Gaussian 09 GINC-KIMIK2031 CBGUSER 000108850 EM64L-G09RevD.01 2-Aug-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 74.06020000000001 0 1 AuxInfo=1/0/N:6,5,3,2,4,1/CRV:1.2,2.2,3.2,4.2,5.2,6.1/rA:7N1C2C2C2C2C2H/rB:;s2;s1s2;s3;s5;s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10231.inp" -scrdir="/scratch/" chk=000108850.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 000108850 1 2 3 4 5 6 7 14 12 12 12 12 12 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 2 0 0 0 0 0 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 3 5 6 4 3 4 5 6 7 1.16 1.2002 1.3723 1.3724 1.2 1.0651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 3 2 1 3 5 3 2 1 3 5 2 3 4 5 6 2 3 4 5 6 4 5 2 6 7 4 5 2 6 7 7 1 7 1 1 7 1 7 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9801 179.9794 179.9768 180.0044 193.7397 185.5719 170.7548 195.7639 182.5389 3.00e-01 1.00e-07 1.00e-06 26 100 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= 741 NPrTT= 4045 LenC2= 702 LenP2D= 2899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 1.96D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00564 0.00593 0.02454 0.02455 0.02455 0.02455 0.02523 0.04561 0.04734 0.37857 0.49713 0.50553 0.91816 1.05038 1.19714 RFO step: Lambda=-1.28645831D-05 EMin= 5.64207904D-03 1 0.00058610 0.00157325 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2.27605 2.35425 2.58650 2.57741 2.34439 2.03099 3.13880 3.13913 3.13965 3.14106 3.14310 3.38145 3.23873 2.98023 3.41668 3.18573 -0.00027 0.00048 -0.00063 -0.00036 -0.00043 0.00067 0.00034 0.00029 0.00020 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00016 -0.00002 -0.00004 0.00014 0.00004 0.00007 0.00004 0.00003 0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00060 0.00008 -0.00119 -0.00061 -0.00075 0.00166 0.01253 0.01229 0.00775 0.00076 -0.01276 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00017 -0.00014 -0.00010 0.00007 0.00020 0.00132 0.00128 0.00081 0.00009 -0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 2.27615 2.35442 2.58636 2.57730 2.34446 2.03119 3.14012 3.14041 3.14046 3.14114 3.14189 3.38145 3.23872 2.98023 3.41667 3.18572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000666 0.000327 0.004752 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252091e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 2 3 5 6 4 3 4 5 6 7 1.2044 1.2458 1.3687 1.3639 1.2406 1.0748 -DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0007 A1 A2 A3 A4 A5 A6 A7 A8 A9 3 2 1 3 5 3 2 1 3 2 3 4 5 6 2 3 4 5 4 5 2 6 7 4 5 2 6 7 1 7 1 1 7 1 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.84 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8588 179.8887 179.9692 180.0864 193.7429 185.5653 170.7548 195.7611 1 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,5,3,2,4,1/CRV:1.2,2.2,3.2,4.2,5.2,6.1/rA:7N1C2C2C2C2C2H/rB:;s2;s1s2;s3;s5;s6;/rC:;;;;;;; 0.000000 2.532301 0.000000 3.732500 1.200200 0.000000 1.160000 1.372300 2.572500 0.000000 5.104900 2.572600 1.372400 3.944900 0.000000 6.304900 3.772600 2.572400 5.144900 1.200000 0.000000 7.370000 4.837701 3.637501 6.210000 2.265101 1.065100 0.000000 -9.95634 -0.88055 -0.77866 -0.73366 -0.64516 -0.57626 -0.50315 -0.38365 -0.38365 -0.33845 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-0.00001 -1.18461 0.04481 0.00123 0.79036 0.16941 -0.00538 -0.56886 0.00014 0.00060 0.00028 -0.00005 -0.00010 0.00000 0.00017 0.00028 -0.00055 -0.00024 -0.00001 0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00003 0.00003 -0.00007 0.00144 0.02328 -0.00907 0.06674 0.00003 0.01080 0.14904 0.30011 0.06776 -0.59619 0.05279 0.00149 -0.00123 0.00335 0.21400 0.59872 -0.00315 -0.00200 -0.13390 -0.36116 0.27951 -0.59182 -0.00146 -0.00090 -0.65349 0.78268 -0.00162 -0.04481 -1.18461 0.00083 -0.16941 0.79037 -0.56883 0.00538 -0.00462 0.00334 0.00164 0.00027 -0.00015 -0.00070 0.00088 0.00100 -0.00187 -0.00217 -0.00004 0.00007 -0.00004 -0.00032 0.00005 0.00009 0.00001 -0.00016 -0.00031 -0.00016 -0.00084 0.00004 0.00017 0.02754 0.06131 -0.06760 -0.11326 0.27781 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 -0.15686 -0.12441 -0.11069 0.00016 0.00097 0.04004 -0.11437 0.00002 -0.00006 -0.00017 0.00003 -0.21145 -0.04828 0.00008 -0.00003 -0.01493 0.00008 0.00003 0.10668 -0.00005 0.00017 0.00079 0.00006 -0.07712 0.02294 -0.52275 0.60464 0.12169 -0.09698 -0.12549 -0.51669 1.08998 0.60927 0.03883 0.01941 0.00472 0.02723 -0.01254 -0.00254 0.00003 -0.00206 0.00091 0.00198 0.00441 0.00052 -0.00407 -0.01519 0.02680 -0.02157 0.04035 0.16150 0.00000 -0.00001 -0.00001 0.00001 -0.00852 0.00002 0.00000 0.00007 0.00000 0.00002 0.00009 -0.54936 -0.74662 -0.82882 0.00115 0.00796 0.57308 -1.34869 0.00030 -0.00053 -0.00104 0.00020 -1.20788 -0.05395 -0.00078 0.00088 1.52632 0.00183 -0.00242 2.84752 -0.00111 0.00768 0.00581 -0.00085 0.34751 1.86074 1.35591 -1.89928 -0.32051 0.45311 1.71124 0.47168 -3.00916 -1.58951 -0.10507 -0.09588 -0.04569 -0.09357 0.17544 0.01030 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 55 56 57 58 59 60 61 62 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S 1.16040 0.82958 0.95280 0.76220 1.09235 0.81382 0.81382 0.15106 0.20236 0.20236 1.17430 0.81405 0.74037 0.26239 0.95794 0.83947 0.83947 0.04027 0.16780 0.16780 1.17440 0.81384 0.76075 0.21993 0.97425 0.81591 0.81591 0.04221 0.16257 0.16257 1.17444 0.81386 0.77731 0.21113 0.95855 0.82552 0.82552 0.15702 0.20024 0.20024 1.17438 0.81400 0.75981 0.14108 0.96338 0.83474 0.83474 -0.03856 0.15832 0.15832 1.17456 0.81405 0.75286 0.56930 1.00873 0.77016 0.77016 0.14601 0.20907 0.20907 0.49849 0.20650 4.4896 -0.0004 0.0003 4.4896 -32.8043 -33.1998 -33.1998 -0.0006 -0.0112 0.0000 0.2637 -0.1318 -0.1318 -0.0006 -0.0112 0.0000 98.5958 0.0022 0.0059 -4.3030 -0.0081 -0.0089 -4.3030 0.0007 0.0020 0.0000 -915.9915 -33.8976 -33.8977 -0.0149 -0.1989 0.0051 0.0000 0.0161 0.0000 -180.7863 -180.7863 -11.2992 0.0000 0.0054 0.0017 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,5,3,2,4,1/CRV:1.2,2.2,3.2,4.2,5.2,6.1/rA:7N1C2C2C2C2C2H/rB:;s2;s1s2;s3;s5;s6;/rC:;;;;;;; 0.000000 2.573148 0.000000 3.818960 1.245818 0.000000 1.204433 1.368716 2.614531 0.000000 5.182852 2.609720 1.363905 3.978429 0.000000 6.423443 3.850319 2.604505 5.219024 1.240600 0.000000 7.498194 4.925072 3.679257 6.293777 2.315353 1.074753 0.000000 537270.3172997 1.2927844 1.2927814 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= 60 60 60 60 60 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 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= 4045 LenC2= 702 LenP2D= 2875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 2.10D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 60 60 60 60 60 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -245.330030284863 -245.332793214327 -0.002762929463 -245.354985496156 -0.022192281830 -245.329247413755 0.025738082401 -245.380528513833 -0.051281100078 -245.383245842194 -0.002717328361 -245.383491664306 -0.000245822112 -245.383526059757 -0.000034395451 -245.383535162333 -0.000009102576 -245.383513151173 0.000022011160 -245.383513135537 0.000000015636 -245.383513152749 -0.000000017212 -245.383513157379 -0.000000004630 -245.383513157641 -0.000000000262 -245.383513157747 -0.000000000106 -245.383513157748 -0.000000000001 -245.383513157749 -0.000000000001 -245.383513158 17 2.444591567999e+02 -8.583023709299e+02 2.244549638679e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820665. IVT= 30840 IEndB= 30840 NGot= 939524096 MDV= 937585176 LenX= 937585176 LenY= 937580891 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76633235e+00 -1.74889470e-04 1.08205803e-04 1 2 3 4 5 6 7 7 6 6 6 6 6 1 -0.091529945 0.000008038 -0.000063384 -0.083356258 -0.000008228 -0.000003232 0.087255613 0.000013365 -0.000010670 0.089573471 -0.000003985 0.000071235 -0.079458963 -0.000003595 0.000055472 0.070355461 -0.000007769 -0.000045789 0.007160622 0.000002174 -0.000003634 0.091529945 0.044869043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -245.393390257104 -245.393572090902 -0.000181833798 -245.393526631770 0.000045459132 -245.393588310897 -0.000061679127 -245.393596756152 -0.000008445255 -245.393598679605 -0.000001923453 -245.393597380921 0.000001298683 -245.393596383013 0.000000997908 -245.393597405933 -0.000001022920 -245.393597446335 -0.000000040402 -245.393597446631 -0.000000000296 -245.393597446960 -0.000000000329 -245.393597447080 -0.000000000120 -245.393597447082 -0.000000000002 -245.393597447 14 2.439753409320e+02 -8.525218822351e+02 2.218426528685e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820665. IVT= 30840 IEndB= 30840 NGot= 939524096 MDV= 937585176 LenX= 937585176 LenY= 937580891 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S 1.16051 0.82953 0.96073 0.78776 1.05931 0.80690 0.80690 0.16026 0.21757 0.21757 1.17433 0.81415 0.74328 0.27842 0.94304 0.82934 0.82934 0.02501 0.17864 0.17864 1.17442 0.81394 0.76143 0.24914 0.95980 0.80839 0.80839 0.03023 0.16981 0.16981 1.17449 0.81392 0.78008 0.23867 0.94611 0.81251 0.81251 0.13495 0.20683 0.20683 1.17440 0.81408 0.76039 0.17917 0.95147 0.82665 0.82665 -0.04951 0.16821 0.16821 1.17460 0.81411 0.75800 0.57446 0.99110 0.75874 0.75874 0.13983 0.21641 0.21641 0.49278 0.21161 Mulliken charges: 1 1 2 3 4 5 6 7 N C C C C C H -0.007047 0.005813 0.054632 -0.126896 0.180275 -0.402388 0.295611 0.00000 1.83823759e+00 -5.27345059e-04 2.12511914e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6723 -0.0013 0.0054 4.6723 -32.4005 -33.6534 -33.6534 -0.0007 -0.0422 0.0000 0.8353 -0.4176 -0.4177 -0.0007 -0.0422 0.0000 104.9212 -0.0028 -0.0266 -4.0376 -0.0263 0.0309 -4.0373 -0.0009 -0.0089 0.0000 -937.5861 -34.9763 -34.9790 -0.0556 -0.8874 -0.0169 0.0000 -0.1319 0.0000 -188.5889 -188.5898 -11.6592 0.0001 -0.0440 -0.0056 0 -245.3935974 4.312E-9 4.284E-4 0.6210202,-0.3104918,-0.3105285,-0.0005409,-0.0313385,0.000007 C01 [X(C5H1N1)] 1.8382376 -0.0005273 0.0021251 @ 0.000274138 -0.000034448 0.000077229 -0.001112463 -0.000008533 -0.000033377 0.000844167 0.000025764 -0.000117916 0.000355385 0.000054230 -0.000035181 0.000072799 -0.000070183 0.000067159 -0.001099504 0.000024661 0.000080653 0.000665477 0.000008508 -0.000038567 74.06020000000001 AuxInfo=1/0/N:6,5,3,2,4,1/CRV:1.2,2.2,3.2,4.2,5.2,6.1/rA:7N1C2C2C2C2C2H/rB:;s2;s1s2;s3;s5;s6;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000108850 EM64L-G09RevD.01 2-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C5HN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 74.06020000000001 0 1 AuxInfo=1/0/N:6,5,3,2,4,1/CRV:1.2,2.2,3.2,4.2,5.2,6.1/rA:7N1C2C2C2C2C2H/rB:;s2;s1s2;s3;s5;s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10513.inp" -scrdir="/scratch/" chk=000108850-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 000108850 1 2 3 4 5 6 7 14 12 12 12 12 12 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 2 0 0 0 0 0 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| 0.001111 0.000428 0.010483 0.003913 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.402617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 141.3102924062 62 148 62 19 19 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 74.06020000000001 AuxInfo=1/0/N:6,5,3,2,4,1/CRV:1.2,2.2,3.2,4.2,5.2,6.1/rA:7N1C2C2C2C2C2H/rB:;s2;s1s2;s3;s5;s6;/rC:;;;;;;; 0.000000 2.573148 0.000000 3.818960 1.245818 0.000000 1.204433 1.368716 2.614531 0.000000 5.182851 2.609720 1.363904 3.978428 0.000000 6.423443 3.850319 2.604504 5.219024 1.240601 0.000000 7.498194 4.925072 3.679257 6.293777 2.315353 1.074753 0.000000 C5HN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,5,3,2,4,1/CRV:1.2,2.2,3.2,4.2,5.2,6.1/rA:7N1C2C2C2C2C2H/rB:;s2;s1s2;s3;s5;s6;/rC:;;;;;;; 537230.9786836 1.2927845 1.2927815 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= 4045 LenC2= 702 LenP2D= 2875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 2.10D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 60 60 60 60 60 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -245.351760196202 -245.348497076611 0.003263119591 -245.364882873605 -0.016385796994 -245.344908290198 0.019974583407 -245.383945445451 -0.039037155252 -245.393028565491 -0.009083120040 -245.393423745278 -0.000395179787 -245.393589516528 -0.000165771250 -245.393598764893 -0.000009248365 -245.393597441506 0.000001323387 -245.393597428035 0.000000013471 -245.393597441974 -0.000000013939 -245.393597447396 -0.000000005422 -245.393597447516 -0.000000000120 -245.393597447933 -0.000000000417 -245.393597447936 -0.000000000003 -245.393597447936 0.000000000000 -245.393597448 17 2.439753397651e+02 -8.525218827848e+02 2.218426531655e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2820765. IVT= 30940 IEndB= 30940 NGot= 939524096 MDV= 937585076 LenX= 937585076 LenY= 937580791 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= 1953 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= 939523960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2790499. 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= 1953 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= 3.40D-15 4.17D-09 XBig12= 9.61D+02 2.03D+01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.40D-15 4.17D-09 XBig12= 5.08D+02 6.20D+00. 21 vectors produced by pass 2 Test12= 3.40D-15 4.17D-09 XBig12= 7.45D+00 1.03D+00. 21 vectors produced by pass 3 Test12= 3.40D-15 4.17D-09 XBig12= 4.49D-03 1.76D-02. 15 vectors produced by pass 4 Test12= 3.40D-15 4.17D-09 XBig12= 2.83D-06 5.81D-04. 8 vectors produced by pass 5 Test12= 3.40D-15 4.17D-09 XBig12= 3.68D-10 3.80D-06. 1 vectors produced by pass 6 Test12= 3.40D-15 4.17D-09 XBig12= 1.55D-13 7.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 108 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.171 -0.036 20.383 -0.015 0.000 20.382 553.368 -0.082 25.610 -0.073 0.000 25.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT52.600S Wed Aug 2 19:25:34 2017 -14.04940 -9.98994 -9.98770 -9.98440 -9.97595 -9.96733 -0.86358 -0.77477 -0.72801 -0.64934 -0.57710 -0.50413 -0.37759 -0.37759 -0.33373 -0.33373 -0.33139 -0.26151 -0.26151 -0.12420 -0.12420 -0.00264 -0.00264 0.05765 0.08824 0.11516 0.12161 0.12165 0.15649 0.18487 0.22736 0.22736 0.27237 0.27237 0.28046 0.30670 0.33605 0.33606 0.39739 0.43468 0.43468 0.47294 0.54796 0.54796 0.63283 0.66028 0.66029 0.68282 0.78261 0.92072 0.93126 1.02101 1.05103 1.16490 1.27125 1.35160 22.15423 22.48161 22.60107 22.70932 22.76876 31.46024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 N C C C C C H -0.007048 0.005813 0.054632 -0.126896 0.180276 -0.402388 0.295611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N C C C C C -0.007048 0.005813 0.054632 -0.126896 0.180276 -0.106777 0.00000 -1.83823951e+00 -1.59156988e-03 5.09544429e-04 1.60170843e+02 -3.55857755e-02 2.03827111e+01 -1.45852456e-02 6.87036628e-06 2.03820995e+01 0.0007 0.0007 0.0010 4.9643 4.9696 118.1439 118.1455 273.2560 273.2565 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 118.1429 271.1032 273.2560 487.9623 488.4524 537.9758 538.6257 613.5401 642.7006 643.4791 1187.0404 2029.7693 2171.5390 2268.6431 3431.1424 6.9944 7.0180 7.5549 10.4758 10.7445 11.9693 12.0559 9.7554 1.2062 1.2304 10.1330 8.3154 9.1195 11.4770 1.1511 0.0575 0.3039 0.3324 1.4696 1.5104 2.0410 2.0608 2.1636 0.2936 0.3002 8.4124 20.1849 25.3370 34.8026 7.9841 0.0363 4.5593 4.6832 0.0004 0.0005 0.7244 0.7110 0.0080 62.9291 63.5000 1.0452 2.9957 7.4857 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