Gaussian 09 GINC-KIMIK2033 CBGUSER 000138385 EM64L-G09RevD.01 12-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 60.0535 0 1 AuxInfo=1/0/N:5,1,4,2,3/CRV:1.2,3.2,4.2,5.2/rA:9CC2C2C2C2HHHH/rB:s1;s2;s3;s4;s1;s1;s1;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-828.inp" -scrdir="/scratch/" chk=000138385.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 000138385 1 2 3 4 5 6 7 8 9 12 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 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 R6 R7 R8 1 1 1 1 2 3 4 5 2 6 7 8 3 4 5 9 1.4622 1.0942 1.0941 1.0942 1.2005 1.3722 1.2002 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 6 6 7 1 1 1 1 1 1 6 7 8 7 8 8 110.8398 110.8382 110.8371 108.0737 108.0623 108.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 A11 A12 A13 A14 1 2 3 4 1 2 3 4 2 3 4 5 2 3 4 5 3 4 5 9 3 4 5 9 7 8 8 8 7 8 8 8 -1 -1 -1 -1 -2 -2 -2 -2 179.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9838 179.9823 179.9999 180.0028 180.0283 179.9951 180.0269 D1 D2 D3 D4 2 2 2 6 1 1 1 1 7 8 8 8 6 6 7 7 -121.6431 121.6351 -121.641 116.724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 36 100 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 720 LenP2D= 2902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.16D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.02456 0.02480 0.02832 0.04727 0.04731 0.04732 0.05040 0.05853 0.08359 0.08793 0.15936 0.16000 0.33695 0.34331 0.34338 0.35824 0.37975 0.50340 0.97100 1.04690 RFO step: Lambda=-1.77254709D-07. 1 2 3 0.00164951 0.00000225 0.00000000 0.00000115 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 2.76922 2.08987 2.08988 2.08988 2.34384 2.59585 2.34326 2.03009 1.93858 1.93874 1.93868 1.88180 1.88179 1.88176 3.14155 3.14344 3.14183 3.14127 3.14100 3.14208 3.14162 3.14203 -2.12783 2.12779 -2.12797 2.02743 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00015 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00034 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00004 0.00015 -0.00027 -0.00027 -0.00024 0.00028 0.00026 0.00027 0.00018 -0.00159 -0.00025 0.00034 0.00019 0.00002 -0.00002 0.00001 0.00031 -0.00031 0.00030 0.00061 -0.00038 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00002 -0.00017 0.00029 0.00027 0.00031 -0.00032 -0.00030 -0.00030 0.00016 -0.00066 0.00006 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00031 0.00035 -0.00033 -0.00068 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00011 -0.00003 -0.00002 0.00002 0.00001 0.00007 -0.00003 -0.00004 -0.00003 0.00034 -0.00225 -0.00020 0.00031 0.00016 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00008 2.76919 2.08985 2.08986 2.08987 2.34381 2.59596 2.34324 2.03007 1.93860 1.93875 1.93875 1.88176 1.88175 1.88173 3.14189 3.14119 3.14163 3.14158 3.14117 3.14209 3.14163 3.14202 -2.12784 2.12783 -2.12800 2.02735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000038 0.004700 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.086952e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 2 3 4 5 2 6 7 8 3 4 5 9 1.4654 1.1059 1.1059 1.1059 1.2403 1.3737 1.24 1.0743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 2 6 6 7 1 1 1 1 1 1 6 7 8 7 8 8 111.0726 111.0819 111.078 107.8192 107.8186 107.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 A8 A9 A10 A11 A12 A13 1 2 3 4 1 2 3 2 3 4 5 2 3 4 3 4 5 9 3 4 5 7 8 8 8 7 8 8 -1 -1 -1 -1 -2 -2 -2 179.9977 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.106 180.0136 179.9814 179.9662 180.0277 180.0013 D1 D2 D3 2 2 2 1 1 1 7 8 8 6 6 7 -121.9159 121.9131 -121.9237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:5,1,4,2,3/CRV:1.2,3.2,4.2,5.2/rA:9CC2C2C2C2HHHH/rB:s1;s2;s3;s4;s1;s1;s1;s5;/rC:;;;;;;;;; 0.000000 1.462200 0.000000 2.662700 1.200500 0.000000 4.034900 2.572700 1.372200 0.000000 5.235100 3.772900 2.572400 1.200200 0.000000 1.094175 2.115088 3.218770 4.540881 5.716694 0.000000 1.094124 2.115029 3.218576 4.540702 5.716516 1.771198 0.000000 1.094224 2.115092 3.218746 4.540753 5.716413 1.771152 1.771246 0.000000 6.300100 4.837900 3.637400 2.265200 1.065000 6.767217 6.767063 6.766855 0.000000 159.8442961 2.0450391 2.0450374 -0.73530 -0.70204 -0.65253 -0.55204 -0.46489 -0.42241 -0.39612 -0.39609 -0.30739 -0.30739 -0.22240 -0.22240 -0.03712 -0.03712 0.07897 0.10405 0.11558 0.11558 0.13551 0.17537 0.19319 0.19324 0.19852 0.23328 0.23330 0.24738 0.25550 0.27960 0.27961 0.34209 0.34209 0.45851 0.45852 0.47428 0.54503 0.56973 0.56975 0.71330 0.80602 0.87483 0.92769 0.97009 1.04042 1.04052 1.10921 1.17453 1.26589 1.36031 22.25853 22.54211 22.62171 22.77411 22.84589 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 46 47 48 49 50 51 52 53 54 55 56 57 58 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0.30525 0.33657 -1.19087 1.02167 -0.05520 1.97479 -0.91044 -0.12727 -0.93578 -0.30989 0.27794 -0.11762 -0.05916 -0.09962 -0.01780 -0.07985 -0.00080 -0.00021 -0.00015 0.00004 0.00003 0.02369 0.05277 0.05453 -0.12193 0.27720 0.04088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00038 -0.16567 -0.00035 0.00022 -0.07050 -0.15271 -0.00005 0.00020 -0.00218 0.00000 -0.00001 -0.02658 -0.18451 -0.00006 0.00015 0.00000 0.00005 0.00031 0.00004 -0.14362 -0.08454 -0.00010 -0.00008 0.03125 0.40056 0.23818 0.23394 0.64568 0.00012 0.00000 -0.15695 0.23268 -0.25892 1.30080 0.03551 -0.01770 0.00749 0.02452 -0.01567 0.00381 0.00032 0.00045 -0.00318 0.00031 -0.01123 0.01164 0.03837 0.01977 0.15182 0.06842 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00006 -0.18281 -0.67480 -0.00163 0.00099 -0.55627 -1.16784 -0.00115 0.00117 -0.32307 0.00006 -0.00017 0.31540 -1.72267 -0.00084 0.00157 -0.00010 -0.00006 0.00617 0.00249 -2.82475 1.57951 0.00513 0.00004 1.94535 -0.92386 -0.63108 -0.69622 -1.97314 -0.00055 -0.00013 1.76889 -0.10824 0.06819 -3.39680 -0.08197 0.08834 -0.05003 -0.07672 0.17962 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 46 47 48 49 50 51 52 53 54 55 56 57 58 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.17413 0.81441 0.72774 0.70336 0.85910 0.95328 0.95328 0.14140 0.21454 0.21454 1.17452 0.81397 0.75291 0.31024 0.96558 0.79104 0.79104 -0.03638 0.19403 0.19402 1.17430 0.81387 0.74369 0.22919 0.96124 0.84503 0.84503 0.06359 0.17892 0.17893 1.17442 0.81396 0.76283 0.15509 0.96787 0.82601 0.82601 -0.01355 0.16136 0.16135 1.17450 0.81411 0.74268 0.54666 0.99645 0.78904 0.78904 0.15473 0.23490 0.23490 0.50747 0.23568 0.50749 0.23564 0.50745 0.23572 0.50139 0.21625 -1.4356 -0.0007 -0.0003 1.4356 -16.5925 -30.0865 -30.0868 -0.0016 -0.0003 -0.0002 8.9961 -4.4979 -4.4982 -0.0016 -0.0003 -0.0002 19.3725 -0.0448 0.8722 -0.4486 -0.0102 -0.0024 -0.4480 0.0432 -0.8736 0.0006 -546.0368 -38.2381 -38.2386 -0.0330 -0.0143 0.1370 0.0003 -2.7157 -0.0005 -128.1819 -128.1828 -12.7458 -0.0021 2.7166 -0.1353 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:5,1,4,2,3/CRV:1.2,3.2,4.2,5.2/rA:9CC2C2C2C2HHHH/rB:s1;s2;s3;s4;s1;s1;s1;s5;/rC:;;;;;;;;; 0.000000 1.465408 0.000000 2.705714 1.240306 0.000000 4.079379 2.613972 1.373667 0.000000 5.319380 3.853973 2.613669 1.240002 0.000000 1.105909 2.129750 3.270335 4.593943 5.808727 0.000000 1.105915 2.129869 3.270549 4.594285 5.809134 1.787349 0.000000 1.105915 2.129822 3.270613 4.595221 5.810587 1.787343 1.787330 0.000000 6.393658 4.928252 3.687947 2.314281 1.074279 6.868464 6.868930 6.870591 0.000000 156.9663304 1.9822745 1.9822740 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 720 LenP2D= 2887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.35D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -192.433643002106 -192.473260236617 -0.039617234511 -192.514134173944 -0.040873937327 -192.434174645326 0.079959528618 -192.512459166606 -0.078284521280 -192.522453862793 -0.009994696187 -192.522489529300 -0.000035666506 -192.522491608837 -0.000002079537 -192.522495620601 -0.000004011764 -192.522495591348 0.000000029253 -192.522495632254 -0.000000040906 -192.522495635475 -0.000000003221 -192.522495635954 -0.000000000479 -192.522495636209 -0.000000000255 -192.522495636217 -0.000000000008 -192.522495636216 0.000000000000 -192.522495636 16 1.917295751525e+02 -6.896170911158e+02 1.838581641701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.64816562e-01 -2.64376223e-04 -1.23488379e-04 1 2 3 4 5 6 7 8 9 6 6 6 6 6 1 1 1 1 0.006079578 -0.000063639 0.000020291 -0.074919484 -0.000001093 -0.000014769 0.071943509 0.000007622 0.000008086 -0.072285818 0.000014473 0.000001480 0.072120989 -0.000018833 -0.000005321 -0.003070252 0.000117720 0.006627140 -0.003096950 0.005705335 -0.003423667 -0.003069023 -0.005763629 -0.003212535 0.006297451 0.000002044 -0.000000706 0.074919484 0.028187389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -192.528322653209 -192.528457600252 -0.000134947043 -192.528448359148 0.000009241103 -192.528459425783 -0.000011066635 -192.528474022556 -0.000014596773 -192.528473002449 0.000001020107 -192.528474056854 -0.000001054405 -192.528474099474 -0.000000042620 -192.528474099865 -0.000000000391 -192.528474100584 -0.000000000719 -192.528474100587 -0.000000000002 -192.528474101 11 1.913564015953e+02 -6.853991036417e+02 1.819524889936e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 46 47 48 49 50 51 52 53 54 55 56 57 58 O 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 V V V V V V V V V V V V -9.933136 -9.931659 -9.929159 -9.926211 -9.917350 -0.731477 -0.698739 -0.647156 -0.553416 -0.464416 -0.424144 -0.395356 -0.395350 -0.303414 -0.303414 -0.218044 -0.218044 -0.048822 -0.048820 0.074469 0.093958 0.103452 0.103456 0.131415 0.171302 0.185714 0.185725 0.190891 0.234034 0.234038 0.238226 0.252455 0.281160 0.281167 0.339320 0.339328 0.451432 0.451441 0.466941 0.538853 0.562283 0.562298 0.695544 0.761815 0.865372 0.912331 0.958166 1.030398 1.030407 1.079959 1.150717 1.243716 1.317244 22.246391 22.531636 22.610322 22.744281 22.814930 15.952995 15.953203 15.956834 15.954166 15.955978 1.710083 1.664403 1.719621 1.639692 1.283569 1.386169 0.957956 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-0.03850 -0.08819 0.12926 -0.06874 0.00063 0.10413 -0.01601 -0.23560 0.03076 -0.63201 -0.02283 -0.59752 0.47669 -0.64194 0.72114 -0.14679 1.95153 -0.71281 -0.27914 0.32990 -0.39634 0.33701 0.27409 -0.34289 -0.12400 0.21911 -0.06611 -0.27253 -0.19135 -0.93765 -0.28249 0.19966 0.23029 -0.30940 -1.18291 1.02178 -0.05870 -1.07272 1.87086 -0.08780 -0.86864 -0.41599 0.34813 -0.11489 -0.05325 -0.09589 -0.02591 -0.07616 -0.00019 -0.00031 -0.00025 -0.00019 -0.00023 0.05129 -0.06894 -0.07713 0.04681 0.02819 -0.10389 -0.10650 -0.22138 0.03858 0.06538 -0.05667 -0.07060 0.05758 0.07520 -0.03203 0.00544 0.10553 0.04180 -0.04439 0.04563 0.08625 -0.04101 -0.01589 0.06477 0.01198 0.00774 -0.02281 0.01307 0.03331 -0.00919 -0.01559 0.01012 0.00305 -0.04429 -0.17359 -0.04768 -0.02281 0.12407 -0.08434 0.25588 -0.17938 -0.04955 -1.21587 0.00368 0.14360 0.36371 0.71132 -0.14726 0.02310 0.00523 0.00609 -0.00327 0.00034 0.00114 0.00032 0.00324 0.00195 0.00114 -0.01118 -0.00444 -0.02379 0.03432 0.02306 -0.03851 -0.06785 -0.14103 0.03492 0.05918 -0.06593 -0.08213 0.14443 0.18861 -0.63121 -0.01420 0.71423 0.28323 -0.63442 0.72671 1.77697 -0.84491 -0.67595 0.42720 0.07945 -0.39970 0.33924 0.16079 0.40947 -0.12831 -0.21736 0.26765 0.07970 -0.19368 -0.93477 0.31836 0.15663 0.22945 -0.30752 -1.18305 1.02226 -0.05528 2.15634 -0.00653 -0.08598 -0.86877 -0.41589 0.34817 -0.11487 -0.05322 -0.09591 -0.02599 -0.07613 -0.00077 -0.00025 -0.00012 0.00000 -0.00002 0.02192 0.04978 -0.06286 -0.12330 0.27262 0.04804 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00009 -0.00009 -0.00541 -0.17951 0.00191 0.00100 -0.07283 -0.14795 -0.00014 -0.00004 0.02164 0.00048 0.00010 -0.05147 -0.17029 -0.00010 -0.00022 -0.00002 -0.00006 -0.00019 0.00001 -0.14193 -0.08148 0.00041 0.00031 -0.01737 -0.36648 0.21787 0.26648 0.59555 -0.00069 -0.00011 -0.00197 0.28538 0.00699 1.34447 0.03479 -0.01554 0.00574 0.02219 -0.01596 0.00386 0.00087 0.00015 -0.00279 0.00005 -0.00616 0.01048 -0.03334 0.01329 0.15428 0.06640 -0.00001 0.00001 0.00004 0.00006 -0.00001 0.00000 -0.00020 -0.00022 -0.20711 -0.72012 0.00942 0.00485 -0.56957 -1.17380 0.00086 -0.00095 -0.05768 0.00768 0.00208 -1.01655 -1.30163 -0.00115 -0.00239 0.00061 0.00105 -0.00154 0.00068 -2.79880 1.42676 -0.01759 -0.01325 1.97879 0.61566 -0.65211 -0.86341 -1.79171 0.00313 0.00057 -1.11677 0.08629 -0.51677 -3.58389 -0.08145 0.07364 -0.04063 -0.08164 0.17861 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 46 47 48 49 50 51 52 53 54 55 56 57 58 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.17416 0.81443 0.72624 0.71189 0.85318 0.94765 0.94765 0.13829 0.21602 0.21601 1.17455 0.81405 0.75630 0.32989 0.94989 0.78152 0.78152 -0.04550 0.20173 0.20174 1.17433 0.81397 0.74390 0.26372 0.94557 0.83666 0.83666 0.05068 0.18853 0.18854 1.17444 0.81405 0.76277 0.19602 0.95231 0.81791 0.81791 -0.02458 0.17215 0.17216 1.17453 0.81417 0.74688 0.55259 0.97827 0.77916 0.77916 0.14703 0.24369 0.24369 0.50265 0.24186 0.50265 0.24186 0.50265 0.24186 0.49612 0.22228 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C C C H H H H -0.745515 0.054308 -0.042554 0.144859 -0.459170 0.255491 0.255495 0.255487 0.281600 0.00000 -6.02368885e-01 1.02148466e-03 8.05946704e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5311 0.0026 0.0020 1.5311 -16.0180 -30.4351 -30.4350 0.0021 0.0024 0.0000 9.6114 -4.8058 -4.8056 0.0021 0.0024 0.0000 18.9458 0.0128 0.9406 -0.9879 0.0359 0.0272 -0.9870 0.0643 -0.8871 -0.0006 -553.3518 -39.2797 -39.2779 0.0652 0.0556 0.1156 -0.0015 -2.8613 0.0004 -132.9607 -132.9682 -13.0937 0.0041 2.8247 -0.1502 0 -192.5284741 3.595E-9 4.223E-5 7.1458247,-3.5729609,-3.5728638,0.0015937,0.0017656,-0.0000347 C01 [X(C5H4)] -0.6023689 0.0010215 0.0008059 @ 0.000098339 -0.000032579 -0.000008431 -0.000015898 -0.000001228 -0.000015046 -0.000110757 0.000075284 0.000049234 0.000113444 -0.000029576 -0.000021701 -0.000023289 -0.000020168 -0.000008878 -0.000014312 0.000000151 -0.000004965 -0.000012833 -0.000004087 0.000004162 -0.000025981 0.000005819 0.000004168 -0.000008713 0.000006383 0.000001457 60.0535 AuxInfo=1/0/N:5,1,4,2,3/CRV:1.2,3.2,4.2,5.2/rA:9CC2C2C2C2HHHH/rB:s1;s2;s3;s4;s1;s1;s1;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000138385 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C5H4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 60.0535 0 1 AuxInfo=1/0/N:5,1,4,2,3/CRV:1.2,3.2,4.2,5.2/rA:9CC2C2C2C2HHHH/rB:s1;s2;s3;s4;s1;s1;s1;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-733.inp" -scrdir="/scratch/" chk=000138385-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 000138385 1 2 3 4 5 6 7 8 9 12 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000043 0.003306 0.001416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.895836e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 119.5617349051 58 136 58 17 17 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:5,1,4,2,3/CRV:1.2,3.2,4.2,5.2/rA:9CC2C2C2C2HHHH/rB:s1;s2;s3;s4;s1;s1;s1;s5;/rC:;;;;;;;;; 0.000000 1.465408 0.000000 2.705714 1.240306 0.000000 4.079379 2.613972 1.373667 0.000000 5.319380 3.853974 2.613669 1.240002 0.000000 1.105909 2.129749 3.270334 4.593943 5.808726 0.000000 1.105915 2.129869 3.270549 4.594285 5.809134 1.787349 0.000000 1.105915 2.129822 3.270613 4.595220 5.810586 1.787343 1.787331 0.000000 6.393658 4.928252 3.687947 2.314280 1.074279 6.868463 6.868930 6.870591 0.000000 C5H4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:5,1,4,2,3/CRV:1.2,3.2,4.2,5.2/rA:9CC2C2C2C2HHHH/rB:s1;s2;s3;s4;s1;s1;s1;s5;/rC:;;;;;;;;; 156.9662667 1.9822744 1.9822738 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= 741 NPrTT= 3858 LenC2= 720 LenP2D= 2887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.35D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 57 57 57 57 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -192.449987330491 -192.483124153281 -0.033136822790 -192.511233661410 -0.028109508128 -192.307123614994 0.204110046416 -192.500306956104 -0.193183341110 -192.528041139513 -0.027734183409 -192.528444186557 -0.000403047043 -192.528448292653 -0.000004106096 -192.528448861421 -0.000000568769 -192.528473897147 -0.000025035726 -192.528473880642 0.000000016505 -192.528473898724 -0.000000018083 -192.528473901706 -0.000000002982 -192.528473901805 -0.000000000099 -192.528473901826 -0.000000000021 -192.528473901828 -0.000000000002 -192.528473902 16 1.913564105236e+02 -6.853991125761e+02 1.819524932457e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371760. IVT= 29452 IEndB= 29452 NGot= 939524096 MDV= 938030029 LenX= 938030029 LenY= 938026224 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= 1711 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343464. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.32D-15 3.33D-09 XBig12= 3.16D+02 1.24D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.32D-15 3.33D-09 XBig12= 1.62D+02 3.11D+00. 27 vectors produced by pass 2 Test12= 2.32D-15 3.33D-09 XBig12= 2.16D+00 4.16D-01. 26 vectors produced by pass 3 Test12= 2.32D-15 3.33D-09 XBig12= 1.28D-03 6.84D-03. 14 vectors produced by pass 4 Test12= 2.32D-15 3.33D-09 XBig12= 3.46D-07 1.22D-04. 6 vectors produced by pass 5 Test12= 2.32D-15 3.33D-09 XBig12= 6.18D-11 1.79D-06. 1 vectors produced by pass 6 Test12= 2.32D-15 3.33D-09 XBig12= 3.07D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 128 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.605 -15.815 29.144 -35.682 8.283 44.160 236.301 -46.964 44.902 -105.943 24.595 89.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT63.200S 2017-07-12T15:31:38.000+02:00 -9.93314 -9.93166 -9.92916 -9.92621 -9.91735 -0.73148 -0.69874 -0.64716 -0.55342 -0.46442 -0.42414 -0.39536 -0.39535 -0.30341 -0.30341 -0.21804 -0.21804 -0.04882 -0.04882 0.07447 0.09396 0.10345 0.10346 0.13142 0.17131 0.18571 0.18572 0.19089 0.23403 0.23404 0.23822 0.25246 0.28116 0.28117 0.33932 0.33933 0.45143 0.45144 0.46697 0.53884 0.56228 0.56229 0.69556 0.76180 0.86537 0.91235 0.95816 1.03040 1.03041 1.07998 1.15070 1.24373 1.31726 22.24639 22.53163 22.61032 22.74428 22.81493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C C C H H H H -0.745511 0.054300 -0.042548 0.144872 -0.459179 0.255493 0.255492 0.255488 0.281594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C C C C C 0.020962 0.054300 -0.042548 0.144872 -0.177585 0.00000 -5.22403464e-01 1.20326444e-01 2.74763729e-01 9.36054733e+01 -1.58151722e+01 2.91443038e+01 -3.56821280e+01 8.28254358e+00 4.41604480e+01 -3.3973 -0.0007 -0.0003 0.0007 3.1464 23.5568 150.4445 150.9719 326.6793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 150.4426 150.9580 326.6791 326.9904 500.9322 500.9731 620.6398 621.6070 669.4458 1025.6915 1026.0554 1181.5242 1400.8811 1456.0673 1456.3691 2082.1989 2289.4924 2973.0121 3062.4515 3062.8589 3432.0970 3.6643 3.6707 4.4869 4.4853 10.7542 10.7548 1.2082 1.2077 4.9335 1.3912 1.3912 6.1881 1.2294 1.0409 1.0408 6.8145 10.7140 1.0348 1.0983 1.0983 1.1512 0.0489 0.0493 0.2821 0.2826 1.5900 1.5903 0.2742 0.2749 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