Gaussian 16 GINC-KIMIK2169 LMORAN ch3ash2-sch2ch3-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 13-Aug-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 15 15 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FTS #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) nosymm empiricaldispersion=gd3 143.0187 -1 1 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHS1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-8440.inp" -scrdir="/scratch/" mem=20000MB nprocshared=12 #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) 1/5=1,8=4,10=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=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 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 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=4,10=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=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/5=1,8=4,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3ash2-sch2ch3-ts_6311+Gd_ch2cl2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 1 1 1 1 1 32 12 1 1 12 1 1 1 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 74.9215955 0 1 1 1 1 1 0 0 1 1 0 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 3 5 6 7 8 8 8 11 11 11 2 3 4 7 15 10 14 15 15 8 9 10 11 12 13 14 1.0753 1.0734 1.0747 2.4153 2.612 2.4376 2.493 1.4308 1.4307 1.8463 1.0949 1.0962 1.5271 1.0944 1.098 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 1 1 1 7 7 7 9 9 10 2 8 8 8 12 12 13 3 1 1 5 1 1 1 1 1 1 1 1 1 2 3 7 8 8 8 8 8 8 10 11 11 11 11 11 11 14 15 15 15 3 4 7 15 4 7 15 7 15 10 14 8 9 10 11 10 11 11 8 12 13 14 13 14 14 11 5 6 6 120.0559 119.8503 90.815 87.7047 119.6589 93.4252 87.9031 92.3344 87.8197 118.3115 107.4494 94.8741 107.7292 108.7051 114.3265 106.4358 109.6911 109.6426 101.0046 111.046 110.9401 111.3621 107.9846 107.6924 107.6558 124.6421 92.204 92.0907 93.1075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 7 7 1 1 15 15 2 2 -1 -2 178.5196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3243 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3 4 7 15 2 4 7 15 2 3 4 8 8 2 2 3 3 4 4 1 1 1 1 1 7 9 11 7 7 7 9 9 9 10 10 10 8 12 13 1 1 1 1 1 1 1 1 1 1 1 7 7 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 2 2 2 2 3 3 3 3 7 7 7 15 15 15 15 15 15 15 15 10 14 8 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 10 10 10 10 14 14 14 14 8 8 8 5 6 5 6 5 6 5 6 8 11 9 10 11 2 2 2 12 13 14 12 13 14 12 13 14 3 3 3 73.2137 -114.3779 -21.2176 159.4581 -34.0374 153.5397 58.8914 -120.1676 39.0637 -81.1113 158.983 -152.6907 114.1177 168.3463 75.1538 -71.4517 -164.6441 48.3448 -44.8477 -7.6122 -57.9321 -167.1967 -52.2447 70.612 40.5629 156.3531 -85.0725 59.2987 179.396 -60.7114 -61.8147 58.2826 178.1752 -178.3543 -58.257 61.6356 35.2626 -86.7107 157.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 1.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Berny optimization. saddle point Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02897 0.00026 0.00043 0.00068 0.00201 0.00257 0.01014 0.01910 0.02280 0.02375 0.02526 0.03187 0.03249 0.03823 0.03917 0.04035 0.04187 0.04805 0.05014 0.05183 0.05745 0.06537 0.06725 0.08372 0.08848 0.11119 0.12228 0.16681 0.18725 0.26649 0.26720 0.29959 0.30671 0.32388 0.32736 0.33536 0.35722 0.37147 0.38112 2.011479525e-12 0.00000000e+00 Linear search 1 2 0.00014918 0.00000004 0.00000003 0.00000001 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 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.03253 2.02898 2.03064 4.59970 5.07610 4.61038 4.77830 2.90793 2.90807 3.48926 2.06917 2.07142 2.88580 2.06817 2.07500 2.06697 2.09652 2.09095 1.58211 1.53110 2.08879 1.62813 1.53929 1.61173 1.53245 2.08688 1.81672 1.65358 1.88071 1.89792 1.99484 1.85749 1.91410 1.91359 1.74777 1.93800 1.93664 1.94335 1.88465 1.87929 1.87932 2.17570 1.59894 1.58925 1.59799 3.11321 3.12824 1.33385 -1.93429 -0.30983 2.84512 -0.56082 2.70716 1.05639 -2.06739 0.62854 -1.46972 2.72054 -2.78409 1.90075 2.87237 1.27384 -1.31211 -2.91064 0.77878 -0.81975 -0.22111 -1.07524 -2.93378 -0.92710 1.21723 0.74488 2.76660 -1.44761 1.03494 3.13115 -1.05899 -1.07887 1.01734 3.11039 -3.11244 -1.01623 1.07682 0.64386 -1.48446 2.77051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00006 -0.00004 0.00041 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00012 -0.00035 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00000 0.00002 0.00000 0.00035 0.00037 0.00036 0.00036 0.00018 0.00016 0.00017 0.00016 -0.00032 -0.00032 -0.00032 -0.00023 -0.00023 0.00008 0.00009 0.00008 0.00009 0.00009 0.00009 -0.00052 -0.00036 -0.00008 -0.00008 -0.00008 0.00019 0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00017 0.00017 0.00000 0.00000 -0.00000 0.00005 0.00006 -0.00004 0.00041 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00012 -0.00035 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00000 0.00002 0.00000 0.00035 0.00037 0.00036 0.00036 0.00018 0.00016 0.00017 0.00016 -0.00032 -0.00032 -0.00032 -0.00023 -0.00023 0.00008 0.00009 0.00008 0.00009 0.00009 0.00009 -0.00052 -0.00036 -0.00008 -0.00008 -0.00008 0.00019 0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00017 0.00017 2.03254 2.02898 2.03064 4.59975 5.07616 4.61034 4.77870 2.90790 2.90805 3.48926 2.06917 2.07141 2.88580 2.06817 2.07500 2.06697 2.09652 2.09095 1.58210 1.53113 2.08880 1.62812 1.53929 1.61172 1.53245 2.08700 1.81637 1.65358 1.88071 1.89792 1.99483 1.85750 1.91411 1.91358 1.74767 1.93800 1.93664 1.94335 1.88465 1.87929 1.87932 2.17567 1.59892 1.58927 1.59799 3.11323 3.12824 1.33420 -1.93391 -0.30947 2.84548 -0.56064 2.70731 1.05656 -2.06723 0.62822 -1.47004 2.72022 -2.78432 1.90052 2.87245 1.27392 -1.31202 -2.91055 0.77887 -0.81966 -0.22163 -1.07560 -2.93387 -0.92718 1.21715 0.74507 2.76680 -1.44742 1.03494 3.13115 -1.05898 -1.07887 1.01735 3.11039 -3.11244 -1.01623 1.07682 0.64403 -1.48429 2.77068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000545 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.770612e-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 1 2 3 5 6 7 8 8 8 11 11 11 2 3 4 7 15 10 14 15 15 8 9 10 11 12 13 14 1.0756 1.0737 1.0746 2.4341 2.6862 2.4397 2.5286 1.5388 1.5389 1.8464 1.095 1.0961 1.5271 1.0944 1.098 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 1 1 1 7 7 7 9 9 10 2 8 8 8 12 12 13 3 1 1 5 1 1 1 1 1 1 1 1 1 2 3 7 8 8 8 8 8 8 10 11 11 11 11 11 11 14 15 15 15 3 4 7 15 4 7 15 7 15 10 14 8 9 10 11 10 11 11 8 12 13 14 13 14 14 11 5 6 6 120.1216 119.8028 90.648 87.7257 119.6791 93.2848 88.1949 92.3451 87.8027 119.5693 104.0903 94.743 107.7568 108.7426 114.2957 106.4266 109.6701 109.6405 100.1401 111.0391 110.9614 111.346 107.9825 107.6752 107.6769 124.6583 91.6125 91.0573 91.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 7 1 15 2 -1 178.3737 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 4 7 15 2 4 7 15 2 3 4 8 8 2 2 3 3 4 4 1 1 1 1 1 7 9 11 7 7 7 9 9 9 10 10 10 8 12 1 1 1 1 1 1 1 1 1 1 1 7 7 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 2 2 2 2 3 3 3 3 7 7 7 15 15 15 15 15 15 15 15 10 14 8 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 10 10 10 10 14 14 14 14 8 8 8 5 6 5 6 5 6 5 6 8 11 9 10 11 2 2 2 12 13 14 12 13 14 12 13 14 3 3 76.4237 -110.8264 -17.7517 163.0134 -32.1325 155.1086 60.5267 -118.4524 36.0126 -84.2089 155.8756 -159.5165 108.9049 164.5745 72.9856 -75.1783 -166.7672 44.6209 -46.968 -12.6688 -61.6066 -168.0935 -53.1187 69.7422 42.6787 158.5147 -82.9421 59.2975 179.4017 -60.6754 -61.8148 58.2894 178.2123 -178.3299 -58.2257 61.6972 36.8903 -85.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0092635510 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.0187 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHS1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; 0.000000 1.075251 0.000000 1.073435 1.861341 0.000000 1.074683 1.860492 1.857119 0.000000 3.026043 3.618315 3.020590 2.837752 0.000000 3.023574 3.046559 3.611501 2.811031 2.077494 0.000000 2.415317 2.657780 2.701077 2.683310 5.294058 5.264573 0.000000 3.162319 2.857228 3.297468 3.881784 6.130737 5.894296 1.846272 0.000000 4.178753 3.864423 4.344716 4.789146 7.179805 6.880143 2.416342 1.094908 0.000000 3.095862 2.437629 3.461819 3.844179 5.989933 5.416482 2.430716 1.096171 1.754876 0.000000 3.562317 3.392320 3.242095 4.479815 6.178851 6.294720 2.839677 1.527133 2.158185 2.158509 0.000000 4.107889 4.177348 3.624046 4.920676 6.615529 6.992810 3.050416 2.174911 2.520158 3.074894 1.094402 0.000000 4.443429 4.082741 4.164408 5.410471 6.976043 6.955675 3.809879 2.176314 2.497990 2.497714 1.098018 1.773533 0.000000 2.995332 2.901932 2.492963 4.005047 5.293684 5.551424 3.066968 2.178377 3.076363 2.523248 1.093764 1.766805 1.769313 0.000000 2.611971 2.784528 2.787379 2.786351 1.430769 1.430716 5.026782 5.489334 6.556431 5.140961 5.552361 6.191106 6.201166 4.656772 0.000000 4.4712557 0.5502806 0.5050350 -48.03425 -10.16532 -10.15771 -10.13529 -7.84055 -6.90702 -5.80421 -5.79958 -5.79618 -4.96782 -4.96466 -4.96137 -1.55478 -1.55239 -1.54929 -1.54728 -1.54658 -0.74742 -0.66750 -0.62737 -0.56670 -0.53689 -0.42662 -0.40497 -0.40004 -0.38753 -0.35168 -0.33084 -0.32662 -0.28359 -0.25216 -0.22364 -0.17176 -0.13614 0.00443 0.01236 0.03354 0.04056 0.04206 0.05130 0.05755 0.06083 0.07189 0.07396 0.08594 0.08882 0.09605 0.10110 0.10991 0.11810 0.12425 0.12677 0.13237 0.15034 0.15280 0.15891 0.18049 0.19746 0.20583 0.21721 0.23380 0.24244 0.25484 0.26763 0.27407 0.28133 0.30847 0.32092 0.32566 0.35866 0.36821 0.37571 0.38105 0.41154 0.41372 0.43001 0.43602 0.44119 0.45652 0.47501 0.48077 0.50829 0.51480 0.54124 0.56998 0.58794 0.62630 0.63940 0.65975 0.66479 0.68025 0.68229 0.69885 0.70437 0.72176 0.76326 0.76877 0.78122 0.83382 0.89139 0.91309 0.92952 0.94180 0.97845 1.00854 1.08013 1.15879 1.25660 1.29007 1.34824 1.37150 1.48153 1.56023 1.57788 1.59809 1.60978 1.65235 1.66723 1.67786 1.69637 1.71383 1.71870 1.77172 1.80554 1.90472 1.93794 1.95104 2.04841 2.40362 2.42139 2.45183 2.45879 2.51215 2.51945 2.52904 2.56047 2.60237 2.66657 2.69226 2.70074 2.72676 2.80738 2.87530 2.94297 2.97011 3.08582 3.14820 3.15662 3.16342 3.19965 3.22877 3.80153 6.12565 6.12766 6.18509 6.41222 7.93611 17.40182 17.47206 17.49580 23.45758 23.47898 23.68382 47.92594 189.10535 243.15327 243.15428 243.18798 901.25946 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H H H H S C H H C H H H As -0.919816 0.300113 0.305774 0.304924 0.015471 0.015729 -0.430842 -0.264246 0.243825 0.234735 -1.034114 0.245487 0.227578 0.251377 -0.495994 -1.00000 -1.2416 0.2593 -1.0866 1.6701 -96.4573 -72.5611 -59.5586 21.1209 -6.2126 1.6827 -20.2650 3.6312 16.6337 21.1209 -6.2126 1.6827 -162.4524 -64.5459 12.0744 -53.8369 -14.9214 -9.6003 -54.4298 -17.9023 9.6793 0.4147 -2634.8005 -544.7025 -174.5253 272.3931 -4.2010 180.7693 31.6121 53.8796 30.3084 -584.5160 -439.2034 -111.2065 27.4838 13.0568 47.0675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.0187 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHS1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; 0.000000 1.075570 0.000000 1.073691 1.862454 0.000000 1.074569 1.860223 1.857433 0.000000 3.133049 3.731892 3.152718 2.897335 0.000000 3.120282 3.113449 3.730959 2.900400 2.205650 0.000000 2.434059 2.672211 2.716054 2.700628 5.403670 5.358287 0.000000 3.174463 2.845233 3.339200 3.881447 6.272457 5.947593 1.846436 0.000000 4.194519 3.864350 4.381859 4.792942 7.316476 6.932610 2.416910 1.094960 0.000000 3.114299 2.439707 3.518942 3.833454 6.131181 5.445520 2.431363 1.096146 1.754791 0.000000 3.555904 3.338377 3.276531 4.477328 6.339682 6.344305 2.839306 1.527100 2.157928 2.158434 0.000000 4.097921 4.123813 3.638945 4.926652 6.770742 7.059813 3.049757 2.174815 2.519754 3.074787 1.094428 0.000000 4.437899 4.028791 4.205395 5.403153 7.142888 6.984862 3.809850 2.176570 2.498042 2.497775 1.098041 1.773550 0.000000 2.977976 2.825696 2.528565 3.996817 5.461150 5.598478 3.065882 2.178167 3.076085 2.523345 1.093792 1.766655 1.769593 0.000000 2.686155 2.853591 2.861215 2.854609 1.538808 1.538887 5.119586 5.570742 6.641273 5.227066 5.607065 6.241020 6.249130 4.698085 0.000000 4.4296987 0.5333355 0.4904475 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 15 MxSgA2= 15. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0092686620 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0092733156 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0092787879 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0092851591 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0092923466 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0093003286 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0093093063 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0093203080 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0093241962 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0093306557 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0093450556 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0093398164 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0093409501 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 1.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -2754.18612866112 -2754.30398742430 -0.117858763180 -2754.47998460041 -0.175997176113 -2754.51205865829 -0.032074057885 -2754.51892631708 -0.006867658790 -2754.51910391394 -0.000177596854 -2754.51913783548 -0.000033921544 -2754.51914143730 -0.000003601815 -2754.51914178895 -0.000000351653 -2754.51914179734 -0.000000008391 -2754.51914180054 -0.000000003193 -2754.51914180092 -0.000000000387 -2754.51914180094 -0.000000000016 -2754.51914180094 -0.000000000005 -2754.51914180 14 2.750619176036e+03 -7.311228241290e+03 1.443882919520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2621370734 LenY= 2621337532 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4625 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=127984838. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2621440000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 1.10D-14 2.08D-09 XBig12= 1.98D-01 3.33D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.10D-14 2.08D-09 XBig12= 3.17D-02 3.78D-02. 42 vectors produced by pass 2 Test12= 1.10D-14 2.08D-09 XBig12= 1.34D-03 8.20D-03. 42 vectors produced by pass 3 Test12= 1.10D-14 2.08D-09 XBig12= 1.02D-05 4.85D-04. 42 vectors produced by pass 4 Test12= 1.10D-14 2.08D-09 XBig12= 2.40D-08 1.92D-05. 31 vectors produced by pass 5 Test12= 1.10D-14 2.08D-09 XBig12= 2.93D-11 5.77D-07. 1 vectors produced by pass 6 Test12= 1.10D-14 2.08D-09 XBig12= 4.21D-14 3.70D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 2.08D-09 XBig12= 1.08D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 243 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 388.734 -110.609 191.826 12.718 -11.855 139.381 -4.88467106e-01 1.02016753e-01 -4.27489818e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 1 1 1 1 1 16 6 1 1 6 1 1 1 33 -0.005329226 0.002371136 -0.000273532 0.001211931 -0.000571722 0.000087717 0.001152484 -0.000622927 0.000070043 0.001230620 -0.000317172 0.000041258 -0.011189757 -0.013267848 0.038726143 -0.016218698 -0.034460289 -0.018747660 0.003675714 -0.001962786 0.000467008 0.000099200 -0.000418273 0.000250026 0.000058570 0.000248877 -0.000162573 -0.000076624 0.000128076 -0.000114886 0.000000138 0.000012683 -0.000153258 0.000001591 -0.000011113 0.000012553 0.000042638 0.000102460 -0.000016038 -0.000016207 0.000010042 0.000015321 0.025357626 0.048758857 -0.020202122 0.048758857 0.012551039 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -2754.52734128105 -2754.52734172349 -0.000000442437 -2754.52734172878 -0.000000005287 -2754.52734172910 -0.000000000326 -2754.52734172937 -0.000000000271 -2754.52734172938 -0.000000000007 -2754.52734173 6 2.750366234692e+03 -7.300048587052e+03 1.438325155998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2621370734 LenY= 2621337532 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G16/g16/l716.exe) PT7173.100S 2020-08-13T11:50:08.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 8 11 15 C S C C As -0.009005 -0.430842 0.214314 -0.309672 -0.464794 -1.00000 -48.04171 -10.16847 -10.15902 -10.13595 -7.84419 -6.91325 -5.80780 -5.80340 -5.79972 -4.97400 -4.97106 -4.96708 -1.55990 -1.55849 -1.55493 -1.55268 -1.55236 -0.74858 -0.66702 -0.62849 -0.55123 -0.53764 -0.42770 -0.40561 -0.40085 -0.38858 -0.35259 -0.33118 -0.31235 -0.28509 -0.25260 -0.22592 -0.17394 -0.13896 -0.00087 0.00969 0.03237 0.03958 0.04136 0.04806 0.05468 0.06027 0.06271 0.07334 0.08336 0.08588 0.09533 0.09976 0.10806 0.11736 0.12305 0.12528 0.13083 0.14181 0.15080 0.15657 0.17867 0.19539 0.20505 0.21772 0.23199 0.24131 0.25019 0.26600 0.27302 0.27940 0.30972 0.32403 0.32730 0.35913 0.36702 0.37593 0.38104 0.40374 0.41245 0.42790 0.43243 0.44122 0.45250 0.47396 0.47902 0.49137 0.51349 0.53767 0.56456 0.56662 0.62224 0.62817 0.65866 0.66135 0.67848 0.67967 0.69735 0.70247 0.71629 0.73780 0.76004 0.77632 0.83043 0.88552 0.91120 0.92703 0.93935 0.97348 1.00644 1.07821 1.15223 1.25509 1.28646 1.34333 1.36910 1.49251 1.55925 1.57780 1.59336 1.60844 1.65074 1.66113 1.67374 1.68948 1.70174 1.71292 1.76929 1.80424 1.90082 1.92758 1.94919 2.04738 2.39022 2.42940 2.44703 2.46702 2.50993 2.51888 2.52791 2.55800 2.60198 2.66256 2.68620 2.69576 2.71982 2.83909 2.89667 2.93258 2.95720 3.08451 3.14575 3.15403 3.16192 3.19698 3.22516 3.80018 6.11972 6.12090 6.17119 6.38084 7.93132 17.39828 17.46517 17.49219 23.45665 23.47189 23.68225 47.89684 189.09977 243.14151 243.14635 243.17065 901.22327 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H H H H S C H H C H H H As -0.908145 0.301417 0.306207 0.306039 -0.006347 -0.006355 -0.417011 -0.272829 0.244832 0.237612 -1.028101 0.245873 0.228249 0.252667 -0.484107 -1.00000 -2.07477688e-01 1.17612816e-01 -5.34978476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5274 0.2989 -1.3598 1.4888 -97.5243 -72.2371 -59.8349 20.7903 -5.9085 1.2137 -20.9922 4.2950 16.6972 20.7903 -5.9085 1.2137 -151.3382 -68.5034 9.0432 -51.8606 -17.9382 -12.3180 -52.6190 -18.8781 7.7456 1.4812 -2698.7448 -557.8619 -180.3138 286.5242 -0.6745 191.6498 29.6276 57.7485 29.0465 -595.8549 -450.0229 -113.2652 25.5085 15.8345 50.1524 0 -2754.5273417 9.616E-9 6.483E-6 -15.6072057,3.1932217,12.413984,15.4571136,-4.392817,0.9023456 C01 [X(C3H10As1S1)] 0.6735101 1.0513612 -0.6834207 -0.000000448 0.000003231 0.000002330 0.000002124 -0.000006248 0.000000529 -0.000002247 0.000009222 -0.000003096 -0.000000011 0.000004783 0.000009159 -0.000001953 0.000012223 -0.000011694 0.000002736 -0.000004516 -0.000000685 0.000001468 0.000004562 0.000016432 0.000001420 -0.000004681 0.000007119 0.000002440 -0.000006274 0.000012840 0.000003542 -0.000012680 0.000005938 -0.000000779 0.000000120 -0.000004663 -0.000002202 0.000008666 -0.000003401 0.000000587 -0.000005863 -0.000009306 -0.000001076 0.000001754 -0.000010608 -0.000005600 -0.000004299 -0.000010896 143.0187 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHS1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2169 LMORAN ch3ash2-sch2ch3-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.0187 AuxInfo=1/0/N:11,8,7;1;15/CRV:3.1;1.3;1.2/rA:15C3HHHHHS1CHHCHHHAs2/rB:s1;s1;s1;;;;s7;s8;s8;s8;s11;s11;s11;s5s6;/rC:;;;;;;;;;;;;;;; ch3ash2-sch2ch3-ts_6311+Gd_ch2cl2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 1 1 1 1 1 32 12 1 1 12 1 1 1 75 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 74.9215955 0 1 1 1 1 1 0 0 1 1 0 1 1 1 3 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 25.0800000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-8441.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 3 5 6 7 8 8 8 11 11 11 2 3 4 7 15 10 14 15 15 8 9 10 11 12 13 14 1.0756 1.0737 1.0746 2.4341 2.6862 2.4397 2.5286 1.5388 1.5389 1.8464 1.095 1.0961 1.5271 1.0944 1.098 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 1 1 1 7 7 7 9 9 10 2 8 8 8 12 12 13 3 1 1 5 1 1 1 1 1 1 1 1 1 2 3 7 8 8 8 8 8 8 10 11 11 11 11 11 11 14 15 15 15 3 4 7 15 4 7 15 7 15 10 14 8 9 10 11 10 11 11 8 12 13 14 13 14 14 11 5 6 6 120.1216 119.8028 90.648 87.7257 119.6791 93.2848 88.1949 92.3451 87.8027 119.5693 104.0903 94.743 107.7568 108.7426 114.2957 106.4266 109.6701 109.6405 100.1401 111.0391 110.9614 111.346 107.9825 107.6752 107.6769 124.6583 91.6125 91.0573 91.5582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 7 7 1 1 15 15 2 2 -1 -2 178.3737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2349 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3 4 7 15 2 4 7 15 2 3 4 8 8 2 2 3 3 4 4 1 1 1 1 1 7 9 11 7 7 7 9 9 9 10 10 10 8 12 13 1 1 1 1 1 1 1 1 1 1 1 7 7 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 2 2 2 2 3 3 3 3 7 7 7 15 15 15 15 15 15 15 15 10 14 8 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 10 10 10 10 14 14 14 14 8 8 8 5 6 5 6 5 6 5 6 8 11 9 10 11 2 2 2 12 13 14 12 13 14 12 13 14 3 3 3 76.4237 -110.8264 -17.7517 163.0134 -32.1325 155.1086 60.5267 -118.4524 36.0126 -84.2089 155.8756 -159.5165 108.9049 164.5745 72.9856 -75.1783 -166.7672 44.6209 -46.968 -12.6688 -61.6066 -168.0935 -53.1187 69.7422 42.6787 158.5147 -82.9421 59.2975 179.4017 -60.6754 -61.8148 58.2894 178.2123 -178.3299 -58.2257 61.6972 36.8903 -85.0531 158.7386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02802 0.00022 0.00037 0.00074 0.00203 0.00265 0.01037 0.01785 0.02006 0.02334 0.02487 0.03031 0.03100 0.03374 0.03883 0.03989 0.04178 0.04774 0.04854 0.05019 0.05269 0.05867 0.06717 0.08366 0.08877 0.11088 0.12229 0.16101 0.16222 0.16729 0.26665 0.30021 0.30554 0.32390 0.32755 0.33532 0.35664 0.37180 0.38200 R4 R5 D1 D6 D5 1 -0.60088 0.59855 0.20245 0.19759 -0.19251 D2 A3 A9 A7 A6 Angle between quadratic step and forces= 84.17 degrees. 1 2 0.00019116 0.00000005 0.00000004 0.00000001 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 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.03253 2.02898 2.03064 4.59970 5.07610 4.61038 4.77830 2.90793 2.90807 3.48926 2.06917 2.07142 2.88580 2.06817 2.07500 2.06697 2.09652 2.09095 1.58211 1.53110 2.08879 1.62813 1.53929 1.61173 1.53245 2.08688 1.81672 1.65358 1.88071 1.89792 1.99484 1.85749 1.91410 1.91359 1.74777 1.93800 1.93664 1.94335 1.88465 1.87929 1.87932 2.17570 1.59894 1.58925 1.59799 3.11321 3.12824 1.33385 -1.93429 -0.30983 2.84512 -0.56082 2.70716 1.05639 -2.06739 0.62854 -1.46972 2.72054 -2.78409 1.90075 2.87237 1.27384 -1.31211 -2.91064 0.77878 -0.81975 -0.22111 -1.07524 -2.93378 -0.92710 1.21723 0.74488 2.76660 -1.44761 1.03494 3.13115 -1.05899 -1.07887 1.01734 3.11039 -3.11244 -1.01623 1.07682 0.64386 -1.48446 2.77051 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00008 -0.00002 0.00044 -0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00013 -0.00039 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 0.00003 -0.00000 0.00002 0.00000 0.00040 0.00042 0.00041 0.00041 0.00021 0.00018 0.00020 0.00018 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00060 -0.00042 -0.00010 -0.00010 -0.00010 0.00022 0.00023 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00020 0.00020 0.00020 0.00000 0.00000 -0.00000 0.00006 0.00008 -0.00002 0.00044 -0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00013 -0.00039 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 0.00003 -0.00000 0.00002 0.00000 0.00040 0.00042 0.00041 0.00041 0.00021 0.00018 0.00020 0.00018 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00060 -0.00042 -0.00010 -0.00010 -0.00010 0.00022 0.00023 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00020 0.00020 0.00020 2.03254 2.02898 2.03064 4.59976 5.07618 4.61036 4.77874 2.90790 2.90805 3.48926 2.06917 2.07141 2.88580 2.06817 2.07500 2.06697 2.09652 2.09095 1.58210 1.53113 2.08880 1.62812 1.53928 1.61172 1.53245 2.08701 1.81633 1.65358 1.88071 1.89792 1.99483 1.85749 1.91411 1.91359 1.74765 1.93800 1.93664 1.94335 1.88465 1.87929 1.87932 2.17566 1.59891 1.58928 1.59799 3.11323 3.12824 1.33425 -1.93386 -0.30942 2.84553 -0.56061 2.70734 1.05659 -2.06720 0.62818 -1.47008 2.72018 -2.78445 1.90039 2.87236 1.27384 -1.31211 -2.91064 0.77878 -0.81974 -0.22171 -1.07566 -2.93389 -0.92720 1.21713 0.74511 2.76683 -1.44739 1.03494 3.13115 -1.05898 -1.07887 1.01735 3.11040 -3.11244 -1.01623 1.07682 0.64406 -1.48426 2.77071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000647 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.654193e-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 1 2 3 5 6 7 8 8 8 11 11 11 2 3 4 7 15 10 14 15 15 8 9 10 11 12 13 14 1.0756 1.0737 1.0746 2.4341 2.6862 2.4397 2.5286 1.5388 1.5389 1.8464 1.095 1.0961 1.5271 1.0944 1.098 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 1 1 1 7 7 7 9 9 10 2 8 8 8 12 12 13 3 1 1 5 1 1 1 1 1 1 1 1 1 2 3 7 8 8 8 8 8 8 10 11 11 11 11 11 11 14 15 15 15 3 4 7 15 4 7 15 7 15 10 14 8 9 10 11 10 11 11 8 12 13 14 13 14 14 11 5 6 6 120.1216 119.8028 90.648 87.7257 119.6791 93.2848 88.1949 92.3451 87.8027 119.5693 104.0903 94.743 107.7568 108.7426 114.2957 106.4266 109.6701 109.6405 100.1401 111.0391 110.9614 111.346 107.9825 107.6752 107.6769 124.6583 91.6125 91.0573 91.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 7 1 15 2 -1 178.3737 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 4 7 15 2 4 7 15 2 3 4 8 8 2 2 3 3 4 4 1 1 1 1 1 7 9 11 7 7 7 9 9 9 10 10 10 8 12 1 1 1 1 1 1 1 1 1 1 1 7 7 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 2 2 2 2 3 3 3 3 7 7 7 15 15 15 15 15 15 15 15 10 14 8 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 10 10 10 10 14 14 14 14 8 8 8 5 6 5 6 5 6 5 6 8 11 9 10 11 2 2 2 12 13 14 12 13 14 12 13 14 3 3 76.4237 -110.8264 -17.7517 163.0134 -32.1325 155.1086 60.5267 -118.4524 36.0126 -84.2089 155.8756 -159.5165 108.9049 164.5745 72.9856 -75.1783 -166.7672 44.6209 -46.968 -12.6688 -61.6066 -168.0935 -53.1187 69.7422 42.6787 158.5147 -82.9421 59.2975 179.4017 -60.6754 -61.8148 58.2894 178.2123 -178.3299 -58.2257 61.6972 36.8903 -85.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0093409501 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.075570 0.000000 1.073691 1.862454 0.000000 1.074569 1.860223 1.857433 0.000000 3.133049 3.731892 3.152718 2.897335 0.000000 3.120282 3.113449 3.730959 2.900400 2.205650 0.000000 2.434059 2.672211 2.716054 2.700628 5.403670 5.358287 0.000000 3.174463 2.845233 3.339200 3.881447 6.272457 5.947593 1.846436 0.000000 4.194519 3.864350 4.381859 4.792942 7.316476 6.932610 2.416910 1.094960 0.000000 3.114299 2.439707 3.518942 3.833454 6.131181 5.445520 2.431363 1.096146 1.754791 0.000000 3.555904 3.338377 3.276531 4.477328 6.339682 6.344305 2.839306 1.527100 2.157928 2.158434 0.000000 4.097921 4.123813 3.638945 4.926652 6.770742 7.059813 3.049757 2.174815 2.519754 3.074787 1.094428 0.000000 4.437899 4.028791 4.205395 5.403153 7.142888 6.984862 3.809850 2.176570 2.498042 2.497775 1.098041 1.773550 0.000000 2.977976 2.825696 2.528565 3.996817 5.461150 5.598478 3.065882 2.178167 3.076085 2.523345 1.093792 1.766655 1.769593 0.000000 2.686155 2.853591 2.861215 2.854609 1.538808 1.538887 5.119586 5.570742 6.641273 5.227066 5.607065 6.241020 6.249130 4.698085 0.000000 4.4296987 0.5333355 0.4904475 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 1.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -2754.52734172939 -2754.52734173 1 2.750366234336e+03 -7.300048586595e+03 1.438325155898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2621370734 LenY= 2621337532 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4625 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=127984838. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2621440000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.10D-14 2.08D-09 XBig12= 6.09D+02 2.32D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.10D-14 2.08D-09 XBig12= 9.37D+01 2.10D+00. 45 vectors produced by pass 2 Test12= 1.10D-14 2.08D-09 XBig12= 2.89D+00 2.07D-01. 45 vectors produced by pass 3 Test12= 1.10D-14 2.08D-09 XBig12= 1.80D-02 1.83D-02. 45 vectors produced by pass 4 Test12= 1.10D-14 2.08D-09 XBig12= 3.51D-05 7.82D-04. 32 vectors produced by pass 5 Test12= 1.10D-14 2.08D-09 XBig12= 3.71D-08 2.53D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 2.08D-09 XBig12= 4.12D-11 8.07D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 2.08D-09 XBig12= 5.96D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.34D-15 Solved reduced A of dimension 264 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.478 -109.973 189.827 7.860 -8.507 135.654 398.713 -114.554 199.350 12.049 -12.389 144.168 (Enter /mnt/data/applications/G16/g16/l716.exe) PT1932S 2020-08-13T11:52:51.000+02:00 -48.04171 -10.16847 -10.15902 -10.13595 -7.84419 -6.91325 -5.80780 -5.80340 -5.79972 -4.97400 -4.97106 -4.96708 -1.55990 -1.55849 -1.55493 -1.55268 -1.55236 -0.74858 -0.66702 -0.62849 -0.55123 -0.53764 -0.42770 -0.40561 -0.40085 -0.38858 -0.35259 -0.33118 -0.31235 -0.28509 -0.25260 -0.22592 -0.17394 -0.13896 -0.00087 0.00969 0.03237 0.03958 0.04136 0.04806 0.05468 0.06027 0.06271 0.07334 0.08336 0.08588 0.09533 0.09976 0.10806 0.11736 0.12305 0.12528 0.13083 0.14181 0.15080 0.15657 0.17867 0.19539 0.20505 0.21772 0.23199 0.24131 0.25019 0.26600 0.27302 0.27940 0.30972 0.32403 0.32730 0.35913 0.36702 0.37593 0.38104 0.40374 0.41245 0.42790 0.43243 0.44122 0.45250 0.47396 0.47902 0.49137 0.51349 0.53767 0.56456 0.56662 0.62224 0.62817 0.65866 0.66135 0.67848 0.67967 0.69735 0.70247 0.71629 0.73780 0.76004 0.77632 0.83043 0.88552 0.91120 0.92703 0.93935 0.97348 1.00644 1.07821 1.15223 1.25509 1.28646 1.34333 1.36910 1.49251 1.55925 1.57780 1.59336 1.60844 1.65074 1.66113 1.67374 1.68948 1.70174 1.71292 1.76929 1.80424 1.90082 1.92758 1.94919 2.04738 2.39022 2.42940 2.44703 2.46702 2.50993 2.51888 2.52791 2.55800 2.60198 2.66256 2.68620 2.69576 2.71982 2.83909 2.89667 2.93258 2.95720 3.08451 3.14575 3.15403 3.16192 3.19698 3.22516 3.80018 6.11972 6.12090 6.17119 6.38084 7.93132 17.39828 17.46517 17.49219 23.45665 23.47189 23.68225 47.89684 189.09977 243.14151 243.14635 243.17065 901.22327 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H H H H S C H H C H H H As -0.908146 0.301417 0.306207 0.306039 -0.006347 -0.006355 -0.417010 -0.272830 0.244832 0.237612 -1.028102 0.245873 0.228249 0.252667 -0.484107 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 8 11 15 C S C C As 0.005516 -0.417010 0.209615 -0.301313 -0.496808 -1.00000 -2.07477368e-01 1.17612457e-01 -5.34977082e-01 4.16478051e+02 -1.09972678e+02 1.89826890e+02 7.86042416e+00 -8.50745472e+00 1.35654030e+02 -513.8632 -18.1812 -4.5793 -0.0084 -0.0047 0.0093 6.8389 48.0936 61.3324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -513.8622 47.3928 61.2311 83.0559 130.0994 139.6170 143.7632 201.1609 282.4602 337.9195 355.7097 369.9368 650.1004 774.2690 858.5798 890.3530 911.2416 980.3787 988.9333 1039.4139 1068.9111 1280.0094 1294.0765 1375.8860 1386.5013 1413.0631 1482.3561 1494.0943 1502.5735 2065.5878 2076.1796 2998.3970 3008.1480 3040.4897 3062.1989 3088.6803 3158.1905 3348.2684 3361.1384 12.2010 2.5384 1.1923 2.0329 1.1215 4.2066 3.0203 2.2390 1.1694 2.1848 1.2297 1.3982 4.5602 1.1459 1.0418 1.0148 1.0151 2.0129 1.0223 1.2288 1.8598 1.2151 1.2741 1.1042 1.1049 1.2289 1.0746 1.0392 1.0545 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