Gaussian 09 GINC-KIMIK2063 CBGUSER 000061169 EM64L-G09RevD.01 4-Jun-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 183.82939999999996 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.2,2.2/rA:4BrBrC2C2/rB:;s1;s2s3;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16108.inp" -scrdir="/scratch/" chk=000061169.chk nprocshared=4 mem=3GB #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 000061169 1 2 3 4 79 79 12 12 78.9183361 78.9183361 12.0000000 12.0000000 3 3 0 0 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 1 2 3 3 4 4 1.8999 1.9 1.1999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 1 2 1 2 3 4 3 4 4 3 4 3 2 1 2 1 -1 -1 -2 -2 179.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9816 156.5787 165.4067 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 4 4 4 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= 1135 LenC2= 254 LenP2D= 1044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 2.87D-03 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04736 0.04736 0.04736 0.18253 0.22653 0.97427 RFO step: Lambda=-8.33476969D-06 EMin= 4.73569502D-02 1 0.00212069 0.00024344 R1 R2 R3 A1 A2 A3 A4 3.47613 3.47612 2.32482 3.14128 3.14143 2.73281 2.88689 0.00057 0.00057 0.00223 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00267 0.00269 0.00235 0.00057 0.00030 0.00000 0.00000 0.00131 0.00132 0.00119 0.00028 0.00015 0.00000 0.00000 3.47744 3.47744 2.32601 3.14157 3.14158 2.73281 2.88689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002232 0.000897 0.001913 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.125402e-06 Optimization completed. -- Stationary point found. 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0.30731 -0.30664 -0.06583 -0.03164 -0.12001 -0.07785 -0.01045 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.09759 -0.03813 -0.00002 -0.00003 0.00003 0.00000 0.02690 -0.02229 0.00001 0.00000 -0.01905 0.01213 0.00000 -0.00003 -0.02795 0.00002 -0.00004 -0.00009 0.00000 -0.00004 0.00003 -0.13645 -0.08381 -0.00796 -0.21522 -0.01670 0.00986 1.35303 -1.38835 0.01167 -0.01523 0.18953 0.07067 0.31700 0.20640 0.05608 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.29143 0.05696 0.00003 0.00006 -0.00006 -0.00001 -0.03878 0.09046 -0.00002 0.00001 -0.14744 -0.12083 0.00000 0.00036 0.15824 -0.00014 0.00027 0.00071 -0.00001 0.00029 -0.00026 1.08395 0.80133 -0.33497 1.89382 0.48846 -0.43235 -0.27966 0.47056 -0.00691 0.02652 0.08798 0.17234 0.24549 0.38373 0.06561 0.00015 -0.00002 0.00001 -0.00011 -0.00001 -0.00004 0.62515 0.79559 0.00037 0.00057 -0.00098 0.00022 -1.21397 0.13319 -0.00040 0.00000 4.97019 1.55367 0.00008 -0.00436 -0.48416 0.00017 -0.00122 -0.00022 -0.00004 -0.00007 -0.00075 -0.61678 -2.11807 5.38970 -5.95827 -2.62536 4.82356 0.33172 -1.21828 -0.00054 -0.00058 -0.02082 -0.10418 0.25014 -0.21625 -0.36655 -0.00011 -0.00001 0.00000 -0.00004 -0.00003 0.00016 -0.17404 -0.48810 -0.00016 0.00017 -0.00001 -0.00002 0.03491 0.03718 0.00004 0.00001 -0.14555 0.28043 -0.00006 -0.00057 0.20087 0.00001 0.00025 0.00005 0.00000 -0.00004 0.00021 -0.02503 -0.37200 1.19305 0.36678 -0.14698 0.12640 0.03848 0.05431 0.00000 0.00000 -0.00003 -0.00004 0.00003 -0.00004 -0.00014 0.34387 0.08016 0.01754 0.10417 0.01236 -0.39013 0.00035 -0.00037 -0.14314 -0.55884 -0.06755 -0.03615 0.00038 -0.00012 0.04786 0.00459 0.00022 -0.00149 -0.06955 -0.59336 -0.00050 0.03811 0.73279 -0.05077 -0.00560 -0.00378 0.12484 -0.00004 0.00000 0.00000 0.00005 -0.00006 -0.00008 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.08016 0.34387 0.10417 -0.01754 -0.39013 -0.01236 -0.00007 0.00023 -0.55884 0.14314 0.03615 -0.06755 -0.00007 0.00012 -0.00459 0.04786 0.00001 0.00013 -0.59336 0.06955 0.00002 0.73279 -0.03811 0.00561 -0.05077 0.12484 0.00378 0.00009 -0.00005 -0.00009 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00301 0.01094 -0.01572 0.08173 -0.12609 0.05561 -0.00309 -0.00004 -0.00004 -0.00001 -0.00005 0.00001 0.00001 -0.28600 -0.37342 -0.00012 0.00027 -0.00053 0.00019 -0.77168 0.07303 -0.00026 0.00002 4.14960 -2.14322 0.00025 0.00532 0.38242 0.00010 -0.00114 -0.00080 -0.00005 -0.00009 -0.00067 -0.88491 2.50426 2.17495 -2.37412 2.74877 4.35086 -0.21557 -0.57634 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.08106 0.01890 0.01370 0.08138 0.00387 -0.12212 0.00022 -0.00032 -0.19945 -0.77867 -0.04682 -0.02506 0.00047 -0.00022 -0.04823 -0.00462 0.00137 0.00171 0.09069 0.77369 0.00159 -0.09476 -1.82213 -0.03981 -0.00440 0.02640 -0.87151 0.00010 -0.00013 0.00084 -0.00024 0.00026 0.00225 -0.00001 -0.00014 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.01890 0.08106 0.08138 -0.01370 -0.12212 -0.00387 -0.00003 0.00022 -0.77867 0.19945 0.02506 -0.04682 -0.00003 0.00024 0.00462 -0.04823 -0.00040 -0.00023 0.77369 -0.09069 -0.00014 -1.82213 0.09476 0.00439 -0.03981 -0.87151 -0.02640 -0.00013 0.00038 -0.00024 0.00020 0.00027 -0.00042 -0.00002 0.00005 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.21781 0.80686 0.85136 1.39331 1.39331 0.13864 0.52642 0.52642 0.00986 0.01252 0.01252 1.21781 0.80685 0.85132 1.39331 1.39331 0.13866 0.52644 0.52644 0.00986 0.01253 0.01253 1.17440 0.81441 0.70256 0.67715 0.85892 0.84938 0.84938 -0.25197 0.21837 0.21837 1.17440 0.81441 0.70256 0.67717 0.85889 0.84937 0.84937 -0.25192 0.21835 0.21835 0.0001 -0.0013 0.0001 0.0013 -31.5579 -41.6311 -41.6311 -0.0005 0.0005 0.0000 6.7155 -3.3577 -3.3577 -0.0005 0.0005 0.0000 -0.0016 0.0232 -0.0026 -0.0001 -0.0095 0.0011 -0.0001 0.0077 -0.0009 0.0000 -979.3318 -56.1392 -56.1392 0.0016 -0.0016 0.0096 0.0000 -0.0096 0.0000 -208.1497 -208.1497 -18.7131 0.0000 -0.0032 0.0032 0 0 0 0 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.2,2.2/rA:4BrBrC2C2/rB:;s1;s2s3;/rC:;;;; 0.000000 4.909214 0.000000 1.839489 3.069725 0.000000 3.069732 1.839482 1.230243 0.000000 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= 42 42 42 42 42 MxSgAt= 4 MxSgA2= 4. 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 4 4 4 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 4 4 4 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= 1135 LenC2= 254 LenP2D= 1044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 2.95D-03 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 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= 42 42 42 42 42 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -102.645156487535 -102.663045782132 -0.017889294597 -102.738521324374 -0.075475542242 -102.739981101538 -0.001459777164 -102.740043715987 -0.000062614449 -102.740043913464 -0.000000197477 -102.740043914969 -0.000000001505 -102.740043922532 -0.000000007563 -102.740043922535 -0.000000000004 -102.740043922536 -0.000000000001 -102.740043923 10 8.456764349141e+01 -3.465135406132e+02 1.004075654537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1293280. IVT= 24354 IEndB= 24354 NGot= 402653184 MDV= 402220675 LenX= 402220675 LenY= 402218470 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= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.70950604e-05 -5.13647767e-04 5.70733553e-05 1 2 3 4 35 35 6 6 -0.023817958 0.000025110 -0.000004967 0.023852178 0.000020224 -0.000000069 0.088366920 -0.000023540 0.000003393 -0.088401140 -0.000021795 0.000001643 0.088401140 0.037371667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -102.744434785521 -102.744693550427 -0.000258764907 -102.744682362620 0.000011187808 -102.744700661364 -0.000018298744 -102.744700773320 -0.000000111956 -102.744700782001 -0.000000008682 -102.744700785775 -0.000000003774 -102.744700785776 -0.000000000001 -102.744700785776 0.000000000000 -102.744700786 9 8.458317629868e+01 -3.477431909755e+02 1.010031716390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1293280. IVT= 24354 IEndB= 24354 NGot= 402653184 MDV= 402220675 LenX= 402220675 LenY= 402218470 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= 903 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 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 -9.965742 -9.964111 -0.813670 -0.804965 -0.678515 -0.486526 -0.442948 -0.345191 -0.345191 -0.310482 -0.310482 -0.234756 -0.234756 -0.091835 -0.034700 -0.006162 -0.006162 0.038294 0.038294 0.040989 0.043088 0.060287 0.060287 0.180564 0.306545 0.318352 0.318352 0.379041 0.427532 0.427532 0.434087 0.434087 0.453481 0.453481 0.482597 0.652811 0.761925 0.985925 7.375965 8.794107 22.292406 22.732922 15.951331 15.963617 0.745282 0.619892 1.685253 1.139330 1.055074 0.816307 0.816307 0.694986 0.694986 1.054612 1.054612 1.544863 1.516644 1.425474 1.425474 0.163136 0.163136 0.325410 0.227371 0.201479 0.201479 0.519969 0.923464 1.220556 1.220555 1.036172 1.665765 1.665764 0.986328 0.986328 0.996849 0.996849 1.988517 1.533426 3.380098 3.794462 3.308383 3.717291 57.319732 57.412349 8.458317629868D+01 PT49.600S Sun Jun 4 07:15:47 2017 Mulliken charges: 1 1 2 3 4 Br Br C C 0.110970 0.110955 -0.110972 -0.110953 0.00000 -0.48653 -0.44295 -0.34519 -0.34519 -0.31048 -0.31048 -0.23476 -0.23476 -0.09183 -0.03470 -0.00616 -0.00616 0.03829 0.03829 0.04099 0.04309 0.06029 0.06029 0.18056 0.30654 0.31835 0.31835 0.37904 0.42753 0.42753 0.43409 0.43409 0.45348 0.45348 0.48260 0.65281 0.76193 0.98593 7.37596 8.79411 22.29241 22.73292 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 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 -9.96574 -9.96411 -0.81367 -0.80497 -0.67851 -0.48653 -0.44295 -0.34519 -0.34519 -0.31048 -0.31048 -0.23476 -0.23476 -0.09183 -0.03470 -0.00616 -0.00616 0.03829 0.03829 0.04099 0.04309 0.06029 0.06029 0.18056 0.30654 0.31835 0.31835 0.37904 0.42753 0.42753 0.43409 0.43409 0.45348 0.45348 0.48260 0.65281 0.76193 0.98593 7.37596 8.79411 22.29241 22.73292 -0.00069 -0.00046 0.37462 0.40197 -0.19020 -0.18477 0.13636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15337 -0.16852 0.00002 -0.00017 -0.00001 0.00000 -0.04141 -0.02127 0.00000 0.00000 0.16716 0.16182 -0.00001 0.00020 -0.07845 0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.01021 -0.19385 0.06645 0.00183 -1.59262 -1.75647 0.07433 -0.06991 0.00376 0.00297 0.22438 0.27692 -0.20787 -0.16510 0.12735 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40868 -0.47841 0.00006 -0.00050 -0.00007 0.00000 -0.31295 -0.11741 -0.00005 -0.00001 1.69110 1.29146 -0.00004 0.00154 -0.40066 0.00006 -0.00049 -0.00017 0.00002 0.00010 -0.00027 -0.25896 -1.51315 0.49708 -0.36532 3.80237 4.12613 -0.26491 0.23438 -0.00015 0.00015 -0.09250 -0.08749 -0.03774 -0.33735 0.38137 0.00011 -0.00001 -0.00001 0.00017 0.00003 -0.00011 0.42361 0.37242 -0.00004 0.00029 -0.00004 0.00000 -0.21763 0.17026 -0.00005 0.00001 -0.06286 0.52663 0.00002 0.00056 -0.77862 0.00005 0.00011 -0.00007 0.00002 0.00001 -0.00004 0.35573 0.73811 -0.33668 -0.24977 -0.17368 0.03094 0.01093 0.01587 0.00000 0.00000 0.00002 0.00002 0.00001 0.00010 -0.00012 0.35920 0.05539 0.08675 0.49487 0.03175 -0.38084 -0.00021 -0.00016 0.05048 0.15317 0.10065 -0.11039 0.00000 0.00001 -0.18706 -0.01662 -0.00006 -0.00017 0.00422 0.03729 0.00006 0.00968 0.17959 -0.86820 -0.09240 0.14029 -0.85337 0.00025 -0.00008 0.00014 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.05539 0.35920 0.49487 -0.08675 -0.38084 -0.03175 0.00003 0.00008 0.15317 -0.05048 -0.11039 -0.10065 0.00001 -0.00001 0.01662 -0.18706 0.00001 0.00003 0.03729 -0.00422 -0.00003 0.17959 -0.00968 0.09240 -0.86820 -0.85337 -0.14029 -0.00010 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00158 -0.00054 -0.00251 -0.01454 0.03224 -0.05984 0.09236 0.00006 0.00000 -0.00001 0.00007 0.00001 -0.00006 0.50112 0.64673 -0.00009 0.00062 -0.00003 0.00001 -0.20591 0.29685 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4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.21561 0.81323 0.87375 1.39126 1.39126 0.12736 0.51609 0.51609 0.00997 0.01163 0.01163 1.21561 0.81323 0.87375 1.39126 1.39126 0.12736 0.51609 0.51609 0.00997 0.01163 0.01163 1.17436 0.81445 0.70831 0.65665 0.86470 0.84996 0.84996 -0.25840 0.23105 0.23105 1.17436 0.81445 0.70831 0.65665 0.86470 0.84996 0.84996 -0.25840 0.23106 0.23106 Mulliken charges: 1 1 2 3 4 Br Br C C 0.122120 0.122122 -0.122120 -0.122121 0.00000 -4.53527314e-06 -2.78730904e-04 3.10268373e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0007 0.0001 0.0007 -31.6462 -41.5170 -41.5170 -0.0003 0.0003 0.0000 6.5805 -3.2903 -3.2903 -0.0003 0.0003 0.0000 -0.0024 0.0109 -0.0012 -0.0011 -0.0043 0.0005 -0.0011 0.0036 -0.0004 0.0000 -951.8330 -55.8072 -55.8072 0.0034 -0.0034 0.0085 0.0000 -0.0085 0.0000 -200.5793 -200.5793 -18.6024 0.0000 -0.0028 0.0028 0 -102.7447008 1.978E-9 7.173E-4 4.8924715,-2.4462357,-2.4462358,-0.0002201,0.0002176,0. C01 [X(C2Br2)] -0.0000045 -0.0002787 0.000031 @ 0.000568682 0.000006432 -0.000001180 -0.000572106 0.000005360 -0.000000132 0.001663624 -0.000007999 0.000002715 -0.001660200 -0.000003792 -0.000001403 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.2,2.2/rA:4BrBrC2C2/rB:;s1;s2s3;/rC:;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000061169 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 3 C*V[C*(BrCCBr)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.82939999999996 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.2,2.2/rA:4BrBrC2C2/rB:;s1;s2s3;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16338.inp" -scrdir="/scratch/" chk=000061169-Freq.chk nprocshared=4 mem=3GB #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 000061169 1 2 3 4 79 79 12 12 78.9183361 78.9183361 12.0000000 12.0000000 3 3 0 0 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| 0.001665 0.000718 0.003413 0.001464 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.797183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 59.4121459496 42 86 42 13 13 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 4 4 4 1.00e+00 60 F 0 0 0 0 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.2,2.2/rA:4BrBrC2C2/rB:;s1;s2s3;/rC:;;;; 0.000000 4.909214 0.000000 1.839490 3.069724 0.000000 3.069732 1.839482 1.230242 0.000000 C2Br2 C*V 4 C2V 4 C1 1 0 0 0 0 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.2,2.2/rA:4BrBrC2C2/rB:;s1;s2s3;/rC:;;;; 0.0000000 0.5264025 0.5264025 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= 1135 LenC2= 254 LenP2D= 1044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 5.90D-03 NBF= 22 0 10 10 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 22 0 10 10 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= 42 42 42 42 42 MxSgAt= 4 MxSgA2= 4. 1 = 3.61D-02 ExpMax= 4.23D+03 ExpMxC= 6.35D+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 (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI) (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) Closed 1 1 1 -102.650287298589 -102.671946797201 -0.021659498612 -102.743229573849 -0.071282776648 -102.744639921782 -0.001410347932 -102.744700614871 -0.000060693089 -102.744700782611 -0.000000167741 -102.744700788820 -0.000000006209 -102.744700789014 -0.000000000194 -102.744700789045 -0.000000000031 -102.744700789 9 8.458317772130e+01 -3.477431994932e+02 1.010031750333e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1296698. IVT= 24496 IEndB= 24496 NGot= 402653184 MDV= 402505677 LenX= 402505677 LenY= 402503472 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= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Minotr: Closed 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. MDV= 402653098 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1272180. 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= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.51D-15 6.67D-09 XBig12= 1.79D+02 8.29D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.51D-15 6.67D-09 XBig12= 8.06D+01 3.10D+00. 12 vectors produced by pass 2 Test12= 2.51D-15 6.67D-09 XBig12= 1.18D+00 5.67D-01. 12 vectors produced by pass 3 Test12= 2.51D-15 6.67D-09 XBig12= 4.91D-03 2.73D-02. 12 vectors produced by pass 4 Test12= 2.51D-15 6.67D-09 XBig12= 1.61D-06 4.45D-04. 6 vectors produced by pass 5 Test12= 2.51D-15 6.67D-09 XBig12= 1.30D-09 1.39D-05. 1 vectors produced by pass 6 Test12= 2.51D-15 6.67D-09 XBig12= 4.23D-13 3.00D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 67 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 44.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 15.726 0.000 15.726 0.000 0.000 101.174 18.669 0.000 18.669 0.000 0.000 190.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17.600S Sun Jun 4 07:15:58 2017 -9.96574 -9.96411 -0.81367 -0.80497 -0.67851 -0.48653 -0.44295 -0.34519 -0.34519 -0.31048 -0.31048 -0.23476 -0.23476 -0.09183 -0.03470 -0.00616 -0.00616 0.03829 0.03829 0.04099 0.04309 0.06029 0.06029 0.18056 0.30654 0.31835 0.31835 0.37904 0.42753 0.42753 0.43409 0.43409 0.45348 0.45348 0.48260 0.65281 0.76193 0.98593 7.37596 8.79410 22.29241 22.73292 1-SG. Mulliken charges: 1 1 2 3 4 Br Br C C 0.122120 0.122121 -0.122120 -0.122121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Br Br C C 0.122120 0.122121 -0.122120 -0.122121 0.00000 1-SG. -3.85823504e-19 -4.74338964e-20 -4.13679452e-06 1.57258899e+01 2.38081529e-11 1.57258899e+01 -2.52803590e-10 -1.26797940e-09 1.01174400e+02 -7.8836 -7.8836 0.0001 0.0002 0.0003 134.5551 134.5551 271.3968 276.6151 1 2 3 4 5 6 7 PI|PI|SG|PI|PI|SG|SG 134.5551 134.5551 271.3968 276.6126 276.6126 784.9612 2223.1778 13.5123 13.5123 78.1096 12.0970 12.0970 13.5123 12.0189 0.1441 0.1441 3.3897 0.5453 0.5453 4.9054 34.9997 5.3269 5.3269 0.0000 0.0000 0.0000 18.6220 0.0000 35 35 6 6 0.02 0.10 0.00 0.02 0.10 0.00 -0.13 -0.69 0.00 -0.13 -0.69 0.00 0.10 -0.02 0.00 0.10 -0.02 0.00 -0.69 0.13 0.00 -0.69 0.13 0.00 0.00 0.00 0.70 0.00 0.00 -0.70 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 -0.03 0.00 0.00 0.03 0.00 -0.12 0.70 0.00 0.12 -0.70 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.70 0.12 0.00 -0.70 -0.12 0.00 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.71 298.150 1.00000 1 2 3 4 35 35 6 6 78.91834 78.91834 12.00000 12.00000 181.83667 0.00000 3428.44367 3428.44367 0.0 0.98114 0.19331 0.0 -0.19331 0.98114 1.0 0.0 0.0 1 24534.6 193.59 193.59 390.48 397.98 397.98 1129.38 3198.65 0.009345 0.014487 0.015431 -0.019157 -102.735356 -102.730214 -102.729270 -102.763857 9.091 14.646 72.796 0.000 0.000 0.000 0.889 2.981 41.500 0.592 1.987 20.619 7.610 9.678 10.677 1 0.613 1.919 2.880 2 0.613 1.919 2.880 3 0.675 1.726 1.587 4 0.678 1.717 1.555 5 0.678 1.717 1.555 0.647734e+09 8.811397 20.288991 0.128728e+14 13.109674 30.186141 0.569475e-03 -3.244525 -7.470796 1 0.151335e+01 0.179939 0.414325 2 0.151335e+01 0.179939 0.414325 3 0.711591e+00 -0.147769 -0.340251 4 0.696294e+00 -0.157207 -0.361983 5 0.696294e+00 -0.157207 -0.361983 0.113175e+02 1.053752 2.426354 1 0.209381e+01 0.320937 0.738984 2 0.209381e+01 0.320937 0.738984 3 0.136969e+01 0.136623 0.314585 4 0.135722e+01 0.132650 0.305438 5 0.135722e+01 0.132650 0.305438 0.100000e+01 0.000000 0.000000 0.963779e+08 7.983977 18.383787 0.118017e+05 4.071945 9.375999 000061169 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -41.5170 -41.5170 -31.6462 0.0000 0.0000 0.0000 -3.2903 -3.2903 6.5805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -55.8072 -55.8072 -951.8331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -18.6024 -200.5793 -200.5793 0.0000 0.0000 0.0000 (SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI) 0 1-SG -102.7447008 5.46E-9 7.179E-4 0.0093448 0.0144871 C*V [C*(Br1C1C1Br1)] -0.0000041 0. 0. -0.3154074 0.0000081 -0.000008 0.0000081 0.1686944 0. -0.000008 0. 0.1686944 -0.3154138 0.0000081 -0.000008 0.0000081 0.1686956 0. -0.000008 0. 0.1686956 0.3154022 -0.0000081 0.000008 -0.0000081 -0.168695 0. 0.000008 0. -0.168695 0.315419 -0.0000081 0.000008 -0.0000081 -0.1686951 0. 0.000008 0. -0.1686951 101.1744004|-0.0014319|15.7258899|0.0014162|0.|15.7258899 0.24492451 -0.00000403 0.00465299 0.00000398 0. 0.00465299 -0.00204711 0.00000008 -0.00000008 0.24493392 0.00000008 0.00248419 0. -0.00000403 0.00465209 -0.00000008 0. 0.00248419 0.00000398 0. 0.00465209 -0.24348607 0.00000395 -0.00000390 0.00060843 0. 0. 1.24163774 0.00000395 -0.00806925 0. 0. 0.00093223 0. -0.00002046 0.02076347 -0.00000390 0. -0.00806925 0. 0. 0.00093223 0.00002023 0. 0.02076347 0.00060867 0. 0. -0.24349524 0.00000395 -0.00000390 -0.99876010 0.00001651 -0.00001633 1.24164667 0. 0.00093206 0. 0.00000395 -0.00806851 0. 0.00001651 -0.01362645 0. -0.00002046 0.02076289 0. 0. 0.00093206 -0.00000390 0. -0.00806851 -0.00001633 0. -0.01362645 0.00002023 0. 0.02076289 -0.00056833 0. 0. 0.00057202 0. 0. -0.00166533 0.00000003 -0.00000003 0.00166163 -0.00000003 0.00000003 0.000568326 -0.000000010 0.000000009 -0.000572023 0.000000010 -0.000000009 0.001665329 -0.000000028 0.000000028 -0.001661633 0.000000028 -0.000000028 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.2,2.2/rA:4BrBrC2C2/rB:;s1;s2s3;/rC:;;;;