Gaussian 09 GINC-KIMIK2024 CBGUSER 000136699 EM64L-G09RevD.01 10-Jul-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 44.0095 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.3,3.1/rA:5OO1C3HH/rB:;s1s2;s3;s1;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32607.inp" -scrdir="/scratch/" chk=000136699.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 000136699 1 2 3 4 5 16 16 12 1 1 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 1 2 3 3 5 3 4 1.3509 0.981 1.2202 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 3 1 1 2 1 3 3 3 5 2 4 4 112.0281 125.1833 109.7279 125.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 5 5 4 1 1 2 3 3 3 2 4 1 0.0 179.9889 179.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 21 100 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 5 5 5 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= 253 NPrTT= 1344 LenC2= 253 LenP2D= 1144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 1.80D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02342 0.03613 0.13464 0.16081 0.21473 0.33587 0.41403 0.51653 1.06828 RFO step: Lambda=-9.94234229D-06 EMin= 2.34156564D-02 1 2 3 0.00347276 0.00001108 0.00000000 0.00001340 0.00000001 0.00000001 R1 R2 R3 R4 A1 A2 A3 A4 D1 D2 D3 2.62433 1.88355 2.35345 2.08825 1.93507 2.18699 1.89031 2.20588 0.00001 -3.14155 -3.14155 0.00177 -0.00005 -0.00183 -0.00041 -0.00072 -0.00057 0.00022 0.00034 0.00000 0.00000 0.00000 0.00418 0.00123 0.00112 -0.00047 -0.00488 -0.00269 -0.00078 0.00347 0.00001 0.00001 0.00000 0.00163 -0.00067 -0.00259 -0.00093 -0.00180 -0.00078 0.00122 -0.00043 -0.00001 -0.00005 -0.00005 0.00581 0.00056 -0.00147 -0.00140 -0.00668 -0.00347 0.00044 0.00304 0.00000 -0.00004 -0.00005 2.63014 1.88410 2.35198 2.08685 1.92839 2.18352 1.89075 2.20892 0.00001 -3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001828 0.000834 0.007769 0.003473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059195e-05 Optimization completed. -- Stationary point found. 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1.30897 -1.30388 -1.02977 -0.79494 0.09245 0.25019 -0.01757 -0.03175 0.01510 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S 1.13232 0.85945 0.95817 0.84580 1.15627 1.06138 1.25489 0.34501 0.24164 0.50905 1.13253 0.85920 0.97964 0.83615 1.12902 1.25825 1.00007 0.27329 0.37238 0.36756 1.17461 0.81431 0.82030 0.31877 0.81007 0.96285 0.71622 0.07880 0.16526 0.15222 0.51004 0.28087 0.47812 0.14549 -1.5790 0.1505 0.0001 1.5862 -22.0988 -13.1110 -17.0451 -2.9021 0.0000 -0.0002 -4.6805 4.3073 0.3732 -2.9021 0.0000 -0.0002 0.9295 1.1883 -0.0004 -3.1519 2.6871 -0.0001 1.0502 0.3198 0.0004 0.0000 -114.3529 -25.4774 -13.9443 -2.4103 0.0000 -2.5508 -0.0001 0.0000 0.0007 -19.5125 -20.1789 -7.9948 0.0003 0.0000 0.4674 0 0 0 0 0 44.0095 AuxInfo=1/0/N:3,1,2/CRV:1.3,3.1/rA:5OO1C3HH/rB:;s1s2;s3;s1;/rC:;;;;; 0.000000 2.340659 0.000000 1.388735 1.245392 0.000000 2.028252 2.098812 1.105053 0.000000 0.996730 2.465060 1.976952 2.879972 0.000000 74.0330438 11.1929353 9.7229398 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. SDD (6D, 10F) 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 5 5 5 1.00e+00 60 F SDD (6D, 10F) 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 5 5 5 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= 253 NPrTT= 1344 LenC2= 253 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 1.89D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -189.436060119757 -189.461436700592 -0.025376580835 -189.489732536080 -0.028295835489 -189.270163019281 0.219569516799 -189.511750476852 -0.241587457570 -189.531208042650 -0.019457565798 -189.532987885897 -0.001779843247 -189.533017145741 -0.000029259844 -189.533022911758 -0.000005766017 -189.533022890451 0.000000021307 -189.533022915786 -0.000000025334 -189.533022915919 -0.000000000133 -189.533022916048 -0.000000000129 -189.533022916051 -0.000000000003 -189.533022916 14 1.889718903797e+02 -5.852910604205e+02 1.374040697438e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060078. IVT= 22436 IEndB= 22436 NGot= 939524096 MDV= 939324351 LenX= 939324351 LenY= 939322754 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21230787e-01 5.91966704e-02 5.81970982e-05 1 2 3 4 5 8 8 6 1 1 -0.030142526 -0.002244863 -0.000002729 0.036456053 0.020004134 -0.000007542 -0.004351807 -0.027008008 0.000021750 -0.002875786 -0.003710095 -0.000008764 0.000914066 0.012958832 -0.000002715 0.036456053 0.015453141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -189.535245521155 -189.535322907035 -0.000077385880 -189.535274823389 0.000048083646 -189.535350086184 -0.000075262795 -189.535352921806 -0.000002835622 -189.535353092230 -0.000000170424 -189.535353100046 -0.000000007816 -189.535353100155 -0.000000000109 -189.535353100156 -0.000000000001 -189.535353100 9 1.887756491899e+02 -5.822133866218e+02 1.360152849830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060078. IVT= 22436 IEndB= 22436 NGot= 939524096 MDV= 939324351 LenX= 939324351 LenY= 939322754 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V -18.829654 -18.786472 -10.047408 -1.032259 -0.955828 -0.618868 -0.477915 -0.425138 -0.402895 -0.349498 -0.293560 -0.251189 -0.070028 0.024698 0.105001 0.166955 0.207620 0.250914 0.296621 0.392744 0.523167 0.589770 0.612255 0.637024 0.698386 0.762477 0.788990 0.917378 1.019469 1.469553 1.539870 22.308446 41.393818 41.448458 29.116678 29.117860 15.959100 2.545809 2.869365 1.845615 1.597463 2.482458 1.720438 2.325929 2.420904 2.386204 2.292492 1.529363 1.918848 1.642817 2.141667 1.183243 1.106687 2.520177 3.648475 2.263162 2.703917 2.308144 2.654735 2.873635 2.910922 2.610443 2.705072 4.906436 4.808736 57.397492 105.856487 105.852461 1.887756491899D+02 PT52.200S 2017-07-10T16:42:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 O O C H H -0.363994 -0.208094 -0.013394 0.209091 0.376391 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0.01450 0.00000 0.20058 -0.07365 0.00336 -0.13170 0.00000 -0.08897 -0.03883 -0.04541 0.17213 0.00000 0.45901 0.00004 -0.34261 0.24916 1.19608 -0.23740 -0.39027 -0.40669 -0.00969 -0.01827 -0.01052 0.00069 -0.00023 0.00069 0.00850 0.00786 0.09063 -0.09392 -0.03869 0.00000 0.10774 0.00000 0.04632 0.00002 1.32527 -0.65099 0.63887 -0.16592 0.00000 -0.79082 -0.12069 -0.11355 -0.16105 -0.00001 0.17906 -0.00002 1.39903 -1.11495 -1.04246 -0.77093 0.07471 0.22646 -0.01965 -0.03377 0.01170 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S 1.13240 0.85939 0.96059 0.86665 1.13645 1.05132 1.25279 0.35418 0.25317 0.51489 1.13259 0.85915 0.98267 0.84978 1.11352 1.25193 0.99732 0.27992 0.37752 0.37256 1.17471 0.81430 0.82219 0.33654 0.79514 0.95060 0.70129 0.07231 0.16428 0.16116 0.50641 0.27885 0.47200 0.15147 Mulliken charges: 1 1 2 3 4 5 O O C H H -0.381816 -0.216952 0.007488 0.214746 0.376533 0.00000 -5.96982044e-01 3.27867457e-02 -5.33313987e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5174 0.0833 0.0000 1.5197 -22.2613 -13.0449 -17.1899 -2.8957 0.0004 -0.0003 -4.7626 4.4538 0.3088 -2.8957 0.0004 -0.0003 0.7869 1.0374 -0.0020 -3.3270 2.7123 -0.0010 1.0223 0.3118 -0.0005 0.0003 -119.4890 -25.6096 -14.2014 -2.5012 0.0017 -2.6214 0.0002 0.0012 0.0009 -20.3130 -21.0410 -8.1498 0.0000 0.0005 0.4643 0 -189.5353531 6.129E-9 0.001161 -3.5408464,3.3112693,0.2295771,-2.152914,0.0002669,-0.0002265 C01 [X(C1H2O2)] -0.596982 0.0327867 -0.0000053 @ -0.001972519 0.000842040 0.000000246 -0.001777504 -0.000573050 0.000001372 0.003381133 -0.000607384 -0.000004084 -0.000007178 0.000418781 0.000001796 0.000376069 -0.000080386 0.000000670 44.0095 AuxInfo=1/0/N:3,1,2/CRV:1.3,3.1/rA:5OO1C3HH/rB:;s1s2;s3;s1;/rC:;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000136699 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(CH2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 44.0095 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.3,3.1/rA:5OO1C3HH/rB:;s1s2;s3;s1;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11377.inp" -scrdir="/scratch/" chk=000136699-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 000136699 1 2 3 4 5 16 16 12 1 1 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 0 0 0 1 1 0.0000000 0.0000000 0.0000000 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| 0.003385 0.001164 0.007680 0.003013 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.340262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 67.8871076666 34 80 34 12 12 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 44.0095 AuxInfo=1/0/N:3,1,2/CRV:1.3,3.1/rA:5OO1C3HH/rB:;s1s2;s3;s1;/rC:;;;;; 0.000000 2.340659 0.000000 1.388735 1.245391 0.000000 2.028252 2.098812 1.105054 0.000000 0.996729 2.465060 1.976952 2.879971 0.000000 CH2O2 C1 1 C1 1 C1 1 0 0 0 0 0 44.0095 AuxInfo=1/0/N:3,1,2/CRV:1.3,3.1/rA:5OO1C3HH/rB:;s1s2;s3;s1;/rC:;;;;; 74.0330285 11.1929394 9.7229427 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= 253 NPrTT= 1344 LenC2= 253 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 1.89D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -189.437535344763 -189.460810645739 -0.023275300976 -189.483083033006 -0.022272387267 -189.263376501971 0.219706531035 -189.516223467638 -0.252846965667 -189.530271016696 -0.014047549058 -189.535244008916 -0.004972992220 -189.535350158742 -0.000106149826 -189.535350407091 -0.000000248349 -189.535352164822 -0.000001757731 -189.535352165641 -0.000000000819 -189.535352164677 0.000000000964 -189.535352166412 -0.000000001735 -189.535352166431 -0.000000000019 -189.535352166432 -0.000000000001 -189.535352166433 -0.000000000001 -189.535352166 16 1.887756865572e+02 -5.822134791304e+02 1.360153327401e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060134. IVT= 22492 IEndB= 22492 NGot= 939524096 MDV= 939324295 LenX= 939324295 LenY= 939322698 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 939524008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1037587. 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 1.47D-15 5.56D-09 XBig12= 4.82D+01 5.92D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.47D-15 5.56D-09 XBig12= 2.39D+01 1.40D+00. 15 vectors produced by pass 2 Test12= 1.47D-15 5.56D-09 XBig12= 2.79D-02 3.94D-02. 15 vectors produced by pass 3 Test12= 1.47D-15 5.56D-09 XBig12= 2.69D-05 1.52D-03. 11 vectors produced by pass 4 Test12= 1.47D-15 5.56D-09 XBig12= 2.01D-09 1.17D-05. 2 vectors produced by pass 5 Test12= 1.47D-15 5.56D-09 XBig12= 6.30D-14 7.91D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 73 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 17.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 23.783 0.213 18.956 0.000 0.001 8.563 55.288 6.412 29.475 0.002 0.002 10.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20.200S 2017-07-10T16:42:43.000+02:00 -18.82965 -18.78647 -10.04741 -1.03226 -0.95583 -0.61887 -0.47791 -0.42514 -0.40289 -0.34950 -0.29356 -0.25119 -0.07003 0.02470 0.10500 0.16695 0.20762 0.25092 0.29663 0.39275 0.52317 0.58977 0.61226 0.63703 0.69839 0.76249 0.78900 0.91738 1.01947 1.46955 1.53987 22.30845 41.39382 41.44846 1-A. Mulliken charges: 1 1 2 3 4 5 O O C H H -0.381817 -0.216951 0.007494 0.214744 0.376530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 O O C -0.005287 -0.216951 0.222238 0.00000 5.97857396e-01 3.64547397e-03 -5.78409480e-06 2.37831490e+01 2.13236257e-01 1.89555302e+01 3.04404087e-04 9.32494270e-04 8.56344797e+00 -30.1713 -0.0005 0.0003 0.0009 12.6212 47.6325 567.8493 675.8079 995.3775 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 567.8424 675.8009 995.3749 1021.8641 1234.3525 1366.3421 1645.6258 3065.3035 3502.6302 3.5876 1.3239 1.4741 3.5666 1.7155 1.1372 7.1108 1.0925 1.0639 0.6816 0.3562 0.8605 2.1943 1.5400 1.2508 11.3457 6.0483 7.6905 40.6250 193.4032 21.7700 236.4515 3.5996 4.6552 288.7372 42.2285 20.9062 8 8 6 1 1 0.21 0.08 0.00 -0.26 0.11 0.00 -0.01 -0.24 0.00 0.08 -0.24 0.00 0.86 0.08 0.00 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.98 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 0.95 0.00 0.00 0.22 0.32 -0.07 0.00 -0.11 -0.07 0.00 -0.18 0.18 0.00 -0.34 0.19 0.00 -0.81 -0.11 0.00 0.00 0.10 0.00 -0.03 0.04 0.00 0.14 -0.17 0.00 -0.28 -0.16 0.00 -0.91 0.06 0.00 0.00 -0.05 0.00 0.05 0.06 0.00 -0.01 -0.02 0.00 -0.96 0.02 0.00 0.25 -0.03 0.00 0.05 0.03 0.00 0.32 0.21 0.00 -0.51 -0.29 0.00 0.45 -0.40 0.00 -0.37 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.00 -0.04 -0.99 0.00 0.01 0.04 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.03 1.00 0.00 298.150 1.00000 1 2 3 4 5 8 8 6 1 1 15.99491 15.99491 12.00000 1.00783 1.00783 46.00548 24.37751 161.23925 185.61677 0.99938 -0.03524 -2.0E-5 0.03524 0.99938 -9.0E-5 2.0E-5 9.0E-5 1.0 asymmetric 1 3.55302 0.53718 0.46663 74.03303 11.19294 9.72294 84188.0 817.00 972.33 1432.12 1470.23 1775.96 1965.86 2367.69 4410.28 5039.50 0.032066 0.035297 0.036241 0.007871 -189.503287 -189.500056 -189.499111 -189.527481 22.149 9.022 59.709 0.000 0.000 0.000 0.889 2.981 37.404 0.889 2.981 21.217 20.371 3.060 1.088 1 0.924 1.101 0.508 0.239624e-03 -3.620469 -8.336438 0.134467e+12 11.128615 25.624583 0.202058e-14 -14.694524 -33.835391 1 0.271613e+00 -0.566050 -1.303378 0.113386e+01 0.054560 0.125629 1 0.106901e+01 0.028982 0.066734 0.100000e+01 0.000000 0.000000 0.122651e+08 7.088670 16.322265 0.966908e+04 3.985385 9.176688 000136699 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5196 0.0093 0.0000 1.5196 -22.0256 -13.4313 -17.1899 -3.4105 -0.0004 0.0003 -4.4767 4.1177 0.3591 -3.4105 -0.0004 0.0003 3.0214 -1.1189 -0.0002 3.5698 -3.1530 -0.0003 -0.1471 -0.6564 0.0000 0.0003 -118.7201 -26.5624 -14.2013 -5.5502 -0.0016 -4.5539 -0.0003 -0.0010 -0.0009 -20.8151 -20.9925 -8.1581 0.0000 -0.0006 -0.3074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Virtual|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -189.5353522 1.381E-9 0.001164 0.0320655 0.0352966 C01 [X(C1H2O2)] -0.5969676 0.0328087 -0.0000058 -1.1284256 0.2657832 -0.0000074 0.4853462 -0.3412181 -0.0000274 -0.0000293 -0.0000195 -0.4455688 -0.9883638 0.0472395 0.0000057 -0.3236336 -0.5024882 0.0000181 0.0000492 0.0000153 -0.3311491 1.7685253 -0.1421875 -0.000019 -0.0799916 0.8669864 -0.0000453 -0.0000275 -0.0000482 0.1950084 0.0506428 -0.0651317 0.0000068 -0.0098611 -0.1330445 0.0000232 0.0000004 0.0000185 0.1626308 0.2976213 -0.1057036 0.0000139 -0.0718599 0.1097643 0.0000314 0.0000072 0.0000339 0.4190787 23.7911578|-0.0821094|18.9475214|-0.0003607|-0.0009122|8.563448 0.32740500 -0.05560590 0.55785099 -0.00000200 -0.00005068 0.03674185 -0.08102915 -0.01164221 0.00000396 0.56328022 0.00570180 0.03126874 -0.00000061 0.27141665 0.22533094 0.00000202 -0.00000041 0.02403218 -0.00003812 -0.00002448 0.02476566 -0.19692256 0.08829813 -0.00000539 -0.47589104 -0.23430720 0.00003217 0.71882620 0.05125203 -0.15136415 0.00000812 -0.24734538 -0.25163475 0.00002366 0.17389102 0.73385074 -0.00000029 0.00000687 -0.04869918 0.00003241 0.00002242 -0.06111001 -0.00002919 -0.00004870 0.16160416 -0.00689488 0.03609249 -0.00000269 -0.00853348 -0.03561011 0.00000334 -0.04742561 -0.03042727 0.00000197 0.06818795 0.00336340 -0.01942640 0.00000191 -0.00747032 -0.00882645 0.00000191 -0.02337615 -0.30226656 0.00001664 0.02562291 0.32925247 -0.00000048 0.00000147 0.00662508 0.00000162 0.00000346 0.01808970 0.00000141 0.00001502 -0.05539803 -0.00000263 -0.00002057 0.02380979 -0.04255841 -0.05714251 0.00000611 0.00217346 -0.00720114 0.00000059 0.00141301 0.05262959 -0.00000490 -0.00533397 0.00186016 0.00000008 0.04430591 -0.00471133 -0.41832918 0.00004125 -0.00495873 0.00386153 -0.00000068 -0.00450580 -0.02858529 0.00000277 0.00432197 0.00126694 0.00000062 0.00985390 0.44178599 0.00000074 0.00004275 -0.01869993 0.00000013 -0.00000080 -0.00577753 0.00000100 0.00000190 0.00360306 0.00000001 0.00000010 0.00687345 -0.00000188 -0.00004396 0.01400095 0.00198552 -0.00085767 -0.00000021 0.00177235 0.00057594 -0.00000136 -0.00338491 0.00061198 0.00000403 0.00001523 -0.00041600 -0.00000178 -0.00038819 0.00008575 -0.00000068 -0.001985518 0.000857669 0.000000207 -0.001772350 -0.000575942 0.000001359 0.003384905 -0.000611982 -0.000004025 -0.000015231 0.000416000 0.000001779 0.000388194 -0.000085746 0.000000681 44.0095 AuxInfo=1/0/N:3,1,2/CRV:1.3,3.1/rA:5OO1C3HH/rB:;s1s2;s3;s1;/rC:;;;;;