Gaussian 09 GINC-TEKLA2040 MNAEEM Title Card Required EM64L-G09RevD.01 7-Mar-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 4 4 9 9 34 (6D, 7F) 6-31G(d) 4 4 C2[X(H2O2)] C2[X(H2O2)] RB3LYP 6-31G(d) FOpt # opt freq b3lyp/6-31g(d) geom=connectivity 31.9988 0 1 AuxInfo=1/0/N:1,3/E:(1,2)/rA:4nOHOH/rB:s1;s1;s3;/rC:.0503,2.3462,0;-.2701,3.2511,0;1.3703,2.3462,0;1.6908,1.4413,.0018; g09 /opt/G09/g09d01/g09/l1.exe "/scratch/Gau-17481.inp" -scrdir="/scratch/" nprocshared=8 chk=input.chk # opt freq b3lyp/6-31g(d) geom=connectivity 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 1 1 3 2 3 4 0.96 1.32 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 2 1 1 3 3 4 109.5 109.5 estimate D2E/DX2|estimate D2E/DX2 D1 2 1 3 4 179.8889 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 17 17 A B 17 17 A B 64 34 39.1942656563 2 4.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02334 0.16000 0.21946 0.42782 0.53355 0.55473 -1.30116076e-08 R1 R2 R3 A1 A2 D1 1.83784 2.77190 1.83784 1.71204 1.71204 3.13724 -0.00004 0.00006 -0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00010 0.00010 -0.00003 -0.00005 0.00015 -0.00005 -0.00007 -0.00007 -0.00077 -0.00008 0.00016 -0.00008 0.00002 0.00002 -0.00079 1.83776 2.77206 1.83776 1.71207 1.71207 3.13645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000035 0.000361 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.549352e-08 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 3 2 3 4 0.9725 1.4668 0.9725 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 2 1 1 3 3 4 98.0929 98.0929 -DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 31.9988 AuxInfo=1/0/N:1,3/E:(1,2)/rA:4nOHOH/rB:s1;s1;s3;/rC:.0503,2.3462,0;-.2701,3.2511,0;1.3703,2.3462,0;1.6908,1.4413,.0018; 0.000000 0.960000 0.000000 1.320000 1.873499 0.000000 1.873499 2.668482 0.960000 0.000000 H2O2 C2 2 C2 2 C2 2 0 0 0 0 31.9988 AuxInfo=1/0/N:1,3/E:(1,2)/rA:4nOHOH/rB:s1;s1;s3;/rC:0,.66,-.0001;.9049,.9805,.0008;0,-.66,-.0001;-.9049,-.9805,.0008; 353.6113946 31.4020186 28.8408483 -19.18581 -19.18570 -1.16260 -0.87882 -0.55926 -0.50036 -0.41518 -0.32116 -0.21545 0.06760 0.08504 0.18569 0.75652 0.80123 0.80340 0.85986 0.89097 0.96129 0.99002 1.06251 1.17925 1.32649 1.52040 1.59903 1.65727 1.89425 2.08876 2.33742 2.49977 2.50774 2.56946 2.88793 3.46104 3.68781 1-A. 0.0000 0.0000 0.0034 0.0034 -8.2264 -10.3500 -12.3684 3.9304 0.0000 0.0000 2.0886 -0.0351 -2.0535 3.9304 0.0000 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 0.0029 0.0000 0.0000 0.0039 0.0032 -8.6705 -36.7739 -8.6366 1.1395 0.0000 2.2351 0.0000 0.0000 0.0000 -5.7708 -3.3806 -8.9498 0.0000 0.0000 -0.6035 0 0 0 0 31.9988 AuxInfo=1/0/N:1,3/E:(1,2)/rA:4nOHOH/rB:s1;s1;s3;/rC:-.0212,2.2939,-.0006;-.2264,3.2445,.0006;1.4419,2.3985,-.0007;1.6471,1.4479,.0024; 0.000000 0.972541 0.000000 1.466824 1.870578 0.000000 1.870578 2.595806 0.972541 0.000000 H2O2 C2 2 C2 2 C2 2 0 0 0 0 31.9988 AuxInfo=1/0/N:1,3/E:(1,2)/rA:4nOHOH/rB:s1;s1;s3;/rC:0,.7334,-.0002;.9629,.8703,.0019;0,-.7334,-.0002;-.9629,-.8703,.0019; 297.0747043 26.7376316 24.5298883 = 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|Virtual|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B) 1 2 3 4 8 1 8 1 -0.115138163 -0.044430244 0.000010712 0.016274607 0.014871039 0.000017947 0.115138163 0.044430181 -0.000075441 -0.016274607 -0.014870977 0.000046782 0.115138163 0.051180814 6 -151.532084644 PT73.300S Thu Mar 7 10:49:29 2024 1-A. Mulliken charges: 1 1 2 3 4 O H O H -0.422493 0.422493 -0.422493 0.422493 0.00000 -19.20113 -19.20106 -1.10586 -0.89534 -0.50464 -0.50197 -0.38930 -0.36173 -0.24645 0.02086 0.06842 0.11817 0.77701 0.78558 0.80623 0.84676 0.91162 0.96050 0.98277 1.05899 1.15551 1.33526 1.51559 1.56199 1.64022 1.83872 1.92652 2.23356 2.34527 2.41409 2.54379 2.94865 3.42693 3.65426 1-A. Mulliken charges: 1 1 2 3 4 O H O H -0.422235 0.422235 -0.422235 0.422235 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0077 0.0077 -7.8865 -11.2070 -12.5551 3.4785 0.0000 0.0000 2.6630 -0.6575 -2.0056 3.4785 0.0000 0.0000 0.0000 0.0000 0.0035 0.0000 0.0000 0.0077 0.0000 0.0000 0.0076 0.0077 -8.5304 -43.6297 -8.8437 1.1900 0.0000 1.0409 0.0000 0.0000 0.0000 -7.2156 -3.5308 -9.9819 0.0000 0.0000 -0.6232 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|Virtual|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B) (A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|Virtual|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B) 0 1-A -151.5320846 4.852E-9 3.63E-5 -0.1084126,1.5994953,-1.4910827,-2.7354804,0.0026521,-0.0029964 C02 [X(H2O2)] 0. 0.0000029 0.0030358 -0.000062192 0.000050165 -0.000009643 0.000005589 -0.000036140 0.000009629 0.000062192 -0.000050184 -0.000009546 -0.000005589 0.000036159 0.000009559 31.9988 AuxInfo=1/0/N:1,3/E:(1,2)/rA:4nOHOH/rB:s1;s1;s3;/rC:-.0212,2.2939,-.0006;-.2264,3.2445,.0006;1.4419,2.3985,-.0007;1.6471,1.4478,.0024; Gaussian 09 GINC-TEKLA2040 MNAEEM Title Card Required EM64L-G09RevD.01 4 C2[X(H2O2)] RB3LYP 6-31G(d) Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 31.9988 AuxInfo=1/0/N:1,3/E:(1,2)/rA:4nOHOH/rB:s1;s1;s3;/rC:-.0212,2.2939,-.0006;-.2264,3.2445,.0006;1.4419,2.3985,-.0007;1.6471,1.4479,.0024; Title Card Required Redundant internal coordinates found in file. Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 1 1 3 2 3 4 0.9725 1.4668 0.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 2 1 1 3 3 4 98.0929 98.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 3 4 179.7507 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. -0.00405 0.19277 0.19817 0.39457 0.50127 0.50488 Angle between quadratic step and forces= 75.57 degrees. 1 2 3 0.00161632 0.00000202 0.00000000 0.00000247 0.00000000 0.00000000 R1 R2 R3 A1 A2 D1 1.83784 2.77190 1.83784 1.71204 1.71204 3.13724 -0.00004 0.00006 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00019 -0.00008 0.00001 0.00001 -0.00435 -0.00008 0.00019 -0.00008 0.00001 0.00001 -0.00435 1.83776 2.77208 1.83776 1.71205 1.71205 3.13289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000035 0.001978 0.001616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.237344e-07 6-31G(d) (6D, 7F) 17 17 A B 17 17 A B 34 64 34 9 9 36.5249584541 4 4 2 4.00e+00 60 F 0.000000 0.972541 0.000000 1.466824 1.870578 0.000000 1.870578 2.595806 0.972541 0.000000 H2O2 C2 2 C2 2 C2 2 0 0 0 0 31.9988 AuxInfo=1/0/N:1,3/E:(1,2)/rA:4nOHOH/rB:s1;s1;s3;/rC:0,.7334,-.0002;.9629,.8703,.0019;0,-.7334,-.0002;-.9629,-.8703,.0019; 297.0747043 26.7376316 24.5298883 (A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|Virtual|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B) 1 -151.532084644 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1038648. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.50D-15 1.11D-08 XBig12= 9.97D+00 2.12D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.50D-15 1.11D-08 XBig12= 1.10D+00 3.97D-01. 9 vectors produced by pass 2 Test12= 2.50D-15 1.11D-08 XBig12= 1.73D-02 4.58D-02. 9 vectors produced by pass 3 Test12= 2.50D-15 1.11D-08 XBig12= 1.55D-04 6.00D-03. 9 vectors produced by pass 4 Test12= 2.50D-15 1.11D-08 XBig12= 2.77D-07 1.60D-04. 6 vectors produced by pass 5 Test12= 2.50D-15 1.11D-08 XBig12= 1.86D-10 3.52D-06. 3 vectors produced by pass 6 Test12= 2.50D-15 1.11D-08 XBig12= 1.15D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 54 with 9 vectors. Isotropic polarizability for W= 0.000000 9.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT30.600S Thu Mar 7 10:49:34 2024 -19.20113 -19.20106 -1.10586 -0.89534 -0.50464 -0.50197 -0.38930 -0.36173 -0.24645 0.02086 0.06842 0.11817 0.77701 0.78558 0.80623 0.84676 0.91162 0.96050 0.98277 1.05899 1.15551 1.33526 1.51559 1.56199 1.64022 1.83872 1.92652 2.23356 2.34527 2.41409 2.54379 2.94865 3.42693 3.65426 1-A. Mulliken charges: 1 1 2 3 4 O H O H -0.422235 0.422235 -0.422235 0.422235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 O O 0.000000 0.000000 0.00000 10.992 2.432 13.878 0.000 0.000 4.587 14.215 2.042 21.142 0.000 0.000 5.394 -259.9670 -22.4582 -20.9594 0.0014 0.0016 0.0020 27.7795 961.5924 1261.4674 1 2 3 4 5 6 A|A|B|A|A|B -259.9670 961.5924 1261.4674 1562.9311 3738.3742 3751.2454 1.0671 15.2001 1.0671 1.1198 1.0696 1.0671 0.0425 8.2809 1.0005 1.6116 8.8071 8.8471 302.3539 0.0001 139.8509 0.0000 0.0002 63.6628 0.00 0.00 0.04 0.00 0.00 -0.71 0.00 0.00 0.04 0.00 0.00 -0.71 0.00 0.69 0.00 0.11 0.12 0.00 0.00 -0.69 0.00 -0.11 -0.12 0.00 0.01 -0.04 0.00 -0.10 0.70 0.00 0.01 -0.04 0.00 -0.10 0.70 0.00 0.06 -0.01 0.00 -0.03 0.70 0.00 -0.06 0.01 0.00 0.03 -0.70 0.00 -0.04 -0.01 0.00 0.70 0.09 0.00 0.04 0.01 0.00 -0.70 -0.09 0.00 0.04 0.01 0.00 -0.70 -0.10 0.00 0.04 0.01 0.00 -0.70 -0.10 0.00 8 1 8 1 298.150 1.00000 1 2 3 4 8 1 8 1 15.99491 1.00783 15.99491 1.00783 34.00548 6.07504 67.49817 73.57315 0.09868 0.99512 0.0 0.99512 -0.09868 0.0 0.0 0.0 1.0 asymmetric 2 14.25732 1.28320 1.17725 297.07470 26.73763 24.52989 67443.1 1383.52 1814.97 2248.71 5378.68 5397.20 0.025688 0.028580 0.029524 0.004187 -151.506397 -151.503505 -151.502561 -151.527898 17.934 6.611 53.327 0.000 0.000 0.000 0.889 2.981 36.503 0.889 2.981 16.674 16.157 0.649 0.150 0.118658e-01 -1.925704 -4.434098 0.775901e+10 9.889806 22.772121 0.154853e-11 -11.810079 -27.193713 0.101258e+01 0.005431 0.012506 0.100000e+01 0.000000 0.000000 0.779433e+07 6.891779 15.868907 0.983098e+03 2.992597 6.890709 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0077 0.0077 -7.8865 -11.2070 -12.5551 3.4785 0.0000 0.0000 2.6630 -0.6575 -2.0056 3.4785 0.0000 0.0000 0.0000 0.0000 0.0035 0.0000 0.0000 0.0077 0.0000 0.0000 0.0076 0.0077 -8.5304 -43.6297 -8.8437 1.1900 0.0000 1.0409 0.0000 0.0000 0.0000 -7.2156 -3.5308 -9.9819 0.0000 0.0000 -0.6232 (A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|Virtual|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B) 0 1-A -151.5320846 9.774E-10 3.63E-5 0.0256877 0.0285799 C02 [X(H2O2)] 0. 0.0000029 0.0030358 -0.274506 0.0144765 -0.000009 0.038052 -0.1481528 0.0005182 0.0003592 0.0004645 -0.3834354 0.274506 -0.0144765 -0.0000154 -0.0380517 0.1481532 -0.0003266 -0.0000288 -0.0002806 0.3834351 -0.274506 0.0144765 -0.0000191 0.0380513 -0.1481556 -0.0009744 -0.0004329 -0.0009207 -0.3834326 0.274506 -0.0144764 0.0000434 -0.0380516 0.1481553 0.0007828 0.0001026 0.0007368 0.383433 14.2088556|-2.2016778|10.6605924|0.0021346|-0.0058884|4.5871589 -0.000062192 0.000050162 -0.000009645 0.000005589 -0.000036138 0.000009631 0.000062192 -0.000050181 -0.000009547 -0.000005589 0.000036156 0.000009561 31.9988 AuxInfo=1/0/N:1,3/E:(1,2)/rA:4nOHOH/rB:s1;s1;s3;/rC:-.0212,2.2939,-.0006;-.2264,3.2445,.0006;1.4419,2.3985,-.0007;1.6471,1.4478,.0024;