Gaussian 16 GINC-COMP-3-23 MICNIC Scaling factors ES64L-G16RevC.01 25-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 5 5 5 5 67 (5D, 7F) 6-311++G(2d,2p) 1 1 TD[O(C),4C3(H)] TD[O(C),4C3(H)] RPBE0DH-FC 6-311++G(2d,2p) FOpt # opt freq 6-311++g(2d,2p) geom=connectivity pbe0 12.0107 0 1 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/25144.1.all.q/Gau-222145.inp" -scrdir="/scratch/25144.1.all.q/" nprocshared=4 mem=16GB chk=CH4.chk # opt freq 6-311++g(2d,2p) geom=connectivity pbe0 1/18=20,19=15,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=9,25=1,30=1,71=1,74=-78/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 6/7=2,8=2,9=2,10=2/1 7/12=2/1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1212,11=9,25=1,30=1,71=1,74=-78/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 7/12=2/1,2,3,16 1/18=20,19=15/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2/1 99/9=10/99 Scaling factors Berny optimization. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.1094 1.1094 1.1094 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 5 5 5 3 3 4 4 -120.0 120.0 -120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 21 16 16 16 A B1 B2 B3 19 16 16 16 A B1 B2 B3 90 69 13.2004329452 2 4.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.05082 0.05715 0.08641 0.16000 0.16000 0.32664 0.32664 0.32664 0.36497 0.00000000e+00 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.05008 2.05008 2.05008 2.05008 1.91063 1.91063 1.91063 1.91063 1.91063 1.91063 -2.09440 2.09440 -2.09440 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.05008 2.05008 2.05008 2.05008 1.91063 1.91063 1.91063 1.91063 1.91063 1.91063 -2.09440 2.09440 -2.09440 2.09440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.377962e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.0849 1.0849 1.0849 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 -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 2 2 2 1 1 1 4 5 5 3 3 4 -120.0 120.0 -120.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 10061003 10011000 10011000 10011000 10011000 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.109401 0.000000 1.109401 1.811644 0.000000 1.109401 1.811644 1.811644 0.000000 1.109401 1.811644 1.811644 1.811644 0.000000 CH4 TD 24 D2 4 D2 4 10061003 10011000 10011000 10011000 10011000 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; 152.7869186 152.7869186 152.7869186 -10.54571 -0.79118 -0.45299 -0.45299 -0.45299 0.01847 0.05943 0.05943 0.05943 0.11768 0.11768 0.11768 0.15158 0.22833 0.22833 0.22833 0.30293 0.45890 0.45890 0.45890 0.54826 0.54826 0.64103 0.64103 0.64103 0.70701 0.78614 0.92372 0.92372 0.92372 1.11247 1.11247 1.11247 1.21560 1.21560 1.21560 1.43556 1.43556 1.51824 1.51824 1.51824 1.63762 2.66950 2.66950 2.66950 2.93260 3.24825 3.24825 3.24825 3.39027 3.39027 3.67943 3.67943 3.67943 3.93763 3.93763 3.93763 4.16000 4.16000 4.19796 4.19796 4.19796 4.28387 5.13110 5.13110 5.13110 24.40357 1-A1. 0.0000 0.0000 -0.0000 0.0000 -8.4070 -8.4070 -8.4070 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8450 -17.2115 -17.2115 -17.2115 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -5.1252 -5.1252 -5.1252 0.0000 -0.0000 0.0000 10061003 10011000 10011000 10011000 10011000 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; 0.000000 1.084856 0.000000 1.084856 1.771562 0.000000 1.084856 1.771562 1.771562 0.000000 1.084856 1.771562 1.771562 1.771562 0.000000 CH4 TD 24 D2 4 D2 4 10061003 10011000 10011000 10011000 10011000 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; 159.7788037 159.7788037 159.7788037 = 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(T2)|(T2)|(T2)|Virtual|(A1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(A1)|(T1)|(T1)|(T1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(T1)|(T1)|(T1)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1) IDoAtm=11111 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=6180692. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.04D-04 Max=2.98D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.32D-04 Max=1.62D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.86D-05 Max=2.65D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.74D-06 Max=1.40D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.49D-07 Max=8.03D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.24D-09 Max=6.05D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.54D-10 Max=3.64D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.37D-11 Max=1.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 1 1 1 1 -0.000000000 -0.000000000 0.000000000 -0.009126484 -0.009126484 -0.009126484 0.009126484 0.009126484 -0.009126484 0.009126484 -0.009126484 0.009126484 -0.009126484 0.009126484 0.009126484 0.009126484 0.008162975 IDoAtm=11111 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=6180692. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.82D-04 Max=2.91D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.07D-04 Max=1.47D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.63D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.58D-06 Max=1.25D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.39D-07 Max=7.80D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.61D-09 Max=5.59D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.20D-10 Max=3.34D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.11D-11 Max=1.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. 5 -40.4479660190 IDoAtm=11111 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=6180692. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.83D-04 Max=2.91D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.08D-04 Max=1.47D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.64D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.58D-06 Max=1.26D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.39D-07 Max=7.80D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.63D-09 Max=5.61D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.21D-10 Max=3.35D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.12D-11 Max=1.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. PT35.100S 2023-07-25T14:47:00.000 1-A1. Mulliken charges: 1 1 2 3 4 5 C H H H H -0.224715 0.056179 0.056179 0.056179 0.056179 0.00000 -10.53431 -0.79959 -0.45789 -0.45789 -0.45789 0.01924 0.05971 0.05971 0.05971 0.11910 0.11910 0.11910 0.15182 0.23267 0.23267 0.23267 0.31105 0.46089 0.46089 0.46089 0.55285 0.55285 0.64579 0.64579 0.64579 0.72772 0.77716 0.93723 0.93723 0.93723 1.11728 1.11728 1.11728 1.22901 1.22901 1.22901 1.45115 1.45115 1.53312 1.53312 1.53312 1.67368 2.64126 2.64126 2.64126 2.89105 3.26963 3.26963 3.26963 3.36246 3.36246 3.72944 3.72944 3.72944 3.92318 3.92318 3.92318 4.21750 4.21750 4.22743 4.22743 4.22743 4.34662 5.21143 5.21143 5.21143 24.49401 1-A1. Mulliken charges: 1 1 2 3 4 5 C H H H H -0.248380 0.062095 0.062095 0.062095 0.062095 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 0.0000 0.0000 -8.3347 -8.3347 -8.3347 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7716 -16.5429 -16.5429 -16.5429 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -4.9582 -4.9582 -4.9582 0.0000 0.0000 0.0000 (A1)|(A1)|(T2)|(T2)|(T2)|Virtual|(A1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(A1)|(T1)|(T1)|(T1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(T1)|(T1)|(T1)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1) (A1)|(A1)|(T2)|(T2)|(T2)|Virtual|(A1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(A1)|(T1)|(T1)|(T1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(T1)|(T1)|(T1)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1) 0 1-A1 -40.447966 -40.4755852 4.75E-9 1.618E-7 TD [O(C1),4C3(H1)] 0. 0. 0. -0.000000000 0.000000000 0.000000000 -0.000000181 -0.000000181 -0.000000181 0.000000181 0.000000181 -0.000000181 0.000000181 -0.000000181 0.000000181 -0.000000181 0.000000181 0.000000181 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; Gaussian 16 GINC-COMP-3-23 MICNIC Scaling factors ES64L-G16RevC.01 1 TD[O(C),4C3(H)] RPBE0DH-FC 6-311++G(2d,2p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE0DH(FC)/6-311++G(2d,2p) Freq 10061003 10011000 10011000 10011000 10011000 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; Scaling factors Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.0849 1.0849 1.0849 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 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 2 2 2 3 1 1 1 1 4 5 5 5 3 3 4 4 -120.0 120.0 -120.0 120.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.03776 0.04253 0.06457 0.13218 0.13275 0.35827 0.35829 0.35856 0.36415 Angle between quadratic step and forces= 0.00 degrees. 1 0.00000046 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.05008 2.05008 2.05008 2.05008 1.91063 1.91063 1.91063 1.91063 1.91063 1.91063 -2.09440 2.09440 -2.09440 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.05008 2.05008 2.05008 2.05008 1.91063 1.91063 1.91063 1.91063 1.91063 1.91063 -2.09440 2.09440 -2.09440 2.09440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.345223e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 1 2 3 4 5 1.0849 1.0849 1.0849 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 5 4 5 5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 -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 2 2 2 1 1 1 4 5 5 3 3 4 -120.0 120.0 -120.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311++G(2d,2p) (5D, 7F) 21 16 16 16 A B1 B2 B3 19 16 16 16 A B1 B2 B3 67 90 69 5 5 13.4990955660 5 5 2 4.00e+00 60 F 0.000000 1.084856 0.000000 1.084856 1.771562 0.000000 1.084856 1.771562 1.771562 0.000000 1.084856 1.771562 1.771562 1.771562 0.000000 CH4 TD 24 D2 4 D2 4 10061003 10011000 10011000 10011000 10011000 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;; 159.7788037 159.7788037 159.7788037 (A1)|(A1)|(T2)|(T2)|(T2)|Virtual|(A1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(A1)|(T1)|(T1)|(T1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(T1)|(T1)|(T1)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1) 1 -40.4479660190 IDoAtm=11111 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=6168167. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 18. 15 vectors produced by pass 0 Test12= 1.72D-15 5.56D-09 XBig12= 5.53D+00 8.47D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.72D-15 5.56D-09 XBig12= 1.11D-01 1.15D-01. 15 vectors produced by pass 2 Test12= 1.72D-15 5.56D-09 XBig12= 7.91D-04 1.04D-02. 15 vectors produced by pass 3 Test12= 1.72D-15 5.56D-09 XBig12= 2.21D-06 4.52D-04. 15 vectors produced by pass 4 Test12= 1.72D-15 5.56D-09 XBig12= 1.78D-09 1.83D-05. 10 vectors produced by pass 5 Test12= 1.72D-15 5.56D-09 XBig12= 1.92D-12 6.31D-07. 3 vectors produced by pass 6 Test12= 1.72D-15 5.56D-09 XBig12= 2.12D-15 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 88 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. IDoAtm=11111 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=6180692. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.83D-04 Max=2.91D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.08D-04 Max=1.47D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.64D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.58D-06 Max=1.26D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.39D-07 Max=7.80D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.63D-09 Max=5.61D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.21D-10 Max=3.35D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.12D-11 Max=1.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT51.700S 2023-07-25T14:47:14.000 -10.53431 -0.79959 -0.45789 -0.45789 -0.45789 0.01924 0.05971 0.05971 0.05971 0.11910 0.11910 0.11910 0.15182 0.23267 0.23267 0.23267 0.31105 0.46089 0.46089 0.46089 0.55285 0.55285 0.64579 0.64579 0.64579 0.72772 0.77716 0.93723 0.93723 0.93723 1.11728 1.11728 1.11728 1.22901 1.22901 1.22901 1.45115 1.45115 1.53312 1.53312 1.53312 1.67368 2.64126 2.64126 2.64126 2.89105 3.26963 3.26963 3.26963 3.36246 3.36246 3.72944 3.72944 3.72944 3.92318 3.92318 3.92318 4.21750 4.21750 4.22743 4.22743 4.22743 4.34662 5.21143 5.21143 5.21143 24.49401 1-A1. Mulliken charges: 1 1 2 3 4 5 C H H H H -0.248380 0.062095 0.062095 0.062095 0.062095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 0.00000 15.164 0.000 15.164 -0.000 -0.000 15.164 15.791 0.000 15.791 -0.000 -0.000 15.791 -0.0012 -0.0009 -0.0007 7.6545 7.6545 7.6545 1355.6073 1355.6073 1355.6073 1 2 3 4 5 6 7 8 9 T2|T2|T2|E|E|A1|T2|T2|T2 1355.6073 1355.6073 1355.6073 1583.9827 1583.9827 3089.9385 3212.0991 3212.0991 3212.0991 1.1794 1.1794 1.1794 1.0078 1.0078 1.0078 1.1013 1.1013 1.1013 1.2769 1.2769 1.2769 1.4898 1.4898 5.6694 6.6949 6.6949 6.6949 14.3383 14.3383 14.3383 0.0000 0.0000 0.0000 18.9352 18.9352 18.9352 0.01 0.01 0.12 0.22 0.22 -0.34 -0.24 -0.24 -0.40 0.19 -0.27 -0.37 -0.27 0.19 -0.37 -0.09 0.09 0.00 0.43 -0.42 -0.01 0.43 -0.43 0.00 0.11 -0.09 -0.33 0.11 -0.09 0.33 -0.09 -0.09 0.01 0.11 0.13 -0.36 0.07 0.08 0.29 0.45 0.40 -0.03 0.40 0.45 -0.04 -0.00 -0.00 0.00 0.35 -0.35 -0.00 -0.35 0.35 -0.00 -0.35 -0.35 0.00 0.35 0.35 0.00 0.00 0.00 -0.00 -0.20 -0.20 0.41 0.20 0.20 0.41 0.20 -0.20 -0.41 -0.20 0.20 -0.41 -0.00 -0.00 -0.00 0.29 0.29 0.29 -0.29 -0.29 0.29 -0.29 0.29 -0.29 0.29 -0.29 -0.29 0.08 0.04 -0.01 -0.32 -0.33 -0.34 -0.41 -0.42 0.42 -0.09 0.12 -0.11 -0.18 0.21 0.20 -0.04 0.08 -0.02 -0.07 -0.04 -0.07 -0.22 -0.19 0.20 0.44 -0.44 0.45 0.30 -0.29 -0.31 -0.00 -0.03 -0.09 0.38 0.37 0.36 -0.18 -0.19 0.17 0.21 -0.21 0.19 -0.36 0.35 0.34 6 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 1 1 1 1 12.00000 1.00783 1.00783 1.00783 1.00783 16.03130 11.29525 11.29525 11.29525 -0.49012 0.0 0.87165 0.87165 0.0 0.49012 0.0 1.0 0.0 spherical 12 7.66817 7.66817 7.66817 159.77880 159.77880 159.77880 119393.4 1950.42 1950.42 1950.42 2279.00 2279.00 4445.73 4621.49 4621.49 4621.49 0.045475 0.048341 0.049285 0.028173 -40.430111 -40.427244 -40.426300 -40.447412 30.334 6.442 44.434 0.000 0.000 0.000 0.889 2.981 34.261 0.889 2.981 10.091 28.557 0.481 0.081 0.109998e-12 -12.958614 -29.838311 0.908263e+08 7.958212 18.324460 0.121751e-20 -20.914529 -48.157483 0.100530e+01 0.002297 0.005288 0.100000e+01 0.000000 0.000000 0.252294e+07 6.401907 14.740936 0.358103e+02 1.554008 3.578236 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -8.3347 -8.3347 -8.3347 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7716 -16.5429 -16.5429 -16.5429 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -4.9582 -4.9582 -4.9582 0.0000 -0.0000 -0.0000 (A1)|(A1)|(T2)|(T2)|(T2)|Virtual|(A1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(A1)|(T1)|(T1)|(T1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(E)|(E)|(T2)|(T2)|(T2)|(T1)|(T1)|(T1)|(E)|(E)|(T2)|(T2)|(T2)|(A1)|(T2)|(T2)|(T2)|(A1) 0 1-A1 -40.447966 -40.4755852 2.306E-10 1.611E-7 0.0454746 0.0483408 -40.4272444 -40.4263002 -40.4474124 TD [O(C1),4C3(H1)] 0. 0. 0. -0.0204184 0. 0. 0. -0.0204184 0. 0. 0. -0.0204184 0.0051046 -0.0654395 -0.0654395 -0.0654395 0.0051046 -0.0654395 -0.0654395 -0.0654395 0.0051046 0.0051046 -0.0654395 0.0654395 -0.0654395 0.0051046 0.0654395 0.0654395 0.0654395 0.0051046 0.0051046 0.0654395 -0.0654395 0.0654395 0.0051046 0.0654395 -0.0654395 0.0654395 0.0051046 0.0051046 0.0654395 0.0654395 0.0654395 0.0051046 -0.0654395 0.0654395 -0.0654395 0.0051046 15.1637241|0.|15.1637241|0.|0.|15.163724 0.000000000 -0.000000000 0.000000000 -0.000000180 -0.000000180 -0.000000180 0.000000180 0.000000180 -0.000000180 0.000000180 -0.000000180 0.000000180 -0.000000180 0.000000180 0.000000180 12.0107 AuxInfo=1/0/N:1/rA:5CHHHH/rB:s1;s1;s1;s1;/rC:;;;;;