Gaussian 09 GINC-KIMIK2024 CBGUSER 000167370 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.90447 0 1 AuxInfo=1/0/N:1/rA:2IH/rB:s1;/rC:;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19439.inp" -scrdir="/scratch/" chk=000167370.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167370 1 2 127 1 126.9004000 1.0078250 5 1 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 1 2 1.6519 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 2 2 2 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28 NPrTT= 100 LenC2= 29 LenP2D= 100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 13 RedAO= T EigKep= 9.02D-02 NBF= 13 NBsUse= 13 1.00D-06 EigRej= -1.00D+00 NBFU= 13 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. local minimum Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.14474 R1 3.12168 0.00009 0.00000 0.00061 0.00061 3.12230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000088 0.000266 0.000432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.702511e-08 Optimization completed. -- Stationary point found. 1 0 0 126.90447 AuxInfo=1/0/N:1/rA:2IH/rB:s1;/rC:;; 0.0000000 185.2197006 185.2197006 0 0 126.90447 AuxInfo=1/0/N:1/rA:2IH/rB:s1;/rC:;; 0.0000000 185.2197006 185.2197006 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 13 13 13 13 13 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 1 1 -12.0059604399178 -12.0059198457884 0.000040594129 -12.0090023587914 -0.003082513003 -12.0090233747219 -0.000021015930 -12.0090237529825 -0.000000378261 -12.0090237531033 -0.000000000121 -12.0090237531045 -0.000000000001 -12.0090237531 7 3.979020803495e+00 -2.754903797058e+01 9.318614541101e+00 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=883153. IVT= 20129 IEndB= 20129 NGot= 939524096 MDV= 939499782 LenX= 939499782 LenY= 939498900 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= 91 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O V V V V V V V V V -0.665811 -0.387121 -0.253878 -0.253875 -0.067832 0.032666 0.041688 0.041689 0.697852 0.731453 0.731467 0.824633 10.442902 0.429151 0.552271 0.504047 0.504041 0.696520 0.142374 0.156416 0.156418 1.239744 1.118394 1.118394 1.878899 2.506844 3.979020803495D+00 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20.500S Sat Sep 9 18:47:24 2017 -0.06783 0.03267 0.04169 0.04169 0.69785 0.73145 0.73147 0.82463 10.44290 1 2 3 4 5 6 7 8 9 10 11 12 13 O|O|O|O|V|V|V|V|V|V|V|V|V -0.66581 -0.38712 -0.25388 -0.25388 -0.06783 0.03267 0.04169 0.04169 0.69785 0.73145 0.73147 0.82463 10.44290 0.50555 0.18825 0.00000 0.00000 -0.16148 -0.04047 0.00000 0.00000 -0.05446 0.00000 0.00000 -0.04086 -1.79832 0.45122 0.25716 0.00000 0.00000 -0.41458 -0.09247 0.00000 0.00000 -0.23748 -0.00002 0.00000 -0.36919 2.05402 0.04482 -0.20148 -0.16710 0.48026 -0.19842 0.06353 0.02811 -0.17992 0.65387 -1.26368 -0.29662 -0.18545 -0.02350 -0.01519 0.06826 0.51803 0.23028 0.06723 -0.02153 -0.19727 -0.04795 -0.22151 0.21204 -1.43152 0.06284 0.00796 -0.08422 0.37854 -0.18236 0.21410 0.37279 -0.11938 0.05053 -0.08711 -1.22830 -0.71093 0.10026 0.34844 0.04415 0.01208 -0.09291 -0.14086 0.40485 -0.40073 0.13093 0.06534 -0.41823 -0.99006 1.66765 0.39143 0.15391 0.16783 -0.00409 0.03148 0.43667 0.19412 0.13578 -0.04436 -0.45855 -0.11146 0.33541 -0.27983 1.88915 -0.05215 -0.05686 -0.02269 0.17456 -0.15372 0.18047 0.75288 -0.24603 0.11746 -0.20249 1.85987 0.93823 -0.13231 -0.28919 -0.31532 -0.00180 -0.00491 -0.00995 0.02859 0.05850 -0.56512 -0.16802 1.07549 0.31946 -0.69559 -0.16327 -0.22028 0.00812 0.00061 0.00166 0.03084 0.01371 -0.01982 0.19147 1.17919 0.28662 -0.10822 0.11672 -0.78797 0.07464 -0.00275 0.00338 0.00923 -0.01086 0.01275 -0.10990 1.06183 -0.30205 0.52071 -0.60009 -0.39133 0.05519 0.41387 -0.01525 0.13264 -0.28603 0.00000 0.00000 0.27702 0.08193 0.00000 0.00000 -0.41308 -0.00003 -0.00001 -1.31344 0.10511 0.06586 -0.32299 0.00000 0.00000 1.09592 0.22331 0.00000 0.00000 0.84482 0.00006 0.00001 1.54276 -0.59276 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 H 1S|2S 1.03200 0.94798 0.99631 1.06342 0.80458 0.77455 0.87912 0.47566 0.02958 0.03455 0.01537 0.45350 0.49337 Mulliken charges: 1 1 2 I H -0.053132 0.053132 0.00000 1.67356295e-01 -5.67025508e-02 -3.14427554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4254 -0.1441 -0.7992 0.9167 -21.4560 -22.4040 -18.7465 -0.3629 -2.0122 0.6817 -0.5872 -1.5352 2.1224 -0.3629 -2.0122 0.6817 -1.7356 0.6172 2.7995 -0.5997 0.1741 0.9654 -0.2683 0.0909 1.1268 0.0618 -42.6773 -42.5367 -41.6082 0.0013 0.0073 0.0523 -0.0984 -0.8012 0.2714 -14.2115 -13.8287 -14.3088 0.0713 0.0723 -0.1838 0 -12.0090238 1.947E-9 5.405E-5 -0.4365601,-1.1413768,1.5779369,-0.269806,-1.4960358,0.5068591 C*V [C*(H1I1)] 0.1673563 -0.0567026 -0.3144276 @ -0.000066232 0.000022898 0.000062076 0.000066232 -0.000022898 -0.000062076 126.90447 AuxInfo=1/0/N:1/rA:2IH/rB:s1;/rC:;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000167370 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 1 C*V[C*(HI)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.90447 0 1 AuxInfo=1/0/N:1/rA:2IH/rB:s1;/rC:;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19582.inp" -scrdir="/scratch/" chk=000167370-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167370 1 2 127 1 126.9004000 1.0078250 5 1 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000074 0.000325 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.805356e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2.2423788729 13 23 13 4 4 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 2 2 2 1.00e+00 60 F 0 0 126.90447 AuxInfo=1/0/N:1/rA:2IH/rB:s1;/rC:;; HI C*V 4 C2V 4 C1 1 0 0 126.90447 AuxInfo=1/0/N:1/rA:2IH/rB:s1;/rC:;; 0.0000000 185.2197006 185.2197006 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28 NPrTT= 100 LenC2= 29 LenP2D= 100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 13 RedAO= T EigKep= 1.80D-01 NBF= 7 0 3 3 NBsUse= 13 1.00D-06 EigRej= -1.00D+00 NBFU= 7 0 3 3 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 13 13 13 13 13 MxSgAt= 2 MxSgA2= 2. 1 = 3.26D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 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 (SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG) Closed 1 1 1 -12.0059704538774 -12.0059300634420 0.000040390435 -12.0090123863742 -0.003082322932 -12.0090334196684 -0.000021033294 -12.0090337983082 -0.000000378640 -12.0090337984290 -0.000000000121 -12.0090337984302 -0.000000000001 -12.0090337984 7 3.979034867473e+00 -2.754906582360e+01 9.318618284819e+00 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=883843. IVT= 20182 IEndB= 20182 NGot= 939524096 MDV= 939501951 LenX= 939501951 LenY= 939501069 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= 91 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Using compressed storage, NAtomX= 2. Will process 3 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11 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. MDV= 939524059 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=862773. 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= 91 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 4.00D-16 1.11D-08 XBig12= 3.40D+01 5.83D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 4.00D-16 1.11D-08 XBig12= 1.82D+00 7.91D-01. 6 vectors produced by pass 2 Test12= 4.00D-16 1.11D-08 XBig12= 6.81D-02 1.89D-01. 4 vectors produced by pass 3 Test12= 4.00D-16 1.11D-08 XBig12= 2.27D-06 7.82D-04. 2 vectors produced by pass 4 Test12= 4.00D-16 1.11D-08 XBig12= 1.16D-11 2.17D-06. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 24 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 8.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.742 0.000 0.742 0.000 0.000 23.370 0.830 0.000 0.830 0.000 0.000 43.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7.900S Sat Sep 9 18:47:36 2017 -0.66581 -0.38712 -0.25388 -0.25388 -0.06783 0.03267 0.04169 0.04169 0.69784 0.73148 0.73148 0.82463 10.44291 1-SG. Mulliken charges: 1 1 2 I H -0.053129 0.053129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 0.000000 0.00000 1-SG. -7.49250790e-18 -7.30114585e-18 -3.60674572e-01 7.42293811e-01 1.04713686e-11 7.42293811e-01 8.83580257e-12 -3.54647076e-10 2.33700517e+01 -58.7424 -58.7424 0.0000 0.0000 0.0000 2138.7369 1 SG 2138.7369 1.0158 2.7375 11.4988 53 1 0.00 0.00 -0.01 0.00 0.00 1.00 298.150 1.00000 1 2 53 1 126.90040 1.00783 127.90823 0.00000 9.74379 9.74379 0.0 0.97014 0.24254 0.0 -0.24254 0.97014 1.0 0.0 0.0 1 12792.5 3077.16 0.004872 0.007233 0.008177 -0.015304 -12.004161 -12.001801 -12.000856 -12.024338 4.539 4.975 49.420 0.000 0.000 0.000 0.889 2.981 40.452 0.592 1.987 8.968 3.058 0.007 0.001 0.109458e+08 7.039248 16.208468 0.190718e+10 9.280393 21.368894 0.573945e-02 -2.241130 -5.160392 0.100003e+01 0.000014 0.000033 0.100000e+01 0.000000 0.000000 0.568595e+08 7.754803 17.856094 0.335410e+02 1.525575 3.512767 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.9167 0.9167 -22.5269 -22.5269 -17.6086 0.0000 0.0000 0.0000 -1.6394 -1.6394 3.2789 0.0000 0.0000 0.0000 0.0000 0.0000 1.3647 0.0000 0.0000 0.6274 0.0000 0.0000 0.6274 0.0000 -42.4985 -42.4985 -40.1803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -14.1662 -14.3762 -14.3762 0.0000 0.0000 0.0000 (SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG) 0 1-SG -12.0090338 1.947E-9 7.446E-5 0.0048724 0.0072332 C*V [C*(H1I1)] 0.1673545 -0.0567019 -0.3144257 -0.0672773 -0.0163496 -0.0906625 -0.0163496 -0.1099934 0.0307176 -0.0906625 0.0307176 0.0548038 0.0672773 0.0163496 0.0906625 0.0163496 0.1099934 -0.0307176 0.0906625 -0.0307176 -0.0548038 5.6140493|-1.6506131|1.3015426|-9.153053|3.1011714|17.9390474 0.03716243 -0.01263534 0.00415045 -0.07006608 0.02373928 0.13150956 -0.03716243 0.01263534 0.07006608 0.03716243 0.01263534 -0.00415045 -0.02373928 -0.01263534 0.00415045 0.07006608 -0.02373928 -0.13150956 -0.07006608 0.02373928 0.13150956 0.00005984 -0.00002028 -0.00011244 -0.00005984 0.00002028 0.00011244 -0.000059845 0.000020276 0.000112437 0.000059845 -0.000020276 -0.000112437 126.90447 AuxInfo=1/0/N:1/rA:2IH/rB:s1;/rC:;;