Gaussian 09 GINC-KIMIK6009 EGARCIA opt freq EM64L-G09RevD.01 23-Feb-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 84.0303 1 1 AuxInfo=1/0/N:5,4;1,7;14,13/CRV:2.3;;/rA:19nCHHO3CHOHHHHHOCHHHHH/rB:s1;;s3;s4;s5;s1;s5;s5;s1;s1;s4;;s13;s13;s14;s14;s14;s7;/rC:1.8104,-1.7745,.2518;1.8513,-1.2344,-.7082;-.4605,-.6965,.7943;-1.0186,-.0471,.0928;-1.9746,.5279,.9829;-1.4954,1.0329,1.8336;1.2186,-1.0045,1.2846;-2.5979,-.2844,1.367;-2.6221,1.2499,.4662;1.2846,-2.7278,.0827;2.8386,-2.0045,.5512;-.3205,.6937,-.1817;.9912,1.7027,.1708;1.923,2.1725,-.8162;1.2615,.9839,.7631;1.5889,3.1129,-1.2731;1.9656,1.4027,-1.5896;2.9194,2.3176,-.3804;1.5821,-.7628,2.1603; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28627.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosym 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=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=1,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 1 1 16 12 1 16 1 1 1 1 1 16 12 1 1 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 0 1 1 1 1 1 0 0 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 3 3 4 4 5 5 5 7 12 13 13 14 14 14 2 7 10 11 4 7 5 12 6 8 9 19 13 14 15 16 17 18 1.1023 1.4177 1.1017 1.0953 1.107 1.7761 1.4271 1.0543 1.0992 1.0936 1.0989 0.9784 1.692 1.4363 0.9699 1.0976 1.0921 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 10 4 3 3 5 4 4 4 6 6 8 1 1 3 4 12 12 14 13 13 13 16 16 17 1 1 1 1 1 1 3 4 4 4 5 5 5 5 5 5 7 7 7 12 13 13 13 14 14 14 14 14 14 7 10 11 10 11 11 7 5 12 12 6 8 9 8 9 9 3 19 19 13 14 15 15 16 17 18 17 18 18 112.5684 107.9371 107.8231 112.493 107.8647 107.9625 138.883 100.3039 104.0794 108.8364 112.074 107.5566 111.4798 108.5323 108.5948 108.5005 106.7203 129.1295 123.7415 151.4201 123.6975 84.3366 118.7694 111.6422 106.3458 111.0666 108.7258 109.1727 109.8223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 10 10 11 11 7 7 4 4 3 3 3 12 12 12 3 5 4 4 12 12 12 15 15 15 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 12 12 13 13 13 13 13 13 7 7 7 7 7 7 4 4 7 7 5 5 5 5 5 5 12 12 13 13 14 14 14 14 14 14 3 19 3 19 3 19 5 12 1 19 6 8 9 6 8 9 13 13 14 15 16 17 18 16 17 18 63.053 -124.1833 -59.16 113.6037 -178.1172 -5.3535 -127.7597 -15.1831 -76.2888 110.4593 56.1438 -63.0681 178.1058 -52.7166 -171.9285 69.2453 -33.5522 72.732 151.8967 30.8865 88.7874 -29.6571 -149.1077 -167.8669 73.6886 -45.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 83 114 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= 110 RedAO= T EigKep= 1.44D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Berny optimization. local minimum Step number 38 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00120 0.00182 0.00266 0.00520 0.00586 0.00955 0.01166 0.02081 0.02558 0.03097 0.04469 0.07328 0.07659 0.07801 0.07955 0.07983 0.08155 0.08321 0.08422 0.10142 0.11065 0.11965 0.13334 0.14520 0.14888 0.15741 0.15936 0.16006 0.16172 0.16179 0.17067 0.17245 0.17940 0.20141 0.28563 0.33355 0.33579 0.33792 0.33826 0.33973 0.34020 0.34206 0.34346 0.34662 0.35810 0.40271 0.41318 0.46096 0.52807 0.53957 -3.60020950e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.06095 2.73441 2.06761 2.06631 1.93760 2.97737 2.77159 2.01704 2.06310 2.05749 2.05718 1.83689 2.71169 2.73658 1.84462 2.06018 2.06835 2.06497 1.85519 1.91374 1.91301 1.93732 1.91986 1.92352 2.68128 1.95869 1.73714 1.95990 1.92263 1.86707 1.85903 1.94199 1.93897 1.93099 2.03487 1.90910 1.99917 2.85516 2.02508 1.78633 1.91386 1.85497 1.93989 1.91182 1.91763 1.91400 1.92430 0.79415 3.09719 -1.28583 1.01720 2.86384 -1.11632 -2.19045 -0.11427 -1.94874 2.07360 0.96012 -1.15292 3.06464 -0.97985 -3.09290 1.12467 -0.04629 2.02899 2.21129 0.12826 1.12818 -0.95777 -3.08851 3.14033 1.05438 -1.07636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00009 0.00008 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00005 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00002 0.00004 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00007 -0.00003 -0.00006 -0.00003 0.00009 0.00007 -0.00016 -0.00021 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00002 0.00006 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00006 0.00003 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 -0.00009 -0.00003 -0.00009 -0.00003 0.00018 0.00015 -0.00020 -0.00027 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00002 2.06095 2.73439 2.06761 2.06631 1.93759 2.97741 2.77159 2.01702 2.06310 2.05749 2.05718 1.83689 2.71170 2.73657 1.84463 2.06018 2.06835 2.06497 1.85519 1.91374 1.91301 1.93732 1.91986 1.92351 2.68118 1.95867 1.73710 1.95990 1.92264 1.86707 1.85903 1.94199 1.93897 1.93100 2.03494 1.90911 1.99916 2.85521 2.02511 1.78626 1.91387 1.85497 1.93989 1.91182 1.91762 1.91400 1.92429 0.79406 3.09715 -1.28592 1.01717 2.86375 -1.11635 -2.19027 -0.11413 -1.94893 2.07334 0.96008 -1.15297 3.06460 -0.97983 -3.09287 1.12469 -0.04628 2.02896 2.21131 0.12829 1.12821 -0.95774 -3.08848 3.14031 1.05436 -1.07638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000351 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.222161e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 3 3 4 4 5 5 5 7 12 13 13 14 14 14 2 7 10 11 4 7 5 12 6 8 9 19 13 14 15 16 17 18 1.0906 1.447 1.0941 1.0934 1.0253 1.5756 1.4667 1.0674 1.0917 1.0888 1.0886 0.972 1.435 1.4481 0.9761 1.0902 1.0945 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 4 3 3 5 4 4 4 6 6 8 1 1 3 4 12 12 14 13 13 13 16 16 17 1 1 1 1 1 1 3 4 4 4 5 5 5 5 5 5 7 7 7 12 13 13 13 14 14 14 14 14 14 7 10 11 10 11 11 7 5 12 12 6 8 9 8 9 9 3 19 19 13 14 15 15 16 17 18 17 18 18 106.2943 109.6494 109.6074 111.0001 109.9999 110.2093 153.6258 112.2246 99.531 112.2938 110.1589 106.9753 106.5147 111.2677 111.0948 110.6377 116.5897 109.3831 114.544 163.5883 116.0287 102.3489 109.6562 106.2817 111.1474 109.5391 109.872 109.6643 110.2541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 10 11 11 7 7 4 4 3 3 3 12 12 12 3 5 4 4 12 12 12 15 15 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 12 12 13 13 13 13 13 7 7 7 7 7 7 4 4 7 7 5 5 5 5 5 5 12 12 13 13 14 14 14 14 14 3 19 3 19 3 19 5 12 1 19 6 8 9 6 8 9 13 13 14 15 16 17 18 16 17 45.5017 177.4557 -73.6727 58.2813 164.0857 -63.9603 -125.5035 -6.5474 -111.6543 118.8088 55.0108 -66.0577 175.5909 -56.1413 -177.2099 64.4388 -2.6524 116.2525 126.6976 7.3488 64.6401 -54.8763 -176.9587 179.9279 60.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 14 2 3 6 8 9 10 11 12 15 16 17 18 19 4 7 13 6-31G* 0.10000e-02 0.10000e-05 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 19 19 19 1.00e+00 60 F Grimme-D3 -0.0122639035 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,4;1,7;14,13/CRV:2.3;;/rA:19nCHHO3CHOHHHHHOCHHHHH/rB:s1;;s3;s4;s5;s1;s5;s5;s1;s1;s4;;s13;s13;s14;s14;s14;s7;/rC:1.8104,-1.7745,.2518;1.8513,-1.2344,-.7082;-.4605,-.6965,.7943;-1.0186,-.0471,.0928;-1.9746,.5279,.9829;-1.4954,1.0328,1.8336;1.2186,-1.0045,1.2846;-2.5979,-.2844,1.367;-2.6221,1.2499,.4662;1.2846,-2.7278,.0827;2.8387,-2.0045,.5512;-.3205,.6937,-.1816;.9912,1.7027,.1708;1.923,2.1725,-.8162;1.2615,.9839,.7631;1.5889,3.1129,-1.2731;1.9656,1.4027,-1.5896;2.9194,2.3176,-.3804;1.5821,-.7628,2.1603; 0.000000 1.102320 0.000000 2.571646 2.809109 0.000000 3.318575 3.207459 1.106982 0.000000 4.490159 4.538983 1.956292 1.427072 0.000000 4.616505 4.775113 2.267563 2.103302 1.099231 0.000000 1.417729 2.103479 1.776100 2.709677 3.554644 3.437750 0.000000 4.785120 5.000422 2.250880 2.043025 1.093574 1.779988 3.884728 0.000000 5.370327 5.249958 2.927253 2.095866 1.098919 1.785024 4.528047 1.779379 0.000000 1.101686 1.782368 2.770863 3.534260 4.693763 4.993633 2.102080 4.763727 5.588476 0.000000 1.095345 1.775956 3.557261 4.349738 5.455837 5.445577 2.040222 5.760245 6.357522 1.777017 0.000000 3.289515 2.951508 1.704343 1.054300 2.029687 2.357278 2.720788 2.922630 2.454896 3.788487 4.218696 0.000000 3.573358 3.184160 2.872645 2.665930 3.291718 3.065441 2.936183 4.273307 3.653514 4.441032 4.159433 1.691952 0.000000 4.090520 3.409330 4.062690 3.795498 4.596982 4.472781 3.873341 5.589372 4.811794 5.022736 4.489444 2.760873 1.436348 0.000000 2.858609 2.726431 2.406180 2.590606 3.275420 2.957874 2.056057 4.107104 3.904019 3.773564 3.385638 1.865332 0.969865 2.084385 0.000000 5.124630 4.391703 4.794326 4.318615 4.946724 4.846786 4.861298 6.003433 4.922222 6.003693 5.574736 3.269465 2.104957 1.097643 2.964176 0.000000 3.675556 2.782810 3.996924 3.719956 4.786224 4.882011 3.822799 5.693286 5.029584 4.507869 4.117506 2.776896 2.034349 1.092055 2.491313 1.779622 0.000000 4.286657 3.723592 4.678480 4.617774 5.386335 5.103255 4.086738 6.345445 5.706568 5.323812 4.422087 3.629504 2.097601 1.097205 2.415610 1.788779 1.791389 0.000000 2.172124 2.919484 2.458130 3.398640 3.962596 3.578054 0.978443 4.281448 4.959493 2.875080 2.389556 3.350550 3.222761 4.194277 2.259618 5.177834 4.347249 4.211034 0.000000 2.1774418 2.0320087 1.1867674 -10.24983 -1.16654 -1.07684 -1.05864 -0.76061 -0.73804 -0.72197 -0.64157 -0.58977 -0.56580 -0.54791 -0.52371 -0.48580 -0.48172 -0.47176 -0.46600 -0.44120 -0.41291 -0.37505 -0.36907 -0.33671 -0.32125 -0.01315 0.04390 0.05454 0.08362 0.09166 0.11511 0.11897 0.12645 0.13498 0.13720 0.14594 0.14984 0.16242 0.16967 0.18890 0.21075 0.44556 0.47882 0.49095 0.49608 0.50498 0.50902 0.53003 0.55223 0.59119 0.70779 0.72067 0.75515 0.78991 0.79488 0.80548 0.81730 0.83136 0.84436 0.87210 0.87526 0.88623 0.90892 0.92756 0.94554 0.96622 0.98540 1.00315 1.03291 1.05625 1.11283 1.14391 1.17366 1.19132 1.27277 1.40894 1.42185 1.43645 1.47043 1.51385 1.53702 1.57403 1.62884 1.64882 1.68368 1.74146 1.90205 1.97392 1.98949 1.99158 2.00631 2.00765 2.02406 2.07489 2.09227 2.13800 2.14807 2.25250 2.26963 2.28389 2.30463 2.34837 2.42621 2.49182 2.56681 2.68677 2.71718 2.75068 1.9120 -0.2774 3.6725 4.1497 -19.6556 -31.1038 -28.0556 -2.2831 -0.9793 -3.7463 6.6161 -4.8322 -1.7839 -2.2831 -0.9793 -3.7463 -51.2364 -31.8034 -16.4478 -7.4763 -5.3017 3.0885 -10.8163 -9.7008 -18.5727 -7.2427 -552.9663 -496.3976 -146.2582 -14.7403 39.3540 -0.3983 31.8358 62.0564 45.7669 -153.1059 -107.6372 -113.7386 4.6570 2.0981 -6.1778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,4;1,7;14,13/CRV:2.3;;/rA:19nCHHO3CHOHHHHHOCHHHHH/rB:s1;;s3;s4;s5;s1;s5;s5;s1;s1;s4;;s13;s13;s14;s14;s14;s7;/rC:1.8125,-2.1552,.4351;1.774,-1.8782,-.619;-.1475,-.496,.5866;-.7255,.2238,.1406;-1.9152,.5502,.9339;-1.625,.8383,1.9461;1.2042,-1.0633,1.1642;-2.5456,-.3374,.9413;-2.4138,1.3707,.4207;1.2601,-3.0867,.5912;2.854,-2.2772,.7447;-.0219,1.0261,.1171;1.156,1.8292,.2808;1.6871,2.4314,-.9243;1.7986,1.1869,.6376;.9299,3.1333,-1.2745;1.8774,1.6755,-1.6927;2.6075,2.971,-.6882;1.1784,-1.2822,2.1109; 0.000000 1.090606 0.000000 2.572357 2.656340 0.000000 3.491108 3.353119 1.025333 0.000000 4.632831 4.681771 2.083267 1.466661 0.000000 4.802079 5.051013 2.410762 2.108706 1.091745 0.000000 1.446985 2.041745 1.575558 2.535415 3.519502 3.497373 0.000000 4.749056 4.844406 2.429450 2.066149 1.088778 1.799908 3.825950 0.000000 5.503894 5.401303 2.940787 2.060068 1.088611 1.797911 4.423409 1.790536 0.000000 1.094133 1.785792 2.948349 3.886553 4.840132 5.056194 2.103718 4.707955 5.778799 0.000000 1.093446 1.784769 3.493819 4.408368 5.547586 5.586734 2.090855 5.740921 6.415769 1.794248 0.000000 3.685962 3.493151 1.597817 1.067372 2.116157 2.439371 2.639146 2.984597 2.435575 4.333936 4.424564 0.000000 4.040993 3.864757 2.683086 2.477270 3.390303 3.389496 3.024695 4.339621 3.601781 4.926714 4.467782 1.434962 0.000000 4.785461 4.321320 3.770714 3.439192 4.468536 4.663355 4.099737 5.390987 4.444207 5.738323 5.130201 2.445398 1.448136 0.000000 3.348184 3.312765 2.573327 2.746984 3.779614 3.681683 2.386153 4.613938 4.221980 4.307575 3.622890 1.900283 0.976132 2.000229 0.000000 5.627590 5.124229 4.218592 3.634282 4.432123 4.708155 4.861447 5.388432 4.142552 6.502155 6.087159 2.698671 2.042273 1.090201 2.863454 0.000000 4.382481 3.713847 3.743112 3.499070 4.748542 5.119412 4.014471 5.527488 4.793059 5.317492 4.745435 2.702646 2.106829 1.094523 2.382261 1.788222 0.000000 5.307653 4.920777 4.608146 4.398043 5.380126 5.422334 4.655709 6.336847 5.385511 6.336180 5.445880 3.368199 2.085583 1.092735 2.365381 1.784483 1.794475 0.000000 1.993047 2.857001 2.167857 3.126585 3.783339 3.518929 0.972042 4.016137 4.774777 2.360558 2.379964 3.277857 3.609766 4.823111 2.941375 5.569522 4.868694 5.288371 0.000000 2.3460702 1.7717632 1.1112958 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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= 110 RedAO= T EigKep= 1.45D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 7.52226841e-01 -1.09121401e-01 1.44488295e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 1 1 8 6 1 8 1 1 1 1 1 8 6 1 1 1 1 1 0.032047258 -0.014837496 0.003535848 -0.004021401 0.004416302 0.008352067 -0.001482910 0.026777251 -0.040977452 0.045652107 -0.026181129 0.025564259 -0.037210792 0.021475248 0.024294055 0.002430172 -0.001879929 -0.005368903 -0.050234160 0.027793760 -0.002021260 0.001828945 0.000143588 -0.003070977 0.007345040 -0.005285853 -0.003509689 -0.002598521 0.006144286 0.006217068 0.000595983 -0.002254162 -0.004631790 -0.002654928 -0.006134641 0.006465121 -0.035286336 0.010316526 0.001264831 0.008636598 -0.018403129 -0.000929979 0.022742788 -0.001851936 -0.003869324 -0.005921112 -0.003610593 0.008526112 0.006733924 0.002378412 -0.006343303 -0.002378913 0.000234789 0.000034398 0.013776256 -0.019241293 -0.013531083 0.050234160 0.017028474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.613743178142 -347.613743353400 -0.000000175258 -347.613743354483 -0.000000001083 -347.613743355590 -0.000000001107 -347.613743355621 -0.000000000030 -347.613743355622 -0.000000000001 -347.613743356 6 3.454029952622e+02 -1.359650967820e+03 3.888414774421e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=24366177. IVT= 61972 IEndB= 61972 NGot= 5502926848 MDV= 5484226312 LenX= 5484226312 LenY= 5484212415 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. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT3861.200S 2023-02-23T15:35:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H H O C H O H H H H H O C H H H H H -0.210088 0.181283 0.503771 -0.613337 -0.283754 0.212464 -0.686172 0.228199 0.230671 0.189206 0.191329 0.493061 -0.687575 -0.203325 0.438560 0.190968 0.166784 0.176979 0.480974 1.00000 -10.25424 -1.13600 -1.07784 -1.07532 -0.75666 -0.72562 -0.72454 -0.62391 -0.57886 -0.55599 -0.54986 -0.50065 -0.48208 -0.47935 -0.47377 -0.47251 -0.43913 -0.40910 -0.39455 -0.37982 -0.33963 -0.33778 0.00961 0.06292 0.07276 0.09217 0.10289 0.11434 0.12964 0.13691 0.14078 0.14135 0.15093 0.15447 0.15665 0.16346 0.19860 0.22233 0.46606 0.47927 0.49184 0.49333 0.51991 0.52654 0.53050 0.53293 0.54410 0.72280 0.73968 0.74405 0.75770 0.80285 0.80961 0.82191 0.83379 0.84796 0.85087 0.87387 0.87691 0.91081 0.91502 0.95613 0.96331 0.99648 1.00613 1.01947 1.05000 1.09527 1.15893 1.16897 1.21632 1.30809 1.43565 1.44606 1.46108 1.48933 1.51884 1.54439 1.59047 1.60918 1.61985 1.68709 1.71480 1.93511 1.97161 1.97606 2.00448 2.03454 2.05677 2.06283 2.08495 2.09573 2.23300 2.24535 2.27134 2.27533 2.29390 2.30855 2.31290 2.37834 2.42903 2.65439 2.72250 2.73382 2.75385 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H H O C H O H H H H H O C H H H H H -0.216744 0.190546 0.498009 -0.674339 -0.244685 0.205928 -0.673990 0.218864 0.220209 0.183623 0.187480 0.513191 -0.673405 -0.221168 0.455746 0.196453 0.180644 0.191669 0.461971 1.00000 9.64698647e-01 -7.32300660e-02 1.27974970e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4520 -0.1861 3.2528 4.0777 -21.2660 -24.4395 -28.8555 -2.2408 -1.7281 -6.9235 3.5877 0.4141 -4.0019 -2.2408 -1.7281 -6.9235 -53.6208 -35.0077 -19.8087 -1.7765 -5.7203 -3.4577 -14.2538 -16.1171 -15.0061 -10.4721 -507.0972 -601.6024 -147.8880 8.9158 24.9223 5.9883 29.8168 39.5561 51.8643 -156.1645 -112.1475 -126.1236 11.1333 5.8475 -5.9847 0 -347.6137434 3.879E-9 1.218E-5 2.6673836,0.3078954,-2.9752791,-1.6659778,-1.2848064,-5.1474653 C01 [X(C3H13O3)] -0.0698412 -0.613374 0.6209418 -0.000000033 0.000000348 0.000026197 0.000005109 -0.000008423 0.000023940 -0.000000340 0.000000608 0.000004532 -0.000000662 0.000006785 -0.000010482 -0.000004740 0.000005656 -0.000016156 -0.000009754 0.000013315 -0.000017723 -0.000006355 0.000006780 0.000012599 -0.000003839 0.000005754 -0.000014331 -0.000000255 0.000001941 -0.000027000 -0.000002864 0.000002018 0.000030693 -0.000003543 0.000003110 0.000033902 0.000004579 -0.000010571 -0.000007085 0.000000875 0.000002186 -0.000012378 0.000009260 -0.000010141 -0.000009624 -0.000003884 0.000002220 -0.000000382 0.000010406 -0.000012762 -0.000020791 0.000011892 -0.000016281 -0.000003334 0.000006821 -0.000008306 -0.000009479 -0.000012673 0.000015762 0.000016902 84.0303 AuxInfo=1/0/N:5,4;1,7;14,13/CRV:2.3;;/rA:19nCHHO3CHOHHHHHOCHHHHH/rB:s1;;s3;s4;s5;s1;s5;s5;s1;s1;s4;;s13;s13;s14;s14;s14;s7;/rC:1.8125,-2.1552,.4351;1.774,-1.8782,-.619;-.1475,-.496,.5866;-.7255,.2238,.1406;-1.9152,.5502,.9339;-1.625,.8383,1.9461;1.2042,-1.0633,1.1642;-2.5456,-.3374,.9413;-2.4138,1.3707,.4207;1.2601,-3.0867,.5912;2.854,-2.2772,.7447;-.0219,1.0261,.1171;1.156,1.8292,.2808;1.6871,2.4314,-.9243;1.7986,1.1869,.6376;.9299,3.1333,-1.2745;1.8774,1.6755,-1.6927;2.6075,2.971,-.6882;1.1784,-1.2822,2.1109; Gaussian 09 GINC-KIMIK6009 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,4;1,7;14,13/CRV:2.3;;/rA:19nCHHO3CHOHHHHHOCHHHHH/rB:s1;;s3;s4;s5;s1;s5;s5;s1;s1;s4;;s13;s13;s14;s14;s14;s7;/rC:1.8125,-2.1552,.4351;1.774,-1.8782,-.619;-.1475,-.496,.5866;-.7255,.2238,.1406;-1.9152,.5502,.9339;-1.625,.8383,1.9461;1.2042,-1.0633,1.1642;-2.5456,-.3374,.9413;-2.4138,1.3707,.4207;1.2601,-3.0867,.5912;2.854,-2.2772,.7447;-.0219,1.0261,.1171;1.156,1.8292,.2808;1.6871,2.4314,-.9243;1.7986,1.1869,.6376;.9299,3.1333,-1.2745;1.8774,1.6755,-1.6927;2.6075,2.971,-.6882;1.1784,-1.2822,2.1109; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 1 1 16 12 1 16 1 1 1 1 1 16 12 1 1 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 0 1 1 1 1 1 0 0 1 1 1 1 1 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-28628.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 3 3 4 4 5 5 5 7 12 13 13 14 14 14 2 7 10 11 4 7 5 12 6 8 9 19 13 14 15 16 17 18 1.0906 1.447 1.0941 1.0934 1.0253 1.5756 1.4667 1.0674 1.0917 1.0888 1.0886 0.972 1.435 1.4481 0.9761 1.0902 1.0945 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 10 4 3 3 5 4 4 4 6 6 8 1 1 3 4 12 12 14 13 13 13 16 16 17 1 1 1 1 1 1 3 4 4 4 5 5 5 5 5 5 7 7 7 12 13 13 13 14 14 14 14 14 14 7 10 11 10 11 11 7 5 12 12 6 8 9 8 9 9 3 19 19 13 14 15 15 16 17 18 17 18 18 106.2943 109.6494 109.6074 111.0001 109.9999 110.2093 153.6258 112.2246 99.531 112.2938 110.1589 106.9753 106.5147 111.2677 111.0948 110.6377 116.5897 109.3831 114.544 163.5883 116.0287 102.3489 109.6562 106.2817 111.1474 109.5391 109.872 109.6643 110.2541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 10 10 11 11 7 7 4 4 3 3 3 12 12 12 3 5 4 4 12 12 12 15 15 15 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 12 12 13 13 13 13 13 13 7 7 7 7 7 7 4 4 7 7 5 5 5 5 5 5 12 12 13 13 14 14 14 14 14 14 3 19 3 19 3 19 5 12 1 19 6 8 9 6 8 9 13 13 14 15 16 17 18 16 17 18 45.5017 177.4557 -73.6727 58.2813 164.0857 -63.9603 -125.5035 -6.5474 -111.6543 118.8088 55.0108 -66.0577 175.5909 -56.1413 -177.2099 64.4388 -2.6524 116.2525 126.6976 7.3488 64.6401 -54.8763 -176.9587 179.9279 60.4116 -61.6708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum 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. 0.00052 0.00095 0.00121 0.00137 0.00146 0.00525 0.00704 0.00773 0.01206 0.01995 0.02590 0.03204 0.03569 0.04197 0.05232 0.06377 0.06487 0.06491 0.06523 0.06602 0.06609 0.07710 0.09992 0.11061 0.11150 0.11940 0.13589 0.13835 0.13892 0.18664 0.18776 0.19034 0.19290 0.19319 0.19446 0.30022 0.33102 0.33894 0.33996 0.34201 0.34372 0.35083 0.35087 0.35111 0.35831 0.36429 0.36632 0.36673 0.36766 0.48810 0.50240 Angle between quadratic step and forces= 73.76 degrees. 1 2 0.00017924 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.06095 2.73441 2.06761 2.06631 1.93760 2.97737 2.77159 2.01704 2.06310 2.05749 2.05718 1.83689 2.71169 2.73658 1.84462 2.06018 2.06835 2.06497 1.85519 1.91374 1.91301 1.93732 1.91986 1.92352 2.68128 1.95869 1.73714 1.95990 1.92263 1.86707 1.85903 1.94199 1.93897 1.93099 2.03487 1.90910 1.99917 2.85516 2.02508 1.78633 1.91386 1.85497 1.93989 1.91182 1.91763 1.91400 1.92430 0.79415 3.09719 -1.28583 1.01720 2.86384 -1.11632 -2.19045 -0.11427 -1.94874 2.07360 0.96012 -1.15292 3.06464 -0.97985 -3.09290 1.12467 -0.04629 2.02899 2.21129 0.12826 1.12818 -0.95777 -3.08851 3.14033 1.05438 -1.07636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00012 0.00001 -0.00005 0.00012 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00006 -0.00001 -0.00006 -0.00002 0.00028 0.00027 -0.00020 -0.00028 -0.00025 -0.00024 -0.00025 -0.00021 -0.00020 -0.00021 -0.00018 -0.00022 0.00009 0.00010 0.00011 0.00012 0.00011 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00012 0.00001 -0.00005 0.00012 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00006 -0.00001 -0.00006 -0.00002 0.00028 0.00027 -0.00020 -0.00028 -0.00025 -0.00024 -0.00025 -0.00021 -0.00020 -0.00021 -0.00018 -0.00022 0.00009 0.00010 0.00011 0.00012 0.00011 0.00008 0.00008 0.00008 2.06095 2.73441 2.06761 2.06631 1.93761 2.97737 2.77159 2.01703 2.06310 2.05749 2.05718 1.83690 2.71168 2.73658 1.84462 2.06018 2.06835 2.06497 1.85519 1.91374 1.91301 1.93732 1.91986 1.92352 2.68118 1.95867 1.73712 1.95990 1.92263 1.86706 1.85903 1.94199 1.93897 1.93100 2.03499 1.90911 1.99912 2.85528 2.02514 1.78627 1.91387 1.85497 1.93989 1.91182 1.91763 1.91400 1.92430 0.79410 3.09717 -1.28589 1.01719 2.86378 -1.11633 -2.19017 -0.11401 -1.94893 2.07333 0.95987 -1.15317 3.06439 -0.98006 -3.09310 1.12446 -0.04647 2.02877 2.21138 0.12836 1.12830 -0.95765 -3.08840 3.14041 1.05446 -1.07628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000538 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.394705e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 3 3 4 4 5 5 5 7 12 13 13 14 14 14 2 7 10 11 4 7 5 12 6 8 9 19 13 14 15 16 17 18 1.0906 1.447 1.0941 1.0934 1.0253 1.5756 1.4667 1.0674 1.0917 1.0888 1.0886 0.972 1.435 1.4481 0.9761 1.0902 1.0945 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 4 3 3 5 4 4 4 6 6 8 1 1 3 4 12 12 14 13 13 13 16 16 17 1 1 1 1 1 1 3 4 4 4 5 5 5 5 5 5 7 7 7 12 13 13 13 14 14 14 14 14 14 7 10 11 10 11 11 7 5 12 12 6 8 9 8 9 9 3 19 19 13 14 15 15 16 17 18 17 18 18 106.2943 109.6494 109.6074 111.0001 109.9999 110.2093 153.6258 112.2246 99.531 112.2938 110.1589 106.9753 106.5147 111.2677 111.0948 110.6377 116.5897 109.3831 114.544 163.5883 116.0287 102.3489 109.6562 106.2817 111.1474 109.5391 109.872 109.6643 110.2541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 10 11 11 7 7 4 4 3 3 3 12 12 12 3 5 4 4 12 12 12 15 15 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 12 12 13 13 13 13 13 7 7 7 7 7 7 4 4 7 7 5 5 5 5 5 5 12 12 13 13 14 14 14 14 14 3 19 3 19 3 19 5 12 1 19 6 8 9 6 8 9 13 13 14 15 16 17 18 16 17 45.5017 177.4557 -73.6727 58.2813 164.0857 -63.9603 -125.5035 -6.5474 -111.6543 118.8088 55.0108 -66.0577 175.5909 -56.1413 -177.2099 64.4388 -2.6524 116.2525 126.6976 7.3488 64.6401 -54.8763 -176.9587 179.9279 60.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0111144871 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.090606 0.000000 2.572357 2.656340 0.000000 3.491108 3.353119 1.025333 0.000000 4.632831 4.681771 2.083267 1.466661 0.000000 4.802079 5.051013 2.410762 2.108706 1.091745 0.000000 1.446985 2.041745 1.575558 2.535415 3.519502 3.497373 0.000000 4.749056 4.844406 2.429450 2.066149 1.088778 1.799908 3.825950 0.000000 5.503894 5.401303 2.940787 2.060068 1.088611 1.797911 4.423409 1.790536 0.000000 1.094133 1.785792 2.948349 3.886553 4.840132 5.056194 2.103718 4.707955 5.778799 0.000000 1.093446 1.784769 3.493819 4.408368 5.547586 5.586734 2.090855 5.740921 6.415769 1.794248 0.000000 3.685962 3.493151 1.597817 1.067372 2.116157 2.439371 2.639146 2.984597 2.435575 4.333936 4.424564 0.000000 4.040993 3.864757 2.683086 2.477270 3.390303 3.389496 3.024695 4.339621 3.601781 4.926714 4.467782 1.434962 0.000000 4.785461 4.321320 3.770714 3.439192 4.468536 4.663355 4.099737 5.390987 4.444207 5.738323 5.130201 2.445398 1.448136 0.000000 3.348184 3.312765 2.573327 2.746984 3.779614 3.681683 2.386153 4.613938 4.221980 4.307575 3.622890 1.900283 0.976132 2.000229 0.000000 5.627590 5.124229 4.218592 3.634282 4.432123 4.708155 4.861447 5.388432 4.142552 6.502155 6.087159 2.698671 2.042273 1.090201 2.863454 0.000000 4.382481 3.713847 3.743112 3.499070 4.748542 5.119412 4.014471 5.527488 4.793059 5.317492 4.745435 2.702646 2.106829 1.094523 2.382261 1.788222 0.000000 5.307653 4.920777 4.608146 4.398043 5.380126 5.422334 4.655709 6.336847 5.385511 6.336180 5.445880 3.368199 2.085583 1.092735 2.365381 1.784483 1.794475 0.000000 1.993047 2.857001 2.167857 3.126585 3.783339 3.518929 0.972042 4.016137 4.774777 2.360558 2.379964 3.277857 3.609766 4.823111 2.941375 5.569522 4.868694 5.288371 0.000000 2.3460702 1.7717632 1.1112958 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= 110 RedAO= T EigKep= 1.45D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -347.613743355620 -347.613743356 1 3.454029947607e+02 -1.359650966784e+03 3.888414769083e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=24366177. IVT= 61972 IEndB= 61972 NGot= 5502926848 MDV= 5484226312 LenX= 5484226312 LenY= 5484212415 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. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. MDV= 5502926544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=25457224. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.74D-15 1.67D-09 XBig12= 2.39D+01 1.10D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.74D-15 1.67D-09 XBig12= 7.43D-01 1.44D-01. 57 vectors produced by pass 2 Test12= 3.74D-15 1.67D-09 XBig12= 3.32D-03 9.02D-03. 57 vectors produced by pass 3 Test12= 3.74D-15 1.67D-09 XBig12= 3.31D-06 2.93D-04. 54 vectors produced by pass 4 Test12= 3.74D-15 1.67D-09 XBig12= 1.66D-09 5.56D-06. 12 vectors produced by pass 5 Test12= 3.74D-15 1.67D-09 XBig12= 6.93D-13 9.85D-08. 2 vectors produced by pass 6 Test12= 3.74D-15 1.67D-09 XBig12= 2.36D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 59.474 -0.970 56.513 -1.314 -3.970 50.220 60.546 -0.830 58.576 0.255 -3.032 55.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT383.200S 2023-02-23T15:35:35.000 -10.25424 -1.13600 -1.07784 -1.07532 -0.75666 -0.72562 -0.72454 -0.62391 -0.57886 -0.55599 -0.54986 -0.50065 -0.48208 -0.47935 -0.47377 -0.47251 -0.43913 -0.40910 -0.39455 -0.37982 -0.33963 -0.33778 0.00961 0.06292 0.07276 0.09217 0.10289 0.11434 0.12964 0.13691 0.14078 0.14135 0.15093 0.15447 0.15665 0.16346 0.19860 0.22233 0.46606 0.47927 0.49184 0.49333 0.51991 0.52654 0.53050 0.53293 0.54410 0.72280 0.73968 0.74405 0.75770 0.80285 0.80961 0.82191 0.83379 0.84796 0.85087 0.87387 0.87691 0.91081 0.91502 0.95613 0.96331 0.99648 1.00613 1.01947 1.05000 1.09527 1.15893 1.16897 1.21632 1.30809 1.43565 1.44606 1.46108 1.48933 1.51884 1.54439 1.59047 1.60918 1.61985 1.68709 1.71480 1.93511 1.97161 1.97606 2.00448 2.03454 2.05677 2.06283 2.08495 2.09573 2.23300 2.24535 2.27134 2.27533 2.29390 2.30855 2.31290 2.37834 2.42903 2.65439 2.72250 2.73382 2.75385 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H H O C H O H H H H H O C H H H H H -0.216744 0.190546 0.498009 -0.674339 -0.244685 0.205928 -0.673990 0.218864 0.220209 0.183623 0.187480 0.513191 -0.673405 -0.221168 0.455746 0.196453 0.180644 0.191669 0.461971 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 7 13 14 C O C O O C 0.344905 0.336860 0.400315 -0.212019 -0.217659 0.347598 1.00000 9.64698619e-01 -7.32300227e-02 1.27974965e+00 5.94742588e+01 -9.69571784e-01 5.65128301e+01 -1.31358997e+00 -3.96994086e+00 5.02196429e+01 -14.1756 -9.9580 -0.0014 -0.0012 -0.0006 29.8701 45.8308 73.1252 85.5683 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 32.1331 67.9834 85.2820 95.5999 97.5268 120.7088 134.3589 138.1465 166.1228 182.7593 307.8304 386.4715 493.2506 615.7241 866.8654 982.9035 1013.4023 1024.8924 1088.5474 1110.1945 1142.3614 1165.6415 1185.1113 1189.2635 1354.9448 1379.3201 1387.5975 1405.7828 1481.2566 1495.9646 1500.5871 1512.6058 1513.5677 1514.7550 1516.1457 1523.9097 1527.7896 1792.7087 2202.7152 2847.2326 3071.2146 3072.8959 3103.5368 3148.6086 3153.4421 3182.6227 3186.3311 3201.6220 3226.2625 3683.0868 3737.9970 3.1627 2.1148 2.1917 1.6926 2.4830 1.0756 1.4445 1.7286 2.7170 2.9358 4.1876 5.2367 1.1405 1.0900 1.1950 6.6752 6.2301 4.2162 1.0783 1.1035 1.1353 1.1966 1.2623 1.2669 1.2460 1.1661 1.2389 1.1733 1.1077 1.1313 1.1311 1.0442 1.0473 1.0433 1.0476 1.0397 1.0380 1.0856 1.0986 1.0623 1.0310 1.0312 1.0310 1.1096 1.1086 1.1065 1.1074 1.1077 1.1114 1.0661 1.0664 0.0019 0.0058 0.0094 0.0091 0.0139 0.0092 0.0154 0.0194 0.0442 0.0578 0.2338 0.4608 0.1635 0.2435 0.5291 3.7996 3.7697 2.6093 0.7528 0.8014 0.8729 0.9579 1.0446 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