Gaussian 09 GINC-KIMIK2119 CBGUSER 000145105 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.98017 0 1 AuxInfo=1/0/N:3,1,2/rA:6ISCHHH/rB:s1;s2;s3;s3;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19940.inp" -scrdir="/scratch/" chk=000145105.chk nprocshared=8 mem=21GB #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 000145105 1 2 3 4 5 6 127 32 12 1 1 1 126.9004000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 1 2 3 3 3 2 3 4 5 6 2.3474 1.8041 1.0937 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 1 2 2 2 4 4 5 2 3 3 3 3 3 3 3 4 5 6 5 6 6 99.8967 110.8753 109.0882 110.8753 108.2328 109.4573 108.2328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 1 1 1 2 2 2 3 3 3 4 5 6 -60.9013 180.0 60.9013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 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 6 6 6 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= 378 NPrTT= 1596 LenC2= 379 LenP2D= 1395. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 45 RedAO= T EigKep= 1.29D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.09006 0.10445 0.10487 0.11840 0.16000 0.17373 0.22562 0.26369 0.34130 0.34392 0.36615 RFO step: Lambda=-5.69629174D-06. 1 2 3 0.00412163 0.00000813 0.00000000 0.00001574 0.00001177 0.00001177 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 4.89422 3.54382 2.07812 2.08913 2.07812 1.75587 1.93852 1.82444 1.93852 1.91123 1.93653 1.91123 -1.08206 3.14159 1.08206 -0.00040 0.00104 -0.00011 -0.00029 -0.00011 -0.00058 -0.00034 -0.00005 -0.00034 0.00019 0.00035 0.00019 0.00002 0.00000 -0.00002 -0.00312 0.00215 -0.00129 -0.00026 -0.00129 -0.00016 -0.00314 0.00345 -0.00314 0.00099 0.00108 0.00099 0.00160 0.00000 -0.00160 -0.00082 0.00471 0.00039 -0.00102 0.00039 -0.00295 -0.00108 -0.00240 -0.00108 0.00113 0.00211 0.00113 -0.00058 0.00000 0.00058 -0.00394 0.00686 -0.00090 -0.00128 -0.00090 -0.00311 -0.00423 0.00106 -0.00423 0.00212 0.00317 0.00212 0.00100 0.00000 -0.00100 4.89028 3.55068 2.07722 2.08785 2.07722 1.75276 1.93429 1.82549 1.93429 1.91335 1.93970 1.91335 -1.08107 3.14159 1.08107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001040 0.000375 0.008563 0.004123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.941496e-06 Optimization completed. -- Stationary point found. 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-0.02269 -0.00930 -0.00321 -0.00248 -0.02290 -0.10738 0.14553 -0.03451 0.04951 0.04437 -0.08654 -0.03081 0.00912 -0.16240 0.07144 0.01475 -0.20036 0.15730 -0.48775 1.05894 0.88000 0.01832 0.00336 -0.00855 0.04094 0.03341 0.02936 0.00721 0.00008 0.00449 0.00116 -0.00083 0.00111 0.00095 -0.01592 0.01514 -0.02645 0.07104 -0.12298 -0.05997 0.09207 0.05832 0.02326 0.13002 -0.05715 -0.28500 -0.20610 -0.12042 -0.00317 -0.93120 -1.46951 1.75329 -0.00151 0.14774 0.13281 -0.16399 -0.23082 0.11957 -0.12427 -0.00660 -0.04919 -0.63779 -1.49241 0.25714 -1.89360 -1.33327 -0.08297 -0.00605 0.15848 -0.08454 0.01965 -0.19195 -0.01592 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 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 35 36 37 38 39 40 41 42 43 44 45 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.04271 0.94479 0.78590 0.97995 1.08872 0.42965 0.72074 0.88883 0.01346 0.00990 0.01981 0.74113 1.22723 0.97870 1.00833 1.08768 0.92555 1.78551 1.79373 1.81515 0.21302 0.21213 0.20893 0.53094 0.63210 0.90700 0.38528 0.55627 1.03159 1.17419 0.81439 0.72390 0.81792 0.89567 0.87667 0.97011 0.20462 0.16679 0.24921 0.50871 0.20577 0.50624 0.20663 0.50871 0.20577 -1.3955 1.4549 0.0000 2.0160 -36.6719 -41.4493 -42.3835 0.0907 0.0000 0.0000 3.4963 -1.2811 -2.2152 0.0907 0.0000 0.0000 -61.1540 2.0679 0.0000 -19.2206 4.7354 0.0000 -22.2211 2.4514 0.0000 0.0000 -489.4082 -149.2727 -71.6591 -0.7938 0.0000 -21.0916 0.0000 0.0000 0.0000 -108.6504 -105.6470 -37.0051 0.0000 0.0000 -9.4187 0 0 0 0 0 0 170.98017 AuxInfo=1/0/N:3,1,2/rA:6ISCHHH/rB:s1;s2;s3;s3;s3;/rC:;;;;;; 0.000000 2.589911 0.000000 3.465826 1.875308 0.000000 3.553568 2.491757 1.099694 0.000000 4.470739 2.404038 1.105520 1.800932 0.000000 3.553568 2.491757 1.099694 1.812082 1.800932 0.000000 14.8526095 1.8442302 1.6583427 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= 45 45 45 45 45 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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 6 6 6 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= 378 NPrTT= 1596 LenC2= 378 LenP2D= 1378. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 45 RedAO= T EigKep= 1.45D-02 NBF= 45 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 45 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= 45 45 45 45 45 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -449.175973743865 -449.198570144539 -0.022596400674 -449.234079386916 -0.035509242377 -449.234698566715 -0.000619179799 -449.235220291002 -0.000521724287 -449.235244529979 -0.000024238977 -449.235244621925 -0.000000091947 -449.235244627302 -0.000000005377 -449.235244627440 -0.000000000138 -449.235244627441 -0.000000000002 -449.235244627 10 4.402743206423e+02 -1.227324276190e+03 2.541923223073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1426367. IVT= 25267 IEndB= 25267 NGot= 2818572288 MDV= 2818010892 LenX= 2818010892 LenY= 2818008426 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.49025645e-01 5.72401189e-01 2.08721929e-14 1 2 3 4 5 6 53 16 6 1 1 1 0.057827873 0.030078360 0.000000000 -0.038870627 -0.053302401 0.000000000 -0.014111470 0.021019825 0.000000000 -0.000123555 0.004009465 0.003846737 -0.004598665 -0.005814714 0.000000000 -0.000123555 0.004009465 -0.003846737 0.057827873 0.022801735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -449.250428913867 -449.250444356370 -0.000015442503 -449.250444310107 0.000000046263 -449.250444628153 -0.000000318046 -449.250444649194 -0.000000021041 -449.250444649715 -0.000000000521 -449.250444650518 -0.000000000803 -449.250444650532 -0.000000000014 -449.250444651 8 4.399426064532e+02 -1.218191920561e+03 2.498552762255e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1426367. IVT= 25267 IEndB= 25267 NGot= 2818572288 MDV= 2818010892 LenX= 2818010892 LenY= 2818008426 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= 1035 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 35 36 37 38 39 40 41 42 43 44 45 O O O O 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 V V V V V V V -88.125567 -9.939083 -7.723721 -5.749641 -5.743096 -5.730331 -0.731914 -0.647567 -0.576689 -0.409087 -0.399482 -0.358787 -0.310730 -0.263317 -0.247183 -0.207452 -0.158970 -0.010518 0.037586 0.044931 0.048508 0.124139 0.144782 0.154903 0.243602 0.243715 0.248501 0.486056 0.548528 0.557511 0.581660 0.738673 0.747055 0.769669 0.894655 0.996799 1.040624 1.041724 5.084314 5.092400 5.112103 7.214015 11.173288 22.510377 191.438585 121.096760 15.956579 18.396344 17.454446 17.462987 17.480146 1.752525 0.703933 1.857437 1.010433 0.991623 1.411817 1.403169 0.824213 0.604961 1.563933 1.580616 1.861783 0.405311 0.194235 0.314074 1.014673 0.866891 0.908332 1.346103 1.341608 1.364873 2.780396 2.770135 2.700551 2.727847 1.125537 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-0.02501 -0.02132 -0.01360 0.00501 -0.00338 -0.01771 0.11157 -0.14532 -0.04960 -0.03530 0.05359 0.08676 0.01991 0.04402 -0.18787 -0.04650 -0.01700 -0.11710 -0.01916 0.63629 0.79404 -1.06085 -0.01359 0.00881 -0.01225 0.03799 0.00959 0.02947 0.00688 0.00007 0.00419 0.00105 -0.00082 0.00110 -0.00092 -0.01389 0.00744 -0.02564 0.07837 0.12493 -0.06107 0.07917 -0.05382 0.01608 -0.12210 -0.05170 -0.21775 -0.29861 0.14300 0.02702 -0.70575 1.51243 -1.74639 -0.16945 -0.01653 0.20866 0.17503 0.26546 0.07287 0.02307 -0.00232 -0.31899 -0.55589 -1.18520 -0.57450 -1.40876 1.88425 0.07800 -0.02741 0.15363 -0.07686 0.02435 -0.18134 -0.01442 -0.00002 -0.00058 -0.00028 -0.00001 -0.00004 0.00000 0.07534 -0.07455 -0.10362 -0.22168 0.00000 -0.14767 -0.08645 0.00000 0.02872 0.00000 0.06425 0.00650 -0.02464 0.00000 0.00869 -0.12752 -0.12047 0.00000 0.00000 0.06428 0.08638 0.08278 0.00000 0.10399 -0.09654 0.00000 -0.13107 -0.13555 0.18847 1.08036 -0.96623 0.00000 0.00000 0.00431 0.00299 0.02926 0.08051 0.02768 0.00447 0.00003 0.00435 0.00064 -0.00012 0.00108 0.00000 -0.00954 -0.01112 -0.02918 -0.12479 0.00000 -0.11591 -0.08468 0.00000 0.08660 0.00000 0.08304 -0.12370 -0.12083 0.00000 0.00412 -2.14515 -1.05433 0.00000 0.00000 0.37725 0.30691 0.07336 0.00000 -0.08294 -0.04425 0.00000 -0.66207 -0.89204 -1.20178 -1.40539 1.79455 0.00000 0.00000 -0.05364 0.08948 -0.07432 -0.46537 -0.18429 -0.00661 -0.00003 -0.00057 -0.00042 0.00004 -0.00013 -0.00011 0.07226 -0.06549 -0.10445 0.13055 -0.22154 -0.02421 0.07626 0.05978 0.00336 0.07218 -0.02501 -0.02132 -0.01360 -0.00501 -0.00338 -0.01771 0.11157 0.14532 0.04960 -0.03530 0.05359 0.08676 -0.01991 0.04402 -0.18787 0.04650 -0.01700 -0.11710 -0.01916 0.63629 0.79404 1.06085 0.01359 0.00881 -0.01225 0.03799 0.00959 0.02947 0.00688 0.00007 0.00419 0.00105 -0.00082 0.00110 0.00092 -0.01389 0.00744 -0.02564 0.07837 -0.12493 -0.06107 0.07917 0.05382 0.01608 0.12210 -0.05170 -0.21775 -0.29861 -0.14300 0.02702 -0.70575 1.51243 1.74639 0.16945 -0.01653 0.20866 0.17503 -0.26546 0.07287 0.02307 0.00232 -0.31899 -0.55589 -1.18520 -0.57450 -1.40876 -1.88425 -0.07800 -0.02741 0.15363 -0.07686 0.02435 -0.18134 -0.01442 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 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 35 36 37 38 39 40 41 42 43 44 45 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.04209 0.94900 0.73211 0.97809 1.08140 0.49298 0.77298 0.89059 0.00611 0.01741 0.02943 0.74117 1.22716 0.97976 1.00813 1.09591 0.92111 1.78378 1.79190 1.81509 0.21450 0.21284 0.20922 0.48744 0.60014 0.90352 0.43665 0.54317 1.03040 1.17428 0.81441 0.72477 0.82512 0.86688 0.86013 0.96708 0.19412 0.16870 0.25642 0.50589 0.20962 0.50142 0.22156 0.50589 0.20962 Mulliken charges: 1 1 2 3 4 5 6 I S C H H H 0.007814 -0.001908 -0.851912 0.284492 0.277022 0.284492 0.00000 -6.92406908e-01 5.40728488e-01 4.19775326e-12 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7599 1.3744 0.0000 2.2330 -36.4125 -41.2199 -42.7668 0.4075 0.0000 0.0000 3.7206 -1.0868 -2.6337 0.4075 0.0000 0.0000 -71.3956 3.2404 0.0000 -24.1280 6.0850 0.0000 -26.4948 3.3768 0.0000 0.0000 -586.9582 -156.0557 -73.3444 0.7936 0.0000 -24.3577 0.0000 0.0000 0.0000 -128.6893 -124.8158 -38.4664 0.0000 0.0000 -10.7094 0 -449.2504447 9.163E-9 5.541E-4 2.7661427,-0.8080371,-1.9581055,0.3029801,0.,0. CS [SG(C1H1I1S1),X(H2)] -0.6924069 0.5407285 0. @ -0.000408839 -0.000111482 0.000000000 0.000967879 -0.000796801 0.000000000 -0.001219230 0.001409710 0.000000000 0.000175231 -0.000266972 0.000022772 0.000309727 0.000032517 0.000000000 0.000175231 -0.000266972 -0.000022772 170.98017 AuxInfo=1/0/N:3,1,2/rA:6ISCHHH/rB:s1;s2;s3;s3;s3;/rC:;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000145105 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 8 CS[SG(CHIS),X(H2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.98017 0 1 AuxInfo=1/0/N:3,1,2/rA:6ISCHHH/rB:s1;s2;s3;s3;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16187.inp" -scrdir="/scratch/" chk=000145105-Freq.chk nprocshared=8 mem=21GB #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 000145105 1 2 3 4 5 6 127 32 12 1 1 1 126.9004000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 0.0000000 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| 0.001398 0.000617 0.018419 0.007258 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.644637e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 79.1435926769 45 91 45 16 16 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 6 6 5 1.44e+00 60 F 0 0 0 0 0 0 170.98017 AuxInfo=1/0/N:3,1,2/rA:6ISCHHH/rB:s1;s2;s3;s3;s3;/rC:;;;;;; 0.000000 2.589911 0.000000 3.465826 1.875308 0.000000 3.553567 2.491757 1.099695 0.000000 4.470739 2.404038 1.105519 1.800932 0.000000 3.553567 2.491757 1.099695 1.812082 1.800932 0.000000 CH3IS CS 2 CS 2 CS 2 0 0 0 0 0 0 170.98017 AuxInfo=1/0/N:3,1,2/rA:6ISCHHH/rB:s1;s2;s3;s3;s3;/rC:;;;;;; 14.8526090 1.8442301 1.6583426 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 378 NPrTT= 1596 LenC2= 378 LenP2D= 1378. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 45 RedAO= T EigKep= 1.88D-02 NBF= 34 11 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 34 11 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= 45 45 45 45 45 MxSgAt= 6 MxSgA2= 6. 1 = 3.26D-02 ExpMax= 3.57D+04 ExpMxC= 5.40D+03 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 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A") (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A') Closed 1 1 1 -449.186594067579 -449.210485536305 -0.023891468726 -449.241652263643 -0.031166727337 -449.239125546373 0.002526717270 -449.248993204578 -0.009867658205 -449.250511614340 -0.001518409763 -449.250521240140 -0.000009625800 -449.250521336876 -0.000000096736 -449.250521337887 -0.000000001011 -449.250521338018 -0.000000000131 -449.250521338019 -0.000000000001 -449.250521338 11 4.399428176395e+02 -1.218192550119e+03 2.498556184643e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1429146. IVT= 25415 IEndB= 25415 NGot= 2818572288 MDV= 2818255327 LenX= 2818255327 LenY= 2818252861 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 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= 2818572179 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=1404112. 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= 1035 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. 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 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.58D-15 5.56D-09 XBig12= 2.42D+02 1.15D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.58D-15 5.56D-09 XBig12= 2.29D+01 1.76D+00. 18 vectors produced by pass 2 Test12= 2.58D-15 5.56D-09 XBig12= 2.28D-01 1.31D-01. 17 vectors produced by pass 3 Test12= 2.58D-15 5.56D-09 XBig12= 7.65D-05 2.47D-03. 11 vectors produced by pass 4 Test12= 2.58D-15 5.56D-09 XBig12= 1.83D-08 4.06D-05. 2 vectors produced by pass 5 Test12= 2.58D-15 5.56D-09 XBig12= 1.67D-12 3.70D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 84 with 18 vectors. FullF1: Do perturbations 1 to 18. Isotropic polarizability for W= 0.000000 44.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 33.747 -0.429 84.337 0.000 0.000 16.624 59.314 -20.976 199.287 0.000 0.000 21.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT32.299S 2017-07-21T20:59:32.000+02:00 -88.12555 -9.93908 -7.72370 -5.74962 -5.74308 -5.73032 -0.73190 -0.64755 -0.57668 -0.40908 -0.39948 -0.35877 -0.31072 -0.26331 -0.24718 -0.20745 -0.15896 -0.01051 0.03758 0.04491 0.04848 0.12415 0.14478 0.15490 0.24361 0.24372 0.24851 0.48606 0.54854 0.55748 0.58167 0.73867 0.74679 0.76963 0.89468 0.99680 1.04063 1.04173 5.08436 5.09242 5.11215 7.21405 11.17339 22.51037 191.43860 1-A'. Mulliken charges: 1 1 2 3 4 5 6 I S C H H H 0.007875 -0.001984 -0.851887 0.284487 0.277023 0.284487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 I S C 0.007875 -0.001984 -0.005891 0.00000 1-A'. -6.82107265e-01 -5.53426775e-01 5.27355937e-16 3.37468271e+01 -4.29097448e-01 8.43372158e+01 -6.05776468e-08 3.25055317e-08 1.66242261e+01 -7.5662 -5.3448 -0.0019 -0.0018 0.0012 31.4773 164.7924 175.4056 308.3354 1 2 3 4 5 6 7 8 9 10 11 12 A'|A"|A'|A'|A'|A"|A'|A"|A'|A'|A'|A" 164.7905 175.3665 308.3311 649.3786 968.5791 982.0500 1351.0636 1424.8245 1457.9712 2998.5855 3112.0983 3144.2374 3.6300 1.0355 16.4936 6.9097 1.2461 1.1768 1.1244 1.0509 1.0551 1.0310 1.0984 1.1070 0.0581 0.0188 0.9238 1.7167 0.6887 0.6687 1.2093 1.2570 1.3214 5.4617 6.2676 6.4480 2.6048 1.4127 1.4177 4.0562 19.7866 11.8457 0.0171 17.0714 21.3185 7.4418 11.4202 12.3113 53 16 6 1 1 1 0.02 0.06 0.00 -0.12 -0.04 0.00 0.05 -0.38 0.00 -0.02 -0.55 0.00 0.35 -0.33 0.00 -0.02 -0.55 0.00 0.00 0.00 -0.01 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0.00 0.00 0.02 -0.36 0.19 -0.58 298.150 1.00000 1 2 3 4 5 6 53 16 6 1 1 1 126.90040 31.97207 12.00000 1.00783 1.00783 1.00783 173.89595 121.51005 978.58785 1088.28004 0.02614 0.99966 0.0 0.99966 -0.02614 0.0 0.0 0.0 1.0 asymmetric 1 0.71281 0.08851 0.07959 14.85261 1.84423 1.65834 100111.1 237.10 252.31 443.62 934.31 1393.57 1412.95 1943.88 2050.00 2097.69 4314.29 4477.61 4523.85 0.038130 0.042829 0.043773 0.008327 -449.212391 -449.207693 -449.206749 -449.242195 26.875 13.427 74.603 0.000 0.000 0.000 0.889 2.981 41.367 0.889 2.981 26.362 25.098 7.465 6.874 1 0.623 1.886 2.494 2 0.627 1.873 2.377 3 0.698 1.658 1.371 0.147937e-03 -3.829925 -8.818727 0.511409e+14 13.708768 31.565606 0.127457e-16 -16.894637 -38.901339 1 0.122497e+01 0.088126 0.202918 2 0.114713e+01 0.059612 0.137263 3 0.613871e+00 -0.211923 -0.487970 0.440612e+01 0.644056 1.482994 1 0.182309e+01 0.260807 0.600530 2 0.175136e+01 0.243376 0.560394 3 0.129173e+01 0.111172 0.255983 0.100000e+01 0.000000 0.000000 0.901342e+08 7.954889 18.316810 0.128772e+06 5.109823 11.765802 000145105 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7337 -1.4067 0.0000 2.2326 -40.6295 -33.4465 -42.7659 2.7616 0.0000 0.0000 -1.6822 5.5008 -3.8186 2.7616 0.0000 0.0000 -1.4731 47.1469 0.0000 -8.7900 18.1836 0.0000 -2.7342 20.9519 0.0000 0.0000 -152.3467 -530.6927 -73.3415 -18.3322 0.0000 -10.4242 0.0000 0.0000 0.0000 -126.9495 -36.3056 -120.7313 0.0000 0.0000 -2.4608 (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(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' -449.2505213 2.88E-9 6.166E-4 0.0381303 0.0428286 CS [SG(C1H1I1S1),X(H2)] -0.6920949 0.5408846 0. -0.3158625 -0.0618337 0. -0.157841 -0.1425014 0. 0. 0. -0.0248057 0.3018795 0.1448925 0. 0.0360515 0.0417513 0. 0. 0. -0.1296707 -0.1402993 -0.1190712 0. -0.1063666 0.0867059 0. 0. 0. 0.0431669 0.0906053 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