00005 -0.00002 -0.00029 -0.00106 -0.00015 -0.00092 -0.00020 -0.00098 0.00002 -0.00018 -0.00000 -0.00021 -0.00069 -0.00003 -0.00067 -0.00001 0.00002 0.00014 0.00004 0.00005 0.00002 -0.00016 -0.00016 -0.00018 0.00067 0.00037 0.00003 -0.00027 -0.00003 0.00026 0.00018 0.00021 0.00020 -0.00084 -0.00117 0.00043 0.00036 -0.00008 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00010 0.00002 -0.00003 0.00005 -0.00010 -0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00011 0.00015 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00011 -0.00012 0.00018 0.00006 -0.00005 -0.00002 -0.00029 -0.00106 -0.00015 -0.00092 -0.00020 -0.00098 0.00002 -0.00018 -0.00000 -0.00021 -0.00069 -0.00003 -0.00067 -0.00001 0.00002 0.00014 0.00004 0.00005 0.00002 -0.00016 -0.00016 -0.00018 0.00067 0.00037 0.00003 -0.00027 -0.00003 0.00026 0.00018 0.00021 0.00020 -0.00084 -0.00117 0.00043 0.00036 -0.00008 2.74592 2.06130 2.05930 2.05694 2.03531 2.57540 2.62771 2.62346 3.02812 2.53177 2.47512 2.60212 2.28064 2.27982 1.85962 2.56643 2.58036 2.24548 2.06744 1.92657 1.91150 1.89569 1.91421 1.91743 1.89811 2.30617 2.10342 1.87359 1.86632 2.53837 1.87845 2.20973 2.20783 1.86387 1.88599 1.71927 2.04025 2.04221 1.78666 1.78750 2.01184 1.73456 1.93493 2.15958 2.18666 2.05107 2.17704 1.89170 2.21439 1.56087 -1.50866 -2.61304 0.60062 -0.54232 2.67134 -3.14003 0.01335 0.00657 -3.12324 0.05341 3.13451 -3.09249 -0.01139 0.00076 3.13534 3.13167 1.23649 -1.25472 0.00190 -1.89327 1.89870 3.09344 -0.11332 0.01226 3.08869 -0.00824 -3.08344 -0.00356 2.09210 -2.10156 1.37584 -1.84037 -0.06940 3.08282 -3.12898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.001606 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.012849e-08 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 17 17 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 19 1.4531 1.0908 1.0897 1.0885 1.077 1.3628 1.3905 1.3883 1.6024 1.3397 1.3098 1.377 1.2069 1.2064 0.9841 1.3581 1.3655 1.1883 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 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 17 17 17 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 19 110.3784 109.5194 108.6171 109.6734 109.8663 108.756 132.1337 120.5177 107.348 106.9327 145.4388 107.6261 126.6146 126.4908 106.7922 108.0582 98.5061 116.8959 117.0109 102.3692 102.4169 115.27 99.3849 110.8642 123.7282 125.2928 117.507 124.7318 108.389 126.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 15 15 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 16 16 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 17 17 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 17 18 19 89.4475 -86.3791 -149.7073 34.466 -31.0611 153.1123 -179.9116 0.7752 0.3768 -178.9364 3.0998 179.5961 -177.1484 -0.6521 0.0425 179.6337 179.4291 70.8431 -71.8914 0.1184 -108.4675 108.798 177.2028 -6.5138 0.7009 176.9843 -0.4704 -176.6832 -0.214 119.8568 -120.4219 78.8777 -105.3781 -4.0008 176.6121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 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 0 130.8767 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0.00137 -0.00027 -0.00105 0.00148 0.00284 0.00048 0.00008 0.00012 -0.00070 -0.00154 0.00072 -0.00099 -0.00072 0.00088 -0.00593 -0.00004 -0.00007 -0.00042 -0.00111 0.00300 -0.00139 0.00073 0.00162 0.00126 -0.00282 0.00019 0.00048 -0.00010 -0.00017 -0.00681 0.00119 0.00058 -0.00081 0.00129 -0.07411 -0.00621 0.00261 -0.00795 0.00563 -0.00032 0.00768 -0.00024 -0.00485 -0.00548 -0.12092 -0.00793 0.00457 -0.01249 0.00957 -0.00274 0.03478 -0.00382 -0.00759 -0.03540 -0.08844 -0.00566 0.00750 -0.01092 0.01287 -0.06398 -0.23626 0.37711 -0.07260 0.18735 -0.00834 0.00010 0.00491 -0.00507 0.00917 -0.43523 -2.32706 4.28373 -0.42566 1.22815 0.00015 -0.00004 -0.00007 -0.00034 0.00057 -0.03038 0.00525 -0.00280 -0.00069 0.00314 -0.00415 -0.00110 0.00028 -0.00100 0.00160 -0.00603 -0.00657 0.01259 -0.00096 0.00087 0.00151 0.00052 -0.00028 0.00074 -0.00100 -0.00557 0.00171 -0.00080 0.00066 0.00398 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 O 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 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 18 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 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 O 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 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|18 O 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.18210 0.22679 0.22982 0.73762 0.45691 0.53754 0.54612 0.49878 0.16658 0.32067 0.34535 0.12757 -0.01321 0.00141 0.02325 0.01455 0.01415 0.00510 0.01535 0.01074 1.10437 0.88468 0.24185 0.19661 0.20083 0.74679 0.52896 0.46470 0.49676 0.46117 0.19970 0.12779 0.37519 -0.06489 0.04138 0.01645 0.01683 0.00768 0.00982 0.01178 0.02038 0.02373 0.26947 0.48464 0.02770 -0.05819 0.00890 0.00995 0.00730 1.10460 0.88451 0.24173 0.20490 0.17483 0.76495 0.53567 0.49248 0.44422 0.51020 0.17263 0.16717 0.31833 0.17031 -0.00965 -0.06346 -0.03551 0.00752 0.01460 0.01265 0.02511 0.01936 1.09529 0.89607 0.25194 0.25856 0.28815 0.85353 0.58213 0.59727 0.65129 0.61457 0.30271 0.34039 0.51740 -0.23333 -0.01910 -0.05325 -0.04986 0.00427 0.00684 0.00703 0.00951 0.01263 1.09550 0.89577 0.28149 0.24792 0.25080 0.87693 0.63157 0.57249 0.57850 0.73621 0.37946 0.28727 0.48173 -0.26246 0.07140 -0.04552 -0.02468 0.00430 0.00570 0.00561 0.00701 0.01257 1.13227 0.85462 0.12904 0.14893 0.19691 0.62277 0.30922 0.35620 0.42338 0.40396 0.10412 0.14947 0.30083 -0.05799 0.00980 -0.01141 0.02301 0.01891 0.00899 0.01171 0.00628 0.02603 0.18585 0.42123 0.08303 -0.04629 0.02649 0.02407 0.00726 0.25745 0.58686 0.15631 0.06250 0.00760 0.00592 0.00328 0.27057 0.46748 0.00460 -0.01033 0.00324 0.00482 0.01350 0.27059 0.47841 0.02778 -0.01332 0.00354 0.01324 0.00536 0.27055 0.47700 0.04015 0.00951 0.00783 0.00690 0.00729 0.26028 0.54657 0.20308 0.03097 0.00184 0.00271 0.00873 0.26027 0.54674 0.20230 0.02846 0.00237 0.00592 0.00501 1.10441 0.88501 0.22510 0.19538 0.20851 0.75420 0.50215 0.46932 0.51277 0.29443 0.10610 -0.08021 0.27133 0.22766 0.09843 0.11186 0.04949 0.01401 0.02878 0.02626 0.05163 0.05391 1.08452 0.90867 0.36658 0.29663 0.30630 0.99924 0.76414 0.65308 0.66698 0.82443 0.61187 0.39900 0.40263 -0.14197 -0.02885 -0.01075 -0.05643 0.00572 0.00197 0.00297 0.00365 0.00135 1.10488 0.88453 0.15113 0.24845 0.20352 0.78982 0.38298 0.53551 0.45614 0.42519 0.22344 0.18906 0.06135 0.03011 0.00260 0.03939 0.00513 0.07788 0.03769 0.03693 0.02443 0.01371 1.08458 0.90867 0.27750 0.34838 0.33607 1.01293 0.59672 0.71984 0.69884 0.86399 0.47679 0.46812 0.43740 -0.00850 -0.00191 -0.01613 0.00928 0.00380 0.00327 0.00594 0.00217 0.00251 0.26799 0.48500 0.02471 -0.01836 0.00327 0.01713 0.00172 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 O C O H -0.436456 -0.112548 0.250219 -0.157138 0.065957 -0.089570 -0.167052 0.298366 -0.079926 0.246119 0.214408 0.180777 -0.054169 -0.051074 -0.110539 -0.061759 0.076126 -0.230275 0.218534 -0.00000 5.2529 5.0055 -0.9345 7.3158 -67.8003 -62.0067 -70.2010 -14.6024 5.2428 0.4882 -1.1310 4.6626 -3.5317 -14.6024 5.2428 0.4882 239.3571 91.0497 30.1228 100.0165 52.2706 -10.8422 82.1933 21.4520 -19.0750 -8.6940 -1265.3951 -930.5874 -578.7136 -319.9639 131.7751 -339.9856 213.4277 93.2470 277.1680 -461.7123 -307.6323 -243.6355 113.2460 90.5625 -99.8078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.8767 AuxInfo=1/0/N:1,2,17,4,15,7,6,5,18,16/CRV:2.3,3.3,4.3,5.3,6.4,9.1/rA:19nCC3HC3NNB4HHHHHHHC3OC3O1H/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s17;s17;/rC:1.3018,.1592,-.2527;-.3996,-1.5628,.5189;.3462,-2.3275,.6566;-1.7525,-1.5649,.6836;-.0349,-.2876,.1012;-2.2017,-.2928,.3564;-3.0284,-2.4351,1.1109;-3.4309,-.7241,.6451;-3.9978,-1.472,.9411;1.4879,-.0037,-1.3151;1.4049,1.2188,-.0203;2.0234,-.4008,.3393;-3.1365,-2.707,2.2817;-3.3838,-3.2984,.3467;-1.1637,.4285,.0131;-1.197,1.7469,-.3114;-1.0708,2.075,-1.6308;-.8668,1.2969,-2.5054;-1.1783,3.1593,-1.7286; 0.000000 2.540708 0.000000 2.814790 1.077037 0.000000 3.630113 1.362845 2.233112 0.000000 1.453078 1.390520 2.148156 2.218336 0.000000 3.584618 2.210604 3.274453 1.388282 2.181816 0.000000 5.228782 2.832310 3.406821 1.602419 3.820021 2.417088 0.000000 4.897391 3.147680 4.103370 1.877652 3.466912 1.334309 1.818338 0.000000 5.672014 3.624023 4.436630 2.261973 4.220595 2.226809 1.376965 0.984073 0.000000 1.090805 3.058913 3.254338 4.114891 2.098847 4.060818 5.673998 5.343753 6.110603 0.000000 1.089731 3.359241 3.762333 4.267795 2.087367 3.928657 5.855357 5.253840 6.111839 1.782619 0.000000 1.088483 2.693281 2.574048 3.966282 2.075111 4.226543 5.500461 5.472463 6.145351 1.783709 1.770620 0.000000 5.859760 3.450726 3.861970 2.402902 4.497626 3.226409 1.206862 2.587929 2.016061 6.452159 6.429345 5.976352 0.000000 5.853875 3.456406 3.866701 2.403995 4.509968 3.229695 1.206431 2.591904 2.016410 6.111409 6.593243 6.134622 2.038400 0.000000 2.494346 2.191997 3.207694 2.184063 1.339737 1.309772 3.589224 2.620719 3.536314 2.996937 2.687648 3.309379 4.344017 4.350793 0.000000 2.961094 3.504113 4.463013 3.502373 2.379053 2.369674 4.781797 3.465669 4.446860 3.358611 2.670833 3.925163 5.506652 5.537975 1.358099 0.000000 3.346485 4.278444 5.159624 4.366966 3.107256 3.291508 5.629383 4.310992 5.269100 3.311719 3.075040 4.425541 6.514834 6.175205 2.328505 1.365474 0.000000 3.327504 4.188380 4.960419 4.375450 3.161862 3.535356 5.628327 4.537029 5.417440 2.941620 3.367867 4.396421 6.640789 5.965411 2.680502 2.263909 1.188251 0.000000 4.162991 5.287342 6.174002 5.335473 4.066606 4.160688 6.540873 5.078340 6.043695 4.157448 3.654713 5.215579 7.371004 7.132501 3.239000 2.000998 1.094041 2.041833 0.000000 2.3757765 1.0249702 0.8205191 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=1698258375. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.52D-14 1.67D-09 XBig12= 7.74D-02 6.12D-02. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.52D-14 1.67D-09 XBig12= 9.55D-03 1.66D-02. 54 vectors produced by pass 2 Test12= 1.52D-14 1.67D-09 XBig12= 2.97D-04 3.72D-03. 54 vectors produced by pass 3 Test12= 1.52D-14 1.67D-09 XBig12= 3.52D-06 3.63D-04. 54 vectors produced by pass 4 Test12= 1.52D-14 1.67D-09 XBig12= 2.62D-08 2.89D-05. 54 vectors produced by pass 5 Test12= 1.52D-14 1.67D-09 XBig12= 1.80D-10 1.77D-06. 53 vectors produced by pass 6 Test12= 1.52D-14 1.67D-09 XBig12= 1.24D-12 1.85D-07. 22 vectors produced by pass 7 Test12= 1.52D-14 1.67D-09 XBig12= 8.67D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 399 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 106.422 2.211 113.870 -8.370 -8.705 88.974 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 8 6 8 1 0.000798605 0.000241424 -0.000072731 -0.001457917 0.000128194 0.000264809 -0.000645096 0.000502687 -0.000102013 0.001877756 0.000725373 -0.000617453 -0.002966718 0.001613503 -0.000066160 0.004142743 0.002457950 -0.001237173 -0.000058972 -0.000031550 0.000024681 -0.001504460 -0.000883482 0.000500789 -0.000419916 -0.000253961 0.000090300 -0.000052968 -0.000060260 0.000681218 0.000172015 -0.000684835 -0.000061570 -0.000510862 0.000388480 -0.000358232 0.000166082 0.000169212 -0.000456258 0.000244374 0.000390046 0.000266191 0.000568305 -0.003283071 0.001470844 0.000346182 -0.001947721 -0.002543988 0.001841354 -0.005845013 -0.005632424 -0.002721257 0.007223963 0.008077432 0.000180750 -0.000850937 -0.000228264 0.008077432 0.002169779 9 -480.649581154 PT46480.100S 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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 O 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 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 18 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 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 O 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 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|18 O 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.18177 0.22743 0.22993 0.73746 0.45642 0.53871 0.54605 0.49831 0.16478 0.32084 0.34544 0.12730 -0.01569 -0.00029 0.02297 0.01440 0.01427 0.00507 0.01551 0.01057 1.10437 0.88467 0.24226 0.19674 0.20117 0.74664 0.52893 0.46474 0.49757 0.46053 0.19939 0.12739 0.37583 -0.06934 0.03771 0.01667 0.01731 0.00761 0.00990 0.01173 0.02035 0.02393 0.26985 0.48463 0.02717 -0.05906 0.00885 0.01001 0.00735 1.10459 0.88450 0.24275 0.20481 0.17439 0.76537 0.53672 0.49214 0.44340 0.51012 0.17247 0.16599 0.31691 0.17442 -0.01438 -0.06298 -0.03587 0.00751 0.01468 0.01271 0.02538 0.01925 1.09529 0.89607 0.25227 0.25883 0.28823 0.85336 0.58253 0.59764 0.65155 0.61412 0.30191 0.34066 0.51737 -0.23399 -0.01753 -0.05400 -0.04818 0.00426 0.00688 0.00705 0.00952 0.01272 1.09549 0.89578 0.28092 0.24880 0.25184 0.87601 0.63055 0.57405 0.58078 0.73274 0.37486 0.28778 0.48265 -0.26295 0.07148 -0.04478 -0.02431 0.00428 0.00568 0.00563 0.00713 0.01255 1.13224 0.85463 0.12976 0.14990 0.19667 0.62151 0.31057 0.35786 0.42234 0.40180 0.10427 0.15149 0.30057 -0.05183 0.01010 -0.01093 0.02226 0.01882 0.00889 0.01163 0.00644 0.02577 0.18462 0.42117 0.08052 -0.04426 0.02712 0.02387 0.00725 0.25688 0.58792 0.16186 0.05901 0.00752 0.00579 0.00324 0.27087 0.46893 0.00348 -0.01120 0.00328 0.00490 0.01336 0.27080 0.47795 0.02723 -0.01233 0.00355 0.01332 0.00534 0.27085 0.47672 0.03955 0.00898 0.00774 0.00690 0.00742 0.26048 0.54667 0.20465 0.03007 0.00186 0.00274 0.00871 0.26048 0.54698 0.20396 0.02770 0.00237 0.00597 0.00500 1.10440 0.88500 0.22611 0.19610 0.20850 0.75436 0.50253 0.46974 0.51269 0.29246 0.10419 -0.08200 0.27028 0.23413 0.09791 0.11221 0.05009 0.01400 0.02923 0.02646 0.05184 0.05454 1.08452 0.90868 0.36722 0.29685 0.30647 0.99831 0.76531 0.65344 0.66735 0.82335 0.61462 0.39815 0.40122 -0.14427 -0.02882 -0.01026 -0.05686 0.00581 0.00190 0.00299 0.00364 0.00133 1.10486 0.88452 0.14997 0.24990 0.20616 0.78947 0.38183 0.53567 0.45741 0.42219 0.22628 0.18691 0.05721 0.03268 0.00280 0.03969 0.00632 0.07969 0.03850 0.03743 0.02353 0.01327 1.08457 0.90867 0.27676 0.34938 0.33749 1.01211 0.59575 0.72134 0.70103 0.86385 0.47776 0.46582 0.43238 -0.00883 -0.00137 -0.01780 0.01004 0.00396 0.00330 0.00617 0.00214 0.00246 0.26845 0.48537 0.02598 -0.01721 0.00325 0.01719 0.00167 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 O C O H -0.430521 -0.106069 0.251201 -0.154892 0.063445 -0.086953 -0.174768 0.299708 -0.082227 0.246375 0.214147 0.181841 -0.055165 -0.052462 -0.114756 -0.060928 0.073720 -0.227004 0.215308 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.415241 -0.409224 -0.380318 -0.377294 -0.313805 0.030928 0.037105 0.048890 0.058528 0.060239 2.120474 1.069011 1.311531 1.433216 1.314378 1.799090 0.217483 0.206269 0.291964 0.829355 4.788721908470D+02 5.4287 5.0933 -0.9506 7.5044 -68.1099 -62.2363 -70.2680 -14.9517 5.0321 0.5526 -1.2385 4.6351 -3.3966 -14.9517 5.0321 0.5526 241.7504 91.5017 30.4976 100.7950 53.8255 -10.8964 83.8657 21.5197 -19.1635 -9.3482 -1276.0338 -929.3630 -580.0603 -321.7345 127.2510 -338.3940 212.7155 83.3254 276.4970 -463.4374 -310.6870 -243.2872 114.2949 88.5324 -97.5025 0 -480.6495812 9.844E-9 7.204E-6 -0.9207987,3.4460814,-2.5252827,-11.1162431,3.7412662,0.4108161 C01 [X(C5H9B1N2O2)] 2.1358129 2.003862 -0.3739967 -0.000007035 0.000006129 -0.000002457 0.000002865 0.000001245 -0.000000004 0.000002944 0.000003595 0.000004248 0.000000324 0.000003328 0.000011815 0.000000577 -0.000000997 -0.000008131 -0.000000811 0.000000209 0.000009064 0.000003819 -0.000004833 -0.000003700 0.000004858 -0.000000192 -0.000004308 -0.000003092 -0.000007454 -0.000000183 0.000014299 -0.000003129 0.000014906 0.000000724 0.000004093 0.000007112 0.000000710 0.000002917 -0.000001224 0.000000690 -0.000000884 0.000000409 0.000004581 -0.000003848 0.000000648 0.000003735 -0.000001412 -0.000006835 -0.000031465 -0.000001015 -0.000003878 0.000010926 0.000007708 0.000006659 -0.000005185 -0.000004444 -0.000021011 -0.000003464 -0.000001016 -0.000003131 130.8767 AuxInfo=1/0/N:1,2,17,4,15,7,6,5,18,16/CRV:2.3,3.3,4.3,5.3,6.4,9.1/rA:19nCC3HC3NNB4HHHHHHHC3OC3O1H/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s17;s17;/rC:1.3018,.1592,-.2527;-.3996,-1.5628,.5189;.3462,-2.3275,.6566;-1.7525,-1.5649,.6836;-.0349,-.2876,.1012;-2.2017,-.2928,.3564;-3.0284,-2.4351,1.1109;-3.4309,-.7241,.6451;-3.9978,-1.472,.9411;1.4879,-.0037,-1.3151;1.4049,1.2188,-.0203;2.0234,-.4008,.3393;-3.1365,-2.707,2.2817;-3.3838,-3.2984,.3467;-1.1637,.4285,.0131;-1.197,1.7469,-.3114;-1.0708,2.075,-1.6308;-.8668,1.2969,-2.5054;-1.1783,3.1593,-1.7286; Gaussian 16 GINC-IRENE3557 ZOUBRITL OCHO_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 0 130.8767 AuxInfo=1/0/N:1,2,17,4,15,7,6,5,18,16/CRV:2.3,3.3,4.3,5.3,6.4,9.1/rA:19nCC3HC3NNB4HHHHHHHC3OC3O1H/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s17;s17;/rC:1.3018,.1592,-.2527;-.3996,-1.5628,.5189;.3462,-2.3275,.6566;-1.7525,-1.5649,.6836;-.0349,-.2876,.1012;-2.2017,-.2928,.3564;-3.0284,-2.4351,1.1109;-3.4309,-.7241,.6451;-3.9978,-1.472,.9411;1.4879,-.0037,-1.3151;1.4049,1.2188,-.0203;2.0234,-.4008,.3393;-3.1365,-2.707,2.2817;-3.3838,-3.2984,.3467;-1.1637,.4285,.0131;-1.197,1.7469,-.3114;-1.0708,2.075,-1.6308;-.8668,1.2969,-2.5054;-1.1783,3.1593,-1.7286; OCHO_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 17 17 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 19 1.4531 1.0908 1.0897 1.0885 1.077 1.3628 1.3905 1.3883 1.6024 1.3397 1.3098 1.377 1.2069 1.2064 0.9841 1.3581 1.3655 1.1883 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 16 16 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 17 17 17 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 19 110.3784 109.5194 108.6171 109.6734 109.8663 108.756 132.1337 120.5177 107.348 106.9327 145.4388 107.6261 126.6146 126.4908 106.7922 108.0582 98.5061 116.8959 117.0109 102.3692 102.4169 115.27 99.3849 110.8642 123.7282 125.2928 117.507 124.7318 108.389 126.876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 6 15 15 16 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 16 16 17 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 17 17 18 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 17 18 19 19 89.4475 -86.3791 -149.7073 34.466 -31.0611 153.1123 -179.9116 0.7752 0.3768 -178.9364 3.0998 179.5961 -177.1484 -0.6521 0.0425 179.6337 179.4291 70.8431 -71.8914 0.1184 -108.4675 108.798 177.2028 -6.5138 0.7009 176.9843 -0.4704 -176.6832 -0.214 119.8568 -120.4219 78.8777 -105.3781 -4.0008 176.6121 -179.273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.15746 0.00093 0.00357 0.00493 0.00537 0.00843 0.01321 0.01925 0.02450 0.02920 0.04310 0.04361 0.04722 0.04814 0.06041 0.06125 0.06161 0.06667 0.07753 0.08290 0.10554 0.13077 0.13412 0.15211 0.15624 0.16478 0.18087 0.19167 0.20673 0.21550 0.21989 0.22518 0.23084 0.23247 0.26593 0.31823 0.33925 0.34528 0.34783 0.34999 0.35321 0.36814 0.38256 0.38540 0.42495 0.46140 0.49867 0.53763 0.59886 0.96317 0.98448 R15 A23 A17 A11 A12 1 0.81946 0.28022 -0.24450 0.23679 -0.20114 A21 A20 R12 A16 A24 Angle between quadratic step and forces= 72.12 degrees. 1 2 0.00050557 0.00000027 0.00000017 0.00000003 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 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 2.74592 2.06132 2.05929 2.05693 2.03531 2.57540 2.62770 2.62347 3.02813 2.53174 2.47511 2.60209 2.28064 2.27982 1.85963 2.56643 2.58037 2.24547 2.06744 1.92647 1.91147 1.89573 1.91416 1.91753 1.89815 2.30617 2.10343 1.87358 1.86633 2.53839 1.87843 2.20984 2.20768 1.86388 1.88597 1.71926 2.04022 2.04223 1.78668 1.78751 2.01184 1.73459 1.93495 2.15946 2.18677 2.05088 2.17698 1.89175 2.21440 1.56115 -1.50760 -2.61289 0.60155 -0.54212 2.67231 -3.14005 0.01353 0.00658 -3.12303 0.05410 3.13454 -3.09182 -0.01138 0.00074 3.13520 3.13163 1.23645 -1.25474 0.00207 -1.89311 1.89888 3.09277 -0.11369 0.01223 3.08896 -0.00821 -3.08370 -0.00374 2.09190 -2.10176 1.37668 -1.83920 -0.06983 3.08246 -3.12890 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 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-0.00029 -0.00084 -0.00004 -0.00081 -0.00002 0.00003 0.00020 0.00013 0.00013 0.00010 -0.00016 -0.00016 -0.00019 0.00082 0.00042 0.00004 -0.00036 -0.00004 0.00035 0.00017 0.00021 0.00020 -0.00109 -0.00154 0.00060 0.00051 -0.00011 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00012 0.00004 -0.00007 0.00006 -0.00013 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00011 0.00017 -0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00013 -0.00014 0.00024 0.00008 -0.00006 -0.00002 0.00059 -0.00035 0.00077 -0.00017 0.00072 -0.00022 0.00002 -0.00026 -0.00001 -0.00029 -0.00084 -0.00004 -0.00081 -0.00002 0.00003 0.00020 0.00013 0.00013 0.00010 -0.00016 -0.00016 -0.00019 0.00082 0.00042 0.00004 -0.00036 -0.00004 0.00035 0.00017 0.00021 0.00020 -0.00109 -0.00154 0.00060 0.00051 -0.00011 2.74592 2.06129 2.05930 2.05694 2.03531 2.57540 2.62771 2.62346 3.02812 2.53177 2.47512 2.60212 2.28064 2.27982 1.85961 2.56643 2.58035 2.24549 2.06744 1.92659 1.91152 1.89566 1.91423 1.91740 1.89811 2.30617 2.10341 1.87359 1.86632 2.53837 1.87845 2.20973 2.20785 1.86386 1.88599 1.71926 2.04026 2.04220 1.78666 1.78749 2.01184 1.73456 1.93493 2.15960 2.18663 2.05113 2.17706 1.89169 2.21438 1.56174 -1.50795 -2.61211 0.60138 -0.54140 2.67209 -3.14003 0.01327 0.00657 -3.12332 0.05327 3.13450 -3.09263 -0.01140 0.00077 3.13540 3.13175 1.23658 -1.25464 0.00191 -1.89327 1.89870 3.09359 -0.11327 0.01227 3.08860 -0.00825 -3.08335 -0.00356 2.09211 -2.10156 1.37558 -1.84074 -0.06922 3.08297 -3.12901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.002178 0.000506 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.765747e-08 0.000000 2.540708 0.000000 2.814790 1.077037 0.000000 3.630113 1.362845 2.233112 0.000000 1.453078 1.390520 2.148156 2.218336 0.000000 3.584618 2.210604 3.274453 1.388282 2.181816 0.000000 5.228782 2.832310 3.406821 1.602419 3.820021 2.417088 0.000000 4.897391 3.147680 4.103370 1.877652 3.466912 1.334309 1.818338 0.000000 5.672014 3.624023 4.436630 2.261973 4.220595 2.226809 1.376965 0.984073 0.000000 1.090805 3.058913 3.254338 4.114891 2.098847 4.060818 5.673998 5.343753 6.110603 0.000000 1.089731 3.359241 3.762333 4.267795 2.087367 3.928657 5.855357 5.253840 6.111839 1.782619 0.000000 1.088483 2.693281 2.574048 3.966282 2.075111 4.226543 5.500461 5.472463 6.145351 1.783709 1.770620 0.000000 5.859760 3.450726 3.861970 2.402902 4.497626 3.226409 1.206862 2.587929 2.016061 6.452159 6.429345 5.976352 0.000000 5.853875 3.456406 3.866701 2.403995 4.509968 3.229695 1.206431 2.591904 2.016410 6.111409 6.593243 6.134622 2.038400 0.000000 2.494346 2.191997 3.207694 2.184063 1.339737 1.309772 3.589224 2.620719 3.536314 2.996937 2.687648 3.309379 4.344017 4.350793 0.000000 2.961094 3.504113 4.463013 3.502373 2.379053 2.369674 4.781797 3.465669 4.446860 3.358611 2.670833 3.925163 5.506652 5.537975 1.358099 0.000000 3.346485 4.278444 5.159624 4.366966 3.107256 3.291508 5.629383 4.310992 5.269100 3.311719 3.075040 4.425541 6.514834 6.175205 2.328505 1.365474 0.000000 3.327504 4.188380 4.960419 4.375450 3.161862 3.535356 5.628327 4.537029 5.417440 2.941620 3.367867 4.396421 6.640789 5.965411 2.680502 2.263909 1.188251 0.000000 4.162991 5.287342 6.174002 5.335473 4.066606 4.160688 6.540873 5.078340 6.043695 4.157448 3.654713 5.215579 7.371004 7.132501 3.239000 2.000998 1.094041 2.041833 0.000000 2.3757765 1.0249702 0.8205191 1 -480.649581154 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=1698258375. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.52D-14 1.67D-09 XBig12= 4.62D+01 1.86D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.52D-14 1.67D-09 XBig12= 6.35D+00 6.15D-01. 57 vectors produced by pass 2 Test12= 1.52D-14 1.67D-09 XBig12= 1.42D-01 3.88D-02. 57 vectors produced by pass 3 Test12= 1.52D-14 1.67D-09 XBig12= 1.35D-03 6.05D-03. 57 vectors produced by pass 4 Test12= 1.52D-14 1.67D-09 XBig12= 1.27D-05 6.40D-04. 57 vectors produced by pass 5 Test12= 1.52D-14 1.67D-09 XBig12= 9.23D-08 3.84D-05. 56 vectors produced by pass 6 Test12= 1.52D-14 1.67D-09 XBig12= 5.89D-10 2.23D-06. 18 vectors produced by pass 7 Test12= 1.52D-14 1.67D-09 XBig12= 3.77D-12 2.22D-07. 3 vectors produced by pass 8 Test12= 1.52D-14 1.67D-09 XBig12= 2.23D-14 2.56D-08. 1 vectors produced by pass 9 Test12= 1.52D-14 1.67D-09 XBig12= 1.16D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 420 with 60 vectors. Isotropic polarizability for W= 0.000000 108.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.415241 -0.409224 -0.380318 -0.377294 -0.313805 0.030928 0.037105 0.048890 0.058528 0.060239 2.120477 1.069011 1.311531 1.433217 1.314378 1.799088 0.217484 0.206268 0.291962 0.829357 4.788721910990D+02 PT19841.500S 2021-03-12T15:58:41.000 -10.43313 -10.34599 -10.32208 -10.30065 -6.80523 -1.27655 -1.19162 -1.15058 -1.03248 -0.88534 -0.85675 -0.79436 -0.74848 -0.69897 -0.66937 -0.63639 -0.59636 -0.59241 -0.59070 -0.58262 -0.55069 -0.53533 -0.51874 -0.50684 -0.48009 -0.45866 -0.42294 -0.41524 -0.40922 -0.38032 -0.37729 -0.31380 0.03093 0.03711 0.04889 0.05853 0.06024 0.06864 0.07552 0.08119 0.08633 0.08810 0.09467 0.09974 0.11045 0.11359 0.11650 0.12114 0.12862 0.13802 0.14595 0.15503 0.15626 0.15781 0.16132 0.16988 0.17107 0.17701 0.18187 0.18986 0.20212 0.20362 0.20790 0.21251 0.21535 0.22640 0.23366 0.23810 0.23977 0.24849 0.25554 0.26085 0.26654 0.26886 0.28376 0.28983 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2.33337 2.35356 2.46404 2.48972 2.49438 2.53556 2.54642 2.56589 2.59487 2.64195 2.65026 2.65365 2.66757 2.69247 2.71374 2.71993 2.74169 2.74924 2.78790 2.80742 2.86946 2.89082 2.90894 2.91784 2.93358 2.94491 2.97470 2.98846 3.00314 3.06375 3.09120 3.10043 3.12032 3.13598 3.17803 3.19328 3.22335 3.26405 3.30573 3.36584 3.44240 3.49411 3.58732 3.59289 3.64822 3.67217 3.73920 3.81376 3.86702 3.88947 3.89759 3.92675 4.02549 4.05041 4.08498 4.15669 4.16913 4.70125 4.80574 5.05863 5.11256 5.15842 5.22954 5.39947 5.45532 5.76870 5.97724 14.88027 23.90066 23.97327 23.98981 24.06876 24.31123 35.60369 35.78553 50.02564 50.08365 33 34 35 36 37 38 39 40 41 42 O|O|O|O|O|V|V|V|V|V -0.41524 -0.40922 -0.38032 -0.37729 -0.31380 0.03093 0.03711 0.04889 0.05853 0.06024 0.00031 -0.00052 0.00222 0.00012 0.00005 -0.00367 -0.01979 -0.00768 0.00966 -0.00719 0.00050 -0.00084 0.00361 0.00020 0.00005 -0.00584 -0.03183 -0.01243 0.01580 -0.01169 0.01167 -0.00902 0.01981 0.00911 0.00002 0.00048 0.01816 0.01789 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0.05454 1.08452 0.90868 0.36722 0.29685 0.30647 0.99831 0.76531 0.65344 0.66735 0.82335 0.61462 0.39815 0.40122 -0.14427 -0.02882 -0.01026 -0.05686 0.00581 0.00190 0.00299 0.00364 0.00133 1.10486 0.88452 0.14997 0.24990 0.20616 0.78947 0.38183 0.53567 0.45741 0.42219 0.22628 0.18691 0.05721 0.03268 0.00280 0.03969 0.00632 0.07969 0.03850 0.03743 0.02353 0.01327 1.08457 0.90867 0.27676 0.34938 0.33749 1.01211 0.59575 0.72134 0.70103 0.86385 0.47776 0.46582 0.43238 -0.00883 -0.00137 -0.01780 0.01004 0.00396 0.00330 0.00617 0.00214 0.00246 0.26845 0.48537 0.02598 -0.01721 0.00325 0.01719 0.00167 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 O C O H -0.430521 -0.106068 0.251201 -0.154892 0.063446 -0.086953 -0.174768 0.299708 -0.082227 0.246375 0.214147 0.181841 -0.055165 -0.052462 -0.114757 -0.060928 0.073720 -0.227004 0.215308 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 17 18 C C C N N B C O C O 0.211843 0.145133 -0.154892 0.063446 0.212755 -0.364623 -0.114757 -0.060928 0.289028 -0.227004 -0.00000 114.741 12.202 120.562 -11.216 -18.845 90.936 105.996 2.550 113.471 -7.505 -8.453 88.755 -1282.7242 0.0007 0.0008 0.0009 4.3935 14.7441 21.4745 49.5227 110.9193 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 -1282.7242 49.0725 110.8763 122.1875 156.1078 203.8320 210.6152 261.7159 297.4893 339.4031 378.8993 563.1907 615.6493 629.1171 641.3062 678.3128 765.0436 834.9359 856.9433 891.5869 971.7216 985.7661 1018.6929 1054.4753 1075.7658 1114.8049 1124.1085 1152.6771 1174.2714 1204.3819 1220.6281 1279.0195 1295.3203 1392.7073 1396.2791 1460.3835 1493.1616 1505.6245 1546.7562 1577.4777 1628.4051 1853.1544 1858.5902 1887.0771 2486.5715 2534.8220 3074.2721 3125.8243 3159.1548 3176.9946 3290.9567 1.0736 6.9497 1.5510 1.9714 2.8498 2.2855 2.1905 1.5143 2.8117 5.8949 4.5331 3.7563 4.4632 3.3165 5.2782 6.3918 1.3238 4.2011 9.9558 1.8308 1.0506 1.4606 6.2051 1.6127 1.9949 3.7085 1.0939 1.3162 1.1928 1.3938 2.1872 3.1549 1.9694 4.2190 1.1783 1.2771 1.0377 1.1853 3.8428 5.0686 5.1827 1.7074 2.3132 1.1043 1.0557 1.1194 1.0332 1.0980 1.1059 1.1054 1.0997 1.0408 0.0099 0.0112 0.0173 0.0409 0.0559 0.0572 0.0611 0.1466 0.4001 0.3834 0.7020 0.9967 0.7734 1.2790 1.7327 0.4565 1.7255 4.3075 0.8575 0.5845 0.8362 3.7939 1.0565 1.3602 2.7155 0.8144 1.0303 0.9691 1.1912 1.9200 3.0408 1.9469 4.8215 1.3535 1.6048 1.3631 1.5831 5.4168 7.4314 8.0971 3.4546 4.7080 2.3168 3.8460 4.2376 5.7532 6.3210 6.5032 6.5734 7.0173 4323.1126 4.2149 1.5086 1.6789 1.2900 9.9840 9.6085 5.8505 4.7819 2.0192 8.9886 7.3560 11.6764 7.1777 6.1422 9.3576 46.0673 28.5892 17.1395 1.8874 1.5737 73.4363 41.1412 0.5884 73.7418 313.0975 53.4546 4.9644 21.2313 43.6926 194.0556 36.5426 138.8601 30.0889 4.6145 6.9448 22.7416 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