Gaussian 09 GINC-KIMIK2028 CBGUSER 000078077 EM64L-G09RevD.01 13-Jun-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 68.0342 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.3,3.1,5.1/rA:7O1NN1C3C2HH/rB:;;s1s2;s3s4;s2;s2;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31566.inp" -scrdir="/scratch/" chk=000078077.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 000078077 1 2 3 4 5 6 7 16 14 14 12 12 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 0 2 2 0 0 1 1 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 1 2 2 2 3 4 4 4 6 7 5 5 1.2247 1.3734 1.0153 1.0147 1.1604 1.4429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 4 4 6 1 1 2 2 2 2 4 4 4 6 7 7 2 5 5 122.416 120.9659 116.6181 125.2138 119.4498 115.3365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 3 3 5 5 4 4 6 6 -1 -2 180.1009 estimate D2E/DX2|estimate D2E/DX2 179.9636 D1 D2 D3 D4 6 6 7 7 2 2 2 2 4 4 4 4 1 5 1 5 -179.9699 -0.0231 0.0295 179.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 28 100 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 7 7 7 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= 595 NPrTT= 3192 LenC2= 584 LenP2D= 2464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 5.07D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01522 0.02044 0.02044 0.02044 0.07140 0.14908 0.16049 0.24690 0.25023 0.38688 0.45057 0.45183 0.51238 0.86665 1.19653 RFO step: Lambda=-1.61073960D-06 EMin= 1.52204509D-02 1 2 3 0.00114274 0.00000128 0.00000000 0.00000114 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 2.38210 2.60604 1.92764 1.92875 2.25741 2.80354 2.12855 2.06968 2.08496 2.18081 2.12521 1.97717 3.21906 3.14131 -3.14152 -0.00004 0.00007 3.14154 -0.00056 -0.00002 -0.00013 -0.00004 -0.00099 -0.00023 -0.00014 -0.00026 0.00040 0.00005 -0.00036 0.00031 -0.00013 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00091 -0.00077 -0.00036 -0.00022 -0.00085 -0.00103 -0.00045 -0.00046 0.00092 0.00022 -0.00073 0.00051 -0.00242 -0.00008 0.00003 -0.00003 0.00003 -0.00002 0.00016 0.00072 0.00004 0.00010 -0.00012 0.00029 -0.00049 -0.00140 0.00189 0.00001 -0.00084 0.00083 0.00068 0.00090 -0.00033 0.00027 -0.00032 0.00027 -0.00076 -0.00005 -0.00033 -0.00011 -0.00098 -0.00075 -0.00094 -0.00186 0.00280 0.00023 -0.00157 0.00134 -0.00174 0.00082 -0.00030 0.00024 -0.00030 0.00025 2.38135 2.60599 1.92731 1.92863 2.25644 2.80279 2.12761 2.06782 2.08776 2.18104 2.12365 1.97850 3.21732 3.14213 3.14136 0.00020 -0.00023 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000994 0.000322 0.002706 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.311973e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 2 2 3 4 4 4 6 7 5 5 1.2606 1.3791 1.0201 1.0206 1.1946 1.4836 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 4 4 6 1 1 2 2 2 2 4 4 4 6 7 7 2 5 5 121.9572 118.5836 119.4592 124.951 121.7656 113.2834 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003 A7 3 5 4 6 -1 184.4388 -DE/DX|=|-0.0001 D1 D2 D3 6 6 7 2 2 2 4 4 4 1 5 1 180.0041 -0.0025 0.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.3,3.1,5.1/rA:7O1NN1C3C2HH/rB:;;s1s2;s3s4;s2;s2;/rC:;;;;;;; 0.000000 2.307744 0.000000 3.377474 3.424614 0.000000 1.224681 1.373366 2.603244 0.000000 2.306344 2.379897 1.160393 1.442852 0.000000 3.214863 1.015301 3.381820 2.100458 2.574177 0.000000 2.604935 1.014745 4.410213 2.085654 3.322929 1.727355 0.000000 11.0876547 4.3352696 3.1166577 -1.01445 -0.88480 -0.87243 -0.66509 -0.55853 -0.50525 -0.42681 -0.39987 -0.34250 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-0.00024 -0.00032 0.01882 0.06070 0.10377 -0.05702 -0.20530 -0.16849 0.00002 -0.08255 -0.00714 0.00181 0.02355 0.00000 0.05084 0.00003 0.01776 0.15475 0.00008 -0.03237 -0.06455 0.07569 -0.02700 0.00003 0.06672 -0.11073 0.05575 -0.00181 0.16265 -0.10497 0.00179 0.24341 -0.19992 -0.00733 -0.12648 0.03156 -0.00021 -0.30225 0.02367 0.44708 0.81170 0.22063 0.92126 -0.24504 -0.21581 0.20634 0.01861 0.00529 0.00026 -0.00109 0.00828 0.00030 0.00086 -0.00044 -0.00016 0.00113 -0.01491 0.01483 -0.00080 -0.00793 -0.10427 -0.08391 0.00002 -0.07274 -0.03038 0.00196 0.02545 0.00001 0.07192 0.00021 -0.02288 1.56544 0.00397 -0.98689 -0.65694 -0.24861 -0.88001 0.00009 0.63901 -0.81681 0.13293 -0.00331 0.01338 -0.28713 0.00379 0.49393 -0.34931 -0.04035 -0.69598 -0.56813 0.00471 2.16657 -0.74294 -0.51863 -1.58693 0.23420 -0.06410 0.05924 0.61960 -0.01297 -0.01839 -0.03501 -0.04890 0.03517 -0.00078 -0.00001 0.00016 0.00008 0.00005 -0.00017 0.02322 0.04986 0.10097 -0.12371 -0.02585 0.25078 -0.00001 0.06100 -0.03302 -0.00188 -0.02441 0.00000 0.01586 -0.00003 -0.08538 0.05726 -0.00046 0.11983 0.08288 -0.10039 -0.09623 0.00004 0.10328 -0.07295 -0.09861 0.00350 -0.01336 -0.22458 0.00134 0.08207 -0.03165 0.00520 0.08533 0.04922 0.00078 0.31304 -0.21032 0.37717 0.65587 -0.28937 -0.89458 -0.56569 -0.52762 -0.00143 0.00263 0.00647 -0.00776 -0.00875 -0.00243 -0.00001 0.00080 -0.00015 0.00015 0.00252 0.01191 -0.00834 0.00361 -0.04606 -0.02623 0.11426 0.00001 0.08652 -0.03608 -0.00444 -0.05795 -0.00005 0.02272 -0.00012 -0.40216 0.66586 -0.00445 1.40444 1.44735 -0.14131 -0.17993 0.00066 0.82679 -0.45899 -0.37812 0.01310 0.12244 -0.22006 0.00240 0.22845 -0.09635 0.02552 0.43259 0.79515 -0.00347 -1.87998 1.02474 0.11307 -1.44259 1.04738 0.10840 0.26675 0.43074 -0.23800 -0.06568 -0.08303 -0.04377 0.00293 -0.02078 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13251 0.85916 0.98008 0.84064 1.26423 1.11133 1.01307 0.37708 0.24719 0.35370 1.15913 0.83131 0.83072 0.71389 0.99771 0.97075 1.17775 0.22198 0.15999 0.53038 1.16043 0.82956 0.95785 0.73652 1.09824 0.82262 0.79600 0.14883 0.20647 0.19793 1.17443 0.81435 0.79569 0.16029 0.88321 0.87529 0.78700 0.14338 0.00595 0.14031 1.17458 0.81387 0.79671 0.28925 0.95852 0.80002 0.80524 0.13005 0.22280 0.19863 0.48948 0.16775 0.48712 0.15902 2.5335 -4.0818 0.0006 4.8041 -31.7899 -25.8405 -28.2862 -5.7112 -0.0026 0.0019 -3.1511 2.7984 0.3527 -5.7112 -0.0026 0.0019 22.7980 -10.2718 0.0037 0.1398 -7.6618 0.0005 -2.4574 3.2514 -0.0013 0.0038 -318.7750 -109.1870 -25.8747 -16.8733 -0.0196 -7.3723 0.0032 0.0018 -0.0030 -67.4685 -56.4941 -27.6649 0.0073 -0.0040 3.8365 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.3,3.1,5.1/rA:7O1NN1C3C2HH/rB:;;s1s2;s3s4;s2;s2;/rC:;;;;;;; 0.000000 2.341481 0.000000 3.478848 3.494810 0.000000 1.260555 1.379055 2.676156 0.000000 2.399794 2.391692 1.194572 1.483570 0.000000 3.252747 1.020064 3.433280 2.105098 2.554259 0.000000 2.593135 1.020649 4.478384 2.071318 3.335299 1.762474 0.000000 10.7944397 4.1209413 2.9823745 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= 54 54 54 54 54 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 595 NPrTT= 3192 LenC2= 584 LenP2D= 2454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 5.68D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 54 54 54 54 54 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -261.668367835803 -261.525589311029 0.142778524774 -261.690857738022 -0.165268426993 -261.777362183010 -0.086504444988 -261.783572353736 -0.006210170726 -261.794139010359 -0.010566656623 -261.794593233293 -0.000454222935 -261.794604888228 -0.000011654934 -261.794606044718 -0.000001156490 -261.794613359549 -0.000007314831 -261.794613340724 0.000000018825 -261.794613369234 -0.000000028510 -261.794613371331 -0.000000002097 -261.794613371462 -0.000000000131 -261.794613371512 -0.000000000050 -261.794613371514 -0.000000000003 -261.794613372 16 2.609443369710e+02 -9.030517649207e+02 2.352507961545e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2004739. IVT= 27960 IEndB= 27960 NGot= 939524096 MDV= 938392782 LenX= 938392782 LenY= 938389425 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.96742453e-01 -1.60588929e+00 2.16451389e-04 1 2 3 4 5 6 7 8 7 7 6 6 1 1 0.031321554 0.049154283 0.000021391 -0.001088503 -0.011941281 0.000027102 -0.073890467 0.000494302 -0.000024113 -0.003256542 -0.029462845 -0.000073623 0.046763426 -0.011268104 0.000043736 -0.005035205 -0.002402104 0.000007072 0.005185736 0.005425749 -0.000001563 0.073890467 0.024182760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -261.800586974312 -261.800682197027 -0.000095222715 -261.800630342228 0.000051854799 -261.800695681559 -0.000065339332 -261.800697603663 -0.000001922104 -261.800697664357 -0.000000060694 -261.800697674499 -0.000000010142 -261.800697680255 -0.000000005756 -261.800697680412 -0.000000000157 -261.800697680424 -0.000000000011 -261.800697680424 0.000000000000 -261.800697680 11 2.605899281567e+02 -8.969515743970e+02 2.324347434568e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2004739. IVT= 27960 IEndB= 27960 NGot= 939524096 MDV= 938392782 LenX= 938392782 LenY= 938389425 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= 1485 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 46 47 48 49 50 51 52 53 54 O 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 -18.783200 -14.067188 -14.054636 -10.070324 -9.979209 -0.995828 -0.878209 -0.865550 -0.658427 -0.555561 -0.504917 -0.417367 -0.401100 -0.339732 -0.332788 -0.327312 -0.273234 -0.253176 -0.109217 -0.050401 0.031796 0.034776 0.054415 0.104021 0.196812 0.210489 0.253781 0.253996 0.309434 0.340092 0.341887 0.412340 0.444561 0.452660 0.456318 0.480860 0.565614 0.567296 0.659748 0.749274 0.751278 0.770251 0.815606 0.866556 0.931298 1.001691 1.204892 1.318104 1.619256 22.263055 22.533466 31.383168 31.445142 41.496994 29.117392 22.046061 22.047811 15.960242 15.949784 2.520364 2.171112 2.235383 1.757382 1.553696 1.574838 1.382663 2.423967 1.889049 1.673942 1.568710 2.026234 2.396334 2.063040 1.891037 2.191881 1.387578 1.693342 1.862281 1.403769 1.615728 1.263688 1.753335 1.360082 1.271674 1.504679 2.128082 2.420985 2.031655 1.736679 3.253895 2.018496 2.061145 2.062466 2.606859 3.445810 2.948964 2.913168 3.199605 3.547303 2.600492 3.534419 3.775840 5.101070 57.420750 57.389122 80.075070 80.060001 105.846045 2.605899281567D+02 PT95.100S 2017-06-13T14:38:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 O N N C C H H -0.178990 -0.593604 0.045540 0.220091 -0.189667 0.342773 0.353858 0.00000 -0.99583 -0.87821 -0.86555 -0.65843 -0.55556 -0.50492 -0.41737 -0.40110 -0.33973 -0.33279 -0.32731 -0.27323 -0.25318 -0.10922 -0.05040 0.03180 0.03478 0.05441 0.10402 0.19681 0.21049 0.25378 0.25400 0.30943 0.34009 0.34189 0.41234 0.44456 0.45266 0.45632 0.48086 0.56561 0.56730 0.65975 0.74927 0.75128 0.77025 0.81561 0.86656 0.93130 1.00169 1.20489 1.31810 1.61926 22.26306 22.53347 31.38317 31.44514 41.49699 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 O|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 -18.78320 -14.06719 -14.05464 -10.07032 -9.97921 -0.99583 -0.87821 -0.86555 -0.65843 -0.55556 -0.50492 -0.41737 -0.40110 -0.33973 -0.33279 -0.32731 -0.27323 -0.25318 -0.10922 -0.05040 0.03180 0.03478 0.05441 0.10402 0.19681 0.21049 0.25378 0.25400 0.30943 0.34009 0.34189 0.41234 0.44456 0.45266 0.45632 0.48086 0.56561 0.56730 0.65975 0.74927 0.75128 0.77025 0.81561 0.86656 0.93130 1.00169 1.20489 1.31810 1.61926 22.26306 22.53347 31.38317 31.44514 41.49699 0.58055 0.00000 0.00000 -0.00005 0.00000 -0.10903 0.05309 -0.01415 0.03654 0.02042 0.02352 0.00000 -0.06399 0.00893 -0.00236 0.00000 0.00000 0.00204 0.00000 0.01189 0.00000 0.01542 0.00620 0.01475 0.04771 0.01372 0.00064 0.03827 0.00615 -0.00006 -0.01635 -0.00670 0.01367 -0.00001 0.00273 -0.02401 0.00003 0.01353 0.00616 0.00000 -0.00024 -0.00240 0.00280 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0.85910 0.98349 0.85717 1.24208 1.09592 1.01949 0.38146 0.26255 0.36505 1.15915 0.83131 0.83131 0.71933 0.99709 0.96720 1.17139 0.22325 0.16146 0.52513 1.16052 0.82952 0.96446 0.75847 1.07347 0.81501 0.79158 0.15454 0.21726 0.21025 1.17452 0.81438 0.79484 0.19310 0.86373 0.86338 0.77282 0.13310 0.00401 0.15009 1.17467 0.81392 0.79909 0.33271 0.93936 0.78480 0.78816 0.11242 0.22767 0.20604 0.48582 0.16677 0.48406 0.15995 Mulliken charges: 1 1 2 3 4 5 6 7 O N N C C H H -0.198901 -0.586603 0.024929 0.236015 -0.178829 0.347405 0.355983 0.00000 1.00261291e+00 -1.64079936e+00 -1.45577335e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5484 -4.1705 -0.0004 4.8875 -31.9877 -26.0376 -28.5697 -5.7263 -0.0011 0.0010 -3.1227 2.8274 0.2953 -5.7263 -0.0011 0.0010 23.5222 -10.3162 0.0054 0.0270 -7.8566 -0.0005 -2.3192 3.2346 -0.0006 0.0018 -334.9900 -111.8963 -26.4322 -17.9735 -0.0001 -8.3158 -0.0011 0.0090 -0.0066 -71.1931 -59.2305 -28.2929 0.0021 0.0001 3.3664 0 -261.8006977 9.455E-10 3.585E-4 -2.3216549,2.1020914,0.2195635,-4.257346,-0.0007975,0.0007685 C01 [X(C2H2N2O1)] 1.0026129 -1.6407994 -0.0001456 @ -0.000418084 -0.000410880 0.000004809 0.000239026 -0.000557423 0.000003573 0.000992274 -0.000076589 0.000006201 0.000167250 0.000072275 -0.000006854 -0.000780717 0.000371560 -0.000008149 -0.000172454 0.000254063 0.000000859 -0.000027296 0.000346994 -0.000000439 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.3,3.1,5.1/rA:7O1NN1C3C2HH/rB:;;s1s2;s3s4;s2;s2;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000078077 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C2H2N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 68.0342 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.3,3.1,5.1/rA:7O1NN1C3C2HH/rB:;;s1s2;s3s4;s2;s2;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29893.inp" -scrdir="/scratch/" chk=000078077-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 000078077 1 2 3 4 5 6 7 16 14 14 12 12 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 0 2 2 0 0 1 1 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| 0.000991 0.000358 0.003649 0.001275 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.571306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 142.1262038198 54 128 54 18 18 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.3,3.1,5.1/rA:7O1NN1C3C2HH/rB:;;s1s2;s3s4;s2;s2;/rC:;;;;;;; 0.000000 2.341481 0.000000 3.478848 3.494810 0.000000 1.260555 1.379055 2.676156 0.000000 2.399794 2.391693 1.194572 1.483570 0.000000 3.252747 1.020064 3.433280 2.105098 2.554259 0.000000 2.593136 1.020649 4.478384 2.071318 3.335299 1.762474 0.000000 C2H2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.2,2.3,3.1,5.1/rA:7O1NN1C3C2HH/rB:;;s1s2;s3s4;s2;s2;/rC:;;;;;;; 10.7944402 4.1209407 2.9823743 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= 595 NPrTT= 3192 LenC2= 584 LenP2D= 2454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 5.68D-03 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 54 54 54 54 54 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -261.668176285415 -261.450810104686 0.217366180728 -261.648087564895 -0.197277460209 -261.779302782735 -0.131215217840 -261.782307588973 -0.003004806238 -261.800026532165 -0.017718943192 -261.800671943767 -0.000645411602 -261.800695154936 -0.000023211169 -261.800698290170 -0.000003135234 -261.800698676390 -0.000000386220 -261.800699973391 -0.000001297001 -261.800699978391 -0.000000005000 -261.800699973474 0.000000004917 -261.800699981592 -0.000000008118 -261.800699981685 -0.000000000093 -261.800699981697 -0.000000000012 -261.800699981701 -0.000000000004 -261.800699981702 -0.000000000001 -261.800699982 18 2.605899133404e+02 -8.969515265393e+02 2.324347093973e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2004827. IVT= 28048 IEndB= 28048 NGot= 402653184 MDV= 401521782 LenX= 401521782 LenY= 401518425 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= 1485 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 402653056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1977365. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.70D-15 4.17D-09 XBig12= 9.63D+01 7.61D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.70D-15 4.17D-09 XBig12= 1.19D+02 3.76D+00. 21 vectors produced by pass 2 Test12= 2.70D-15 4.17D-09 XBig12= 6.59D-01 2.30D-01. 21 vectors produced by pass 3 Test12= 2.70D-15 4.17D-09 XBig12= 4.75D-04 4.94D-03. 17 vectors produced by pass 4 Test12= 2.70D-15 4.17D-09 XBig12= 4.58D-08 4.42D-05. 4 vectors produced by pass 5 Test12= 2.70D-15 4.17D-09 XBig12= 3.72D-12 4.77D-07. 1 vectors produced by pass 6 Test12= 2.70D-15 4.17D-09 XBig12= 6.38D-16 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 106 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 49.732 -0.769 36.894 -0.001 -0.002 16.231 107.040 -10.821 85.402 0.003 -0.004 21.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT44.900S 2017-06-13T14:38:51.000+02:00 -18.78320 -14.06719 -14.05464 -10.07033 -9.97921 -0.99583 -0.87821 -0.86555 -0.65843 -0.55556 -0.50492 -0.41737 -0.40110 -0.33973 -0.33279 -0.32731 -0.27323 -0.25318 -0.10922 -0.05040 0.03180 0.03478 0.05441 0.10402 0.19680 0.21049 0.25378 0.25399 0.30944 0.34009 0.34188 0.41234 0.44456 0.45267 0.45632 0.48086 0.56561 0.56730 0.65975 0.74928 0.75127 0.77025 0.81559 0.86655 0.93129 1.00169 1.20489 1.31810 1.61926 22.26305 22.53346 31.38317 31.44514 41.49699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 O N N C C H H -0.198892 -0.586592 0.024939 0.236007 -0.178850 0.347402 0.355987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N N C C -0.198892 0.116796 0.024939 0.236007 -0.178850 0.00000 -1.09130467e+00 -1.58318576e+00 1.45912842e-04 4.97316812e+01 -7.69351559e-01 3.68943902e+01 -8.66342001e-04 -1.70473013e-03 1.62312984e+01 -0.0013 -0.0008 -0.0008 12.5691 14.6653 16.0368 195.4392 276.4489 461.0399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 195.4383 276.4472 461.0398 532.6735 593.4999 614.0453 728.0776 751.6076 1062.8404 1307.2701 1593.5232 1644.3275 2174.7443 3511.7110 3665.6596 7.4196 6.0965 3.8478 1.1117 8.7311 1.2801 7.9137 4.6666 1.9213 4.1675 1.5545 3.1465 12.6819 1.0456 1.1050 0.1670 0.2745 0.4819 0.1858 1.8120 0.2844 2.4716 1.5532 1.2788 4.1963 2.3257 5.0125 35.3388 7.5973 8.7482 11.3177 1.2541 4.5046 74.8101 0.9334 237.4080 50.1994 17.0385 0.3670 158.1878 46.1055 358.8969 14.7160 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4.877089 11.229914 000078077 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7738 -4.0241 0.0004 4.8874 -32.0324 -27.1207 -28.5697 5.3664 -0.0009 -0.0007 -2.7915 2.1202 0.6712 5.3664 -0.0009 -0.0007 -36.5597 -14.7067 0.0003 -2.5398 -6.8165 0.0025 -1.0680 1.5536 0.0021 0.0012 -345.5796 -117.0576 -26.4322 20.2945 0.0022 12.1906 0.0021 0.0089 0.0055 -73.3172 -59.3289 -27.7645 -0.0012 0.0008 -1.3184 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -261.8007 3.284E-9 3.581E-4 0.0435424 0.0484063 C01 [X(C2H2N2O1)] 1.0025923 -1.6408022 -0.0001459 -0.6221248 -0.2367349 -0.0000133 0.0085018 -0.9144418 -0.0000697 0.0000273 -0.0000048 -0.3484735 -0.4844969 0.4358608 -0.0000103 0.3217693 -0.9452728 -0.0000419 0.0000074 -0.0000856 -0.718458 -0.100515 -0.0483968 0.0000844 0.0394222 -0.1673547 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