Gaussian 16 GINC-N7074 HUILINGS Title Card Required ES64L-G16RevA.03 13-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 4 4 4 5 29 (5D, 7F) def2SVP 2 2 2 2 2 2 2 C3V[C3(C),3SGV(H)] C3V[C3(C),3SGV(H)] C3V[C3(C),3SGV(H)] C3V[C3(C),3SGV(H)] C3V[C3(C),3SGV(H)] C3V[C3(C),3SGV(H)] C3V[C3(C),3SGV(H)] UwB97XD def2SVP FOpt #popt freq uwb97xd guess=mix def2svp 12.0107 0 2 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.3828,.6938,0;-.0261,-.315,0;-.0261,1.1982,.8737;-1.4528,.6938,0; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2186225.1.pod_smp.q/Gau-58155.inp" -scrdir="/work/2186225.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq uwb97xd guess=mix def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 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 1 2 3 4 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 1 1 1 2 3 4 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 2 2 3 1 1 1 3 4 4 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 2 1 4 3 120.0 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 20 10 A' A" 19 10 A' A" 46 30 9.8106079261 2 4.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 120 NPrTT= 400 LenC2= 121 LenP2D= 394. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 29 RedAO= T EigKep= 1.72D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 Berny optimization. local minimum Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00691 0.16000 0.16098 0.35448 0.37230 0.37230 -1.30800261e-09 R1 R2 R3 A1 A2 A3 D1 2.06047 2.06047 2.06047 2.09440 2.09440 2.09440 -3.14111 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00049 -0.00006 -0.00006 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00050 2.06044 2.06044 2.06044 2.09440 2.09440 2.09440 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000008 0.000183 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.464919e-09 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.0904 1.0904 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 120.0 120.0 120.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0001802402 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.3828,.6938,0;-.0261,-.315,0;-.0261,1.1982,.8737;-1.4528,.6938,0; 0.000000 1.070000 0.000000 1.070000 1.747302 0.000000 1.070000 1.747303 1.747303 0.000000 CH3(2) C3V 6 CS 2 CS 2 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,.1189;0,1.0088,-.2378;.8737,-.5044,-.2378;-.8737,-.5044,-.2378; 273.8152493 273.8152493 164.2463738 -10.30840 -0.78668 -0.49481 -0.49481 -0.34479 0.16756 0.22712 0.22712 0.51002 0.51002 0.55587 0.67602 0.75308 0.77543 0.77543 1.22842 1.22842 1.62109 1.62726 1.76487 1.76487 2.05455 2.05455 2.26099 2.53548 2.53548 2.82633 3.01826 3.01826 -10.29548 -0.74835 -0.48009 -0.48009 -0.00935 0.17300 0.23666 0.23666 0.51454 0.51454 0.62975 0.69058 0.76913 0.79184 0.79184 1.25335 1.25335 1.62723 1.65934 1.76905 1.76905 2.08697 2.08697 2.29670 2.56605 2.56605 2.84406 3.04345 3.04345 2-A1. 0.0000 -0.0000 -0.6568 0.6568 -7.4156 -7.4156 -8.2180 -0.0000 0.0000 -0.0000 0.2675 0.2675 -0.5350 -0.0000 0.0000 -0.0000 0.0000 0.5092 -1.0789 0.0000 -0.5092 -0.6436 0.0000 -0.0000 -0.6436 0.0000 -13.9910 -13.9910 -10.0786 0.0000 -0.0000 0.0000 -0.2676 -0.0000 -0.0000 -4.6637 -4.0858 -4.0858 0.2676 -0.0000 0.0000 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.4155,.6475,.0801;.0144,-.3528,-.0444;.0144,1.2555,.8842;-1.5019,.7194,-.0444; 0.000000 1.095909 0.000000 1.095909 1.857145 0.000000 1.095909 1.857145 1.857145 0.000000 CH3(2) C3V 6 CS 2 CS 2 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,.0755;0,1.0722,-.1511;.9286,-.5361,-.1511;-.9286,-.5361,-.1511; 271.4161041 271.4161041 145.3919116 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.4435,.6079,.1487;.0305,-.3513,-.0715;.0305,1.2782,.8693;-1.5059,.7351,-.0715; 0.000000 1.092362 0.000000 1.092362 1.881621 0.000000 1.092362 1.881621 1.881621 0.000000 CH3(2) C3V 6 CS 2 CS 2 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,.0381;0,1.0864,-.0763;.9408,-.5432,-.0763;-.9408,-.5432,-.0763; 278.3369526 278.3369526 141.6341419 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.49,.5421,.2627;.0461,-.3292,-.1097;.0461,1.3003,.8311;-1.4902,.7571,-.1097; 0.000000 1.088733 0.000000 1.088733 1.881618 0.000000 1.088733 1.881618 1.881618 0.000000 CH3(2) C3V 6 CS 2 CS 2 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,-.024;0,1.0864,.048;.9408,-.5432,.048;-.9408,-.5432,.048; 281.2973974 281.2973974 141.6345399 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.4708,.5693,.2156;.0418,-.342,-.0953;.0418,1.2942,.8494;-1.5008,.7488,-.0953; 0.000000 1.090815 0.000000 1.090815 1.889329 0.000000 1.090815 1.889329 1.889329 0.000000 CH3(2) C3V 6 CS 2 CS 2 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,.0016;0,1.0908,-.0033;.9447,-.5454,-.0033;-.9447,-.5454,-.0033; 280.9525738 280.9525738 140.4808108 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.4721,.5675,.2187;.042,-.341,-.0962;.042,1.2945,.8481;-1.5,.7493,-.0962; 0.000000 1.090354 0.000000 1.090354 1.888549 0.000000 1.090354 1.888549 1.888549 0.000000 CH3(2) C3V 6 CS 2 CS 2 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,-.0001;0,1.0904,.0001;.9443,-.5452,.0001;-.9443,-.5452,.0001; 281.1935990 281.1935990 140.5968038 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.4721,.5675,.2187;.042,-.341,-.0962;.042,1.2945,.8481;-1.5,.7493,-.0962; 0.000000 1.090354 0.000000 1.090354 1.888549 0.000000 1.090354 1.888549 1.888549 0.000000 CH3(2) C3V 6 CS 2 CS 2 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,-.0001;0,1.0904,.0001;.9443,-.5452,.0001;-.9443,-.5452,.0001; 281.1935990 281.1935990 140.5968038 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= 30 30 30 30 30 MxSgAt= 4 MxSgA2= 4. 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. One-electron integral symmetry used in STVInt 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 120 NPrTT= 400 LenC2= 121 LenP2D= 391. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 29 RedAO= T EigKep= 2.27D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 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= 30 30 30 30 30 MxSgAt= 4 MxSgA2= 4. 1 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(E)|(E)|(A1)|Virtual|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|Beta|Orbitals:|Occupied|(A1)|(A1)|(?A)|(?A) (?A)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|Initial|guess|<Sx>=|0.0000|<Sy>=|0.0000|<Sz>=|0.5000|<S**2>=|1.0000|S=|0.6180|Leave|Link|401|at|Wed|Mar|13|16:36:13|2024,|MaxMem=|2147483648|cpu:|1.7|elap:|0.2 0.7529 1 2 3 4 C H H H 13 1 1 1 0.45342 -0.00583 -0.00583 -0.00583 509.73498 -26.07242 -26.07242 -26.07242 181.88612 -9.30329 -9.30329 -9.30329 170.02929 -8.69682 -8.69682 -8.69682 1 2 3 4 -0.490895 -0.067714 0.031781 0.031781 -0.490895 0.064946 -0.034549 -0.034549 0.981790 0.002768 0.002768 0.002768 1 2 3 4 0.000000 -0.000000 -0.057443 0.057443 0.000000 0.000000 -0.026975 0.026975 -0.000000 -0.031148 0.015574 0.015574 0.8144 -0.5803 -0.0 0.5803 0.8144 -0.0 0.0 -0.0 1.0 -0.4909 -0.4909 0.9818 -65.873 -65.873 131.747 -23.505 -23.505 47.011 -21.973 -21.973 43.946 1 C 13 1.0 0.0 -0.0 -0.0 0.3831 0.9237 -0.0 0.9237 -0.3831 -0.0677 -0.0102 0.0779 -36.129 -5.416 41.545 -12.892 -1.933 14.824 -12.051 -1.807 13.858 2 H 1 0.5 0.866 0.0 0.3318 -0.1916 0.9237 0.7999 -0.4618 -0.3831 -0.0677 -0.0102 0.0779 -36.129 -5.416 41.545 -12.892 -1.933 14.824 -12.051 -1.807 13.858 3 H 1 2.22044605e-16 -3.33066907e-16 -2.58403338e-01 1 2 3 4 6 1 1 1 -0.007349668 -0.010393730 0.018002615 0.014147729 -0.017215066 -0.013164463 0.014148182 0.020008031 0.008326312 -0.020946243 0.007600765 -0.013164463 0.020946243 0.014421052 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7535 0.7539 0.7540 0.7541 open 1 1 1 -39.7924939320139 -39.7924983178681 -0.000004385854 -39.7924988966998 -0.000000578832 -39.7924989711395 -0.000000074440 -39.7924989828663 -0.000000011727 -39.7924989835544 -0.000000000688 -39.7924989835725 -0.000000000018 -39.7924989835731 -0.000000000001 -39.7924989836 8 0.7541 3.925020672865e+01 -1.106781595363e+02 2.205925170066e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147383211 LenY= 2147381870 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. 0.7541 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 C H H H 13 1 1 1 0.19413 -0.01397 -0.01397 -0.01397 218.24090 -62.43202 -62.43202 -62.43202 77.87378 -22.27730 -22.27730 -22.27730 72.79733 -20.82508 -20.82508 -20.82508 1 2 3 4 -0.551010 -0.075109 0.040713 0.040713 -0.551010 0.079321 -0.036502 -0.036502 1.102019 -0.004212 -0.004212 -0.004212 1 2 3 4 0.000000 -0.000000 -0.066870 0.066870 -0.000000 -0.000000 0.000013 -0.000013 0.000000 0.000014 -0.000007 -0.000007 0.9536 -0.3011 0.0 0.3011 0.9536 -0.0 0.0 0.0 1.0 -0.551 -0.551 1.102 -73.94 -73.94 147.88 -26.384 -26.384 52.767 -24.664 -24.664 49.328 1 C 13 1.0 0.0 0.0 -0.0 -2.0E-4 1.0 -0.0 1.0 2.0E-4 -0.0751 -0.0042 0.0793 -40.075 -2.247 42.322 -14.3 -0.802 15.101 -13.367 -0.75 14.117 2 H 1 0.5 0.866 0.0 -1.0E-4 1.0E-4 1.0 0.866 -0.5 2.0E-4 -0.0751 -0.0042 0.0793 -40.075 -2.247 42.322 -14.3 -0.802 15.101 -13.367 -0.75 14.117 3 H 1 PT96.100S Wed Mar 13 16:36:26 2024 2.22044605e-16 -1.11022302e-15 1.34106466e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E) (A1)|(?A)|(?B)|(?B)|(?B)|(?B)|(?A)|(A1)|(?A)|(?B)|(?B)|(?C)|(?C)|(?A)|(?B)|(?B)|(A1)|(?A)|(?B)|(?B)|(?C)|(?C)|(?A)|(?B)|(?B)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-10.30846|-0.77164|-0.50239|-0.50239|-0.31232|Alpha|virt.|eigenvalues|--|0.16097|0.22584|0.22584|0.53221|0.53221|Alpha|virt.|eigenvalues|--|0.55453|0.57495|0.72069|0.77392|0.77392|Alpha|virt.|eigenvalues|--|1.27391|1.27391|1.55831|1.68565|1.68565|Alpha|virt.|eigenvalues|--|1.81283|1.90183|2.29267|2.29267|2.30986|Alpha|virt.|eigenvalues|--|2.30986|2.91318|2.98799|2.98799|Beta|occ.|eigenvalues|--|-10.29638|-0.72640|-0.48941|-0.48941|Beta|virt.|eigenvalues|--|0.01762|0.17262|0.23159|0.23159|0.53329|Beta|virt.|eigenvalues|--|0.53329|0.56943|0.64846|0.74381|0.78567|Beta|virt.|eigenvalues|--|0.78567|1.30670|1.30670|1.55653|1.68838|Beta|virt.|eigenvalues|--|1.68838|1.82174|1.97815|2.31559|2.31559|Beta|virt.|eigenvalues|--|2.34572|2.34572|2.93496|3.00349|3.00349|Condensed|to|atoms|(all|electrons):|1|2|3|4|1|C|5.023088|0.406568|0.406568|0.406568|2|H|0.406568|0.563891|-0.025695|-0.025695|3|H|0.406568|-0.025695|0.563891|-0.025695|4|H|0.406568|-0.025695|-0.025695|0.563891|Atomic-Atomic|Spin|Densities.|1|2|3|4|1|C|1.134769|0.000358|0.000358|0.000358|2|H|0.000358|-0.048143|0.001252|0.001252|3|H|0.000358|0.001252|-0.048143|0.001252|4|H|0.000358|0.001252|0.001252|-0.048143|Mulliken|charges|and|spin|densities:|1|2|1|C|-0.242792|1.135842|2|H|0.080931|-0.045281|3|H|0.080931|-0.045281|4|H|0.080931|-0.045281|Sum|of|Mulliken|charges|=|-0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|1|C|-0.000000|1.000000|Electronic|spatial|extent|(au):|<R**2>=|29.7011|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0003|Tot=|0.0003|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-7.0673|YY=|-7.0673|ZZ=|-8.6831|XY=|-0.0000|XZ=|0.0000|YZ=|-0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|0.5386|YY=|0.5386|ZZ=|-1.0772|XY=|-0.0000|XZ=|0.0000|YZ=|-0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.8425|ZZZ=|0.0005|XYY=|-0.0000|XXY=|-0.8425|XXZ=|0.0003|XZZ=|-0.0000|YZZ=|0.0000|YYZ=|0.0003|XYZ=|-0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-14.1372|YYYY=|-14.1372|ZZZZ=|-9.3541|XXXY=|-0.0000|XXXZ=|0.0000|YYYX=|-0.0000|YYYZ=|0.0002|ZZZX=|-0.0000|ZZZY=|0.0000|XXYY=|-4.7124|XXZZ=|-4.2863|YYZZ=|-4.2863|XXYZ=|-0.0002|YYXZ=|0.0000|ZZXY=|-0.0000|N-N=|9.576202123431D+00|E-N=-1.106781595012D+02|KE=|3.925020672865D+01 (A1)|(A1)|(E)|(E)|(A1)|Virtual|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|Beta|Orbitals:|Occupied|(A1)|(A1)|(E)|(E) (?A)|(?A)|(?B)|(?B)|(A1)|Virtual|(?A)|(?B)|(?B)|(?B)|(?B)|(?A)|(A1)|(?A)|(?B)|(?B)|(?B)|(?B)|(?A)|(?B)|(?B)|(A1)|(?A)|(?B)|(?B)|(?B)|(?B)|(?A)|(?B)|(?B)|Beta|Orbitals:|Occupied|(?A)|(?A)|(?B)|(?B) 0 -39.792499 0.754122 0. 0.75001 7.109E-9 6.239E-6 0.2669491,0.1334814,-0.4004305,-0.1887667,0.3269561,0.4623737 C03V [C3(C1),3SGV(H1)] 0.0000447 0.0000632 -0.0001095 0.000001903 0.000002691 -0.000004662 -0.000006236 0.000009006 0.000004984 -0.000006237 -0.000008820 -0.000005307 0.000010570 -0.000002878 0.000004984 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.4721,.5675,.2187;.042,-.341,-.0962;.042,1.2945,.8481;-1.5,.7493,-.0962; Gaussian 16 GINC-N7074 HUILINGS Title Card Required ES64L-G16RevA.03 2 C3V[C3(C),3SGV(H)] UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.4721,.5675,.2187;.042,-.341,-.0962;.042,1.2945,.8481;-1.5,.7493,-.0962; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2186225.1.pod_smp.q/Gau-58156.chk" Berny optimization. R1 R2 R3 1 1 1 2 3 4 1.0904 1.0904 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 3 1 1 1 3 4 4 120.0 120.0 120.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 -179.9724 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. 0.00714 0.09227 0.09227 0.37030 0.37673 0.37674 Angle between quadratic step and forces= 73.97 degrees. 1 2 0.00009488 0.00000001 0.00000002 0.00000002 R1 R2 R3 A1 A2 A3 D1 2.06047 2.06047 2.06047 2.09440 2.09440 2.09440 -3.14111 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00048 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00048 2.06044 2.06044 2.06044 2.09440 2.09440 2.09440 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000008 0.000173 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.378454e-09 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.0904 1.0904 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 120.0 120.0 120.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 10 A' A" 19 10 A' A" 29 46 30 5 4 9.5764749582 4 4 2 4.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0002728347 0.000000 1.090354 0.000000 1.090354 1.888549 0.000000 1.090354 1.888549 1.888549 0.000000 CH3(2) C3V 6 CS 2 CS 2 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,-.0001;0,1.0904,.0001;.9443,-.5452,.0001;-.9443,-.5452,.0001; 281.1935990 281.1935990 140.5968038 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. One-electron integral symmetry used in STVInt 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 120 NPrTT= 400 LenC2= 121 LenP2D= 391. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 29 RedAO= T EigKep= 2.27D-02 NBF= 19 10 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 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= 30 30 30 30 30 MxSgAt= 4 MxSgA2= 4. 1 Alpha Occupied (?A) (?A) (?B) (?B) (A1) Virtual (?A) (?B) (?B) (?B) (?B) (?A) (A1) (?A) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (A1) (?A) (?B) (?B) (?B) (?B) (?A) (?B) (?B) Beta Occupied (?A) (?A) (?B) (?B) Virtual (A1) (?A) (?B) (?B) (?B) (?B) (?A) (A1) (?A) (?B) (?B) (?C) (?C) (?A) (?B) (?B) (A1) (?A) (?B) (?B) (?C) (?C) (?A) (?B) (?B) open 1 1 1 -39.7924989835730 -39.7924989836 1 0.7541 3.925020673242e+01 -1.106781595050e+02 2.205925166558e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147383211 LenY= 2147381870 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. 0.7541 Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 1158 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=7066035. 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= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.44D-15 1.11D-08 XBig12= 6.91D+00 1.22D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.44D-15 1.11D-08 XBig12= 1.87D-01 2.76D-01. 9 vectors produced by pass 2 Test12= 2.44D-15 1.11D-08 XBig12= 1.95D-03 1.86D-02. 9 vectors produced by pass 3 Test12= 2.44D-15 1.11D-08 XBig12= 1.30D-05 1.29D-03. 9 vectors produced by pass 4 Test12= 2.44D-15 1.11D-08 XBig12= 6.21D-08 1.30D-04. 9 vectors produced by pass 5 Test12= 2.44D-15 1.11D-08 XBig12= 3.95D-10 6.66D-06. 7 vectors produced by pass 6 Test12= 2.44D-15 1.11D-08 XBig12= 3.36D-12 7.21D-07. 4 vectors produced by pass 7 Test12= 2.44D-15 1.11D-08 XBig12= 1.45D-14 8.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 65 with 9 vectors. FullF1: Do perturbations 1 to 9. Isotropic polarizability for W= 0.000000 10.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 12.142 -0.000 12.138 -0.000 -0.000 6.888 11.166 0.000 11.166 -0.000 -0.000 6.636 1 2 3 4 C H H H 13 1 1 1 0.19413 -0.01397 -0.01397 -0.01397 218.24090 -62.43202 -62.43202 -62.43202 77.87378 -22.27730 -22.27730 -22.27730 72.79733 -20.82508 -20.82508 -20.82508 1 2 3 4 -0.551010 -0.075109 0.040713 0.040713 -0.551010 0.079321 -0.036502 -0.036502 1.102019 -0.004212 -0.004212 -0.004212 1 2 3 4 -0.000000 -0.000000 -0.066870 0.066870 0.000000 0.000000 0.000013 -0.000013 0.000000 0.000014 -0.000007 -0.000007 0.9599 0.2802 -0.0 -0.2802 0.9599 -0.0 0.0 0.0 1.0 -0.551 -0.551 1.102 -73.94 -73.94 147.88 -26.384 -26.384 52.767 -24.664 -24.664 49.328 1 C 13 1.0 0.0 -0.0 0.0 -2.0E-4 1.0 -0.0 1.0 2.0E-4 -0.0751 -0.0042 0.0793 -40.075 -2.247 42.322 -14.3 -0.802 15.101 -13.367 -0.75 14.117 2 H 1 0.5 0.866 -0.0 -1.0E-4 1.0E-4 1.0 0.866 -0.5 2.0E-4 -0.0751 -0.0042 0.0793 -40.075 -2.247 42.322 -14.3 -0.802 15.101 -13.367 -0.75 14.117 3 H 1 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT32.400S Wed Mar 13 16:36:30 2024 2.33006123e-16 -3.40597665e-16 1.34105120e-04 1.21415273e+01 -1.64918105e-11 1.21380256e+01 -1.32699487e-11 -9.56723781e-06 6.88798140e+00 -15.7173 -6.1560 -0.0129 4.4950 82.7621 82.9728 472.3927 1383.1321 1383.1375 1 2 3 4 5 6 A1|?A|?A|?B|?A|?A 472.3895 1383.1321 1383.1375 3115.9460 3324.4144 3324.4280 1.2356 1.1007 1.1007 1.0078 1.1198 1.1198 0.1625 1.2406 1.2406 5.7652 7.2915 7.2916 89.3606 4.3750 4.3899 0.0000 1.4579 1.4467 0.00 -0.00 -0.14 -0.00 -0.00 0.57 -0.00 0.00 0.57 0.00 0.00 0.57 -0.09 -0.00 -0.00 0.81 -0.00 0.00 0.14 0.38 0.00 0.14 -0.38 -0.00 0.00 -0.09 0.00 -0.00 -0.08 0.00 0.38 0.59 -0.00 -0.38 0.59 -0.00 -0.00 -0.00 -0.00 -0.00 0.58 0.00 0.50 -0.29 0.00 -0.50 -0.29 0.00 0.00 -0.10 -0.00 0.00 0.81 0.00 -0.36 0.19 -0.00 0.36 0.19 -0.00 -0.10 -0.00 -0.00 -0.01 0.00 0.00 0.61 -0.36 0.00 0.61 0.36 -0.00 6 1 1 1 298.150 1.00000 1 2 3 4 6 1 1 1 12.00000 1.00783 1.00783 1.00783 15.02348 6.41814 6.41814 12.83629 0.97431 -0.22522 0.0 0.22522 0.97431 0.0 -0.0 -0.0 1.0 3 13.49517 13.49517 6.74758 281.19360 281.19360 140.59680 77777.9 679.66 1990.02 1990.03 4483.15 4783.09 4783.11 0.029624 0.032718 0.033662 0.010825 -39.762875 -39.759781 -39.758837 -39.781674 20.531 7.497 48.065 0.000 0.000 1.377 0.889 2.981 34.068 0.889 2.981 11.850 18.753 1.536 0.769 1 0.829 1.311 0.731 0.104924e-04 -4.979126 -11.464861 0.443580e+09 8.646972 19.910388 0.264169e-13 -13.578119 -31.264774 1 0.356346e+00 -0.448128 -1.031853 0.111681e+01 0.047978 0.110475 1 0.111399e+01 0.046881 0.107947 0.200000e+01 0.301030 0.693147 0.228881e+07 6.359609 14.643542 0.867668e+02 1.938354 4.463224 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (A1)|(?A)|(?B)|(?B)|(?B)|(?B)|(?A)|(A1)|(?A)|(?B)|(?B)|(?C)|(?C)|(?A)|(?B)|(?B)|(A1)|(?A)|(?B)|(?B)|(?C)|(?C)|(?A)|(?B)|(?B)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-10.30846|-0.77164|-0.50239|-0.50239|-0.31232|Alpha|virt.|eigenvalues|--|0.16097|0.22584|0.22584|0.53221|0.53221|Alpha|virt.|eigenvalues|--|0.55453|0.57495|0.72069|0.77392|0.77392|Alpha|virt.|eigenvalues|--|1.27391|1.27391|1.55831|1.68565|1.68565|Alpha|virt.|eigenvalues|--|1.81283|1.90183|2.29267|2.29267|2.30986|Alpha|virt.|eigenvalues|--|2.30986|2.91318|2.98799|2.98799|Beta|occ.|eigenvalues|--|-10.29638|-0.72640|-0.48941|-0.48941|Beta|virt.|eigenvalues|--|0.01762|0.17262|0.23159|0.23159|0.53329|Beta|virt.|eigenvalues|--|0.53329|0.56943|0.64846|0.74381|0.78567|Beta|virt.|eigenvalues|--|0.78567|1.30670|1.30670|1.55653|1.68838|Beta|virt.|eigenvalues|--|1.68838|1.82174|1.97815|2.31559|2.31559|Beta|virt.|eigenvalues|--|2.34572|2.34572|2.93496|3.00349|3.00349|Condensed|to|atoms|(all|electrons):|1|2|3|4|1|C|5.023088|0.406568|0.406568|0.406568|2|H|0.406568|0.563891|-0.025695|-0.025695|3|H|0.406568|-0.025695|0.563891|-0.025695|4|H|0.406568|-0.025695|-0.025695|0.563891|Atomic-Atomic|Spin|Densities.|1|2|3|4|1|C|1.134769|0.000358|0.000358|0.000358|2|H|0.000358|-0.048143|0.001252|0.001252|3|H|0.000358|0.001252|-0.048143|0.001252|4|H|0.000358|0.001252|0.001252|-0.048143|Mulliken|charges|and|spin|densities:|1|2|1|C|-0.242792|1.135842|2|H|0.080931|-0.045281|3|H|0.080931|-0.045281|4|H|0.080931|-0.045281|Sum|of|Mulliken|charges|=|0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|1|C|0.000000|1.000000|APT|charges:|1|1|C|-0.174051|2|H|0.058283|3|H|0.058084|4|H|0.058084|Sum|of|APT|charges|=|0.00040|APT|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|C|0.000399|Electronic|spatial|extent|(au):|<R**2>=|29.7011|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|-0.0000|Z=|0.0003|Tot=|0.0003|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-7.0673|YY=|-7.0673|ZZ=|-8.6831|XY=|-0.0000|XZ=|-0.0000|YZ=|-0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|0.5386|YY=|0.5386|ZZ=|-1.0772|XY=|-0.0000|XZ=|-0.0000|YZ=|-0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.8425|ZZZ=|0.0005|XYY=|-0.0000|XXY=|-0.8425|XXZ=|0.0003|XZZ=|-0.0000|YZZ=|-0.0000|YYZ=|0.0003|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-14.1372|YYYY=|-14.1372|ZZZZ=|-9.3541|XXXY=|-0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0002|ZZZX=|0.0000|ZZZY=|-0.0000|XXYY=|-4.7124|XXZZ=|-4.2863|YYZZ=|-4.2863|XXYZ=|-0.0002|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|9.576202123431D+00|E-N=-1.106781595091D+02|KE=|3.925020673242D+01 (?A)|(?A)|(?B)|(?B)|(A1)|Virtual|(?A)|(?B)|(?B)|(?B)|(?B)|(?A)|(A1)|(?A)|(?B)|(?B)|(?B)|(?B)|(?A)|(?B)|(?B)|(A1)|(?A)|(?B)|(?B)|(?B)|(?B)|(?A)|(?B)|(?B)|Beta|Orbitals:|Occupied|(?A)|(?A)|(?B)|(?B) 0 -39.792499 0.754122 0. 0.75001 1.017E-9 6.239E-6 0.029624 0.0327179 0.2669491,0.1334814,-0.4004305,-0.1887667,0.3269561,0.4623737 C03V [C3(C1),3SGV(H1)] 0.0000447 0.0000632 -0.0001095 -0.0755687 -0.0696792 0.1206211 -0.0696797 -0.1247719 0.1706155 0.1206213 0.1706148 -0.3218139 0.0447597 0.0509094 -0.0165482 0.0508929 0.0150013 -0.061387 -0.0165387 -0.0614139 0.1150883 0.0445681 -0.0112003 -0.0522461 -0.0110418 0.0368283 -0.0737172 -0.0521366 -0.0737551 0.0928545 -0.0136266 0.0301388 -0.0521527 0.029997 0.0732259 -0.0359543 -0.0522719 -0.0358891 0.1146517 11.5569981|-0.8241467|10.9716678|1.4303403|2.0212259|8.6388683 0.000001903 0.000002691 -0.000004662 -0.000006236 0.000009006 0.000004984 -0.000006236 -0.000008820 -0.000005307 0.000010570 -0.000002878 0.000004984 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:-.4721,.5675,.2187;.042,-.341,-.0962;.042,1.2945,.8481;-1.5,.7493,-.0962;