Gaussian 09 GINC-KIMIK2076 CBGUSER 000238487 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,11.1,12.1/rA:24N1N1CCCCCCCCC2C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26342.inp" -scrdir="/scratch/" chk=000238487.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 5 7 8 13 6 9 10 14 6 11 15 12 16 9 17 18 10 19 20 21 22 23 24 1.155 1.155 1.5588 1.5432 1.5426 1.1126 1.5588 1.5426 1.5432 1.1126 1.5609 1.4606 1.1253 1.4606 1.1253 1.5406 1.1056 1.1046 1.5406 1.1057 1.1051 1.1057 1.1051 1.1056 1.1046 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|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|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 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 12 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 7 7 21 4 4 4 8 8 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 13 8 13 13 9 10 14 10 14 14 6 11 15 11 15 15 5 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 107.8483 109.9119 109.4123 109.4716 110.1633 110.0019 109.9119 107.8484 109.4123 109.4716 110.0019 110.1633 109.2543 110.8861 108.239 110.7201 109.6794 108.0135 109.2544 110.8862 108.239 110.7201 109.6793 108.0135 109.901 109.5961 110.5641 110.3488 110.5594 105.7996 110.069 110.2241 109.7694 110.5376 110.3856 105.7752 110.069 110.2241 109.7694 110.5376 110.3856 105.7752 109.901 109.596 110.5641 110.3488 110.5594 105.7996 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|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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 1 2 1 2 11 12 11 12 5 6 5 6 19 21 19 21 -1 -1 -2 -2 179.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9621 180.3225 180.323 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 7 7 7 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 3 3 3 11 11 11 15 15 15 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 11 15 6 11 15 6 11 15 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 5 12 16 5 12 16 5 12 16 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 4 12 16 4 12 16 4 12 16 4 21 22 4 21 22 4 21 22 4 23 24 4 23 24 4 23 24 65.0544 -172.6416 -54.3313 -54.2269 68.0771 -173.6126 -175.1159 -52.8119 65.4984 -58.46 -179.8885 63.8644 61.1007 -60.3278 -176.5748 -177.8139 60.7576 -55.4895 61.4861 -60.6974 -176.8193 -56.7973 -178.9808 64.8973 -177.9804 59.8361 -56.2859 -54.2269 68.0771 -173.6126 65.0544 -172.6416 -54.3313 -175.1159 -52.8118 65.4984 61.4862 -60.6974 -176.8193 -56.7972 -178.9808 64.8973 -177.9803 59.8361 -56.2859 -58.46 -179.8885 63.8645 61.1007 -60.3279 -176.5749 -177.8139 60.7575 -55.4895 -7.8994 -130.3031 110.5913 -130.303 107.2933 -11.8123 110.5913 -11.8124 -130.918 -3.6592 118.3386 -124.9863 117.3177 -120.6845 -4.0094 -125.9864 -3.9886 112.6864 -3.6591 117.3177 -125.9864 118.3386 -120.6845 -3.9886 -124.9863 -4.0094 112.6865 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|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|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|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|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|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|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|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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4509 LenP2D= 16428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.75D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00512 0.00522 0.01289 0.01838 0.01963 0.02387 0.03019 0.03088 0.03847 0.04154 0.04358 0.04380 0.04664 0.04739 0.04752 0.04985 0.05022 0.05303 0.05415 0.06698 0.06937 0.07161 0.07387 0.07744 0.07780 0.07816 0.07823 0.07929 0.08181 0.08389 0.08610 0.08654 0.09383 0.09449 0.10954 0.11470 0.12630 0.15945 0.18323 0.18830 0.23734 0.24957 0.25723 0.26157 0.26491 0.26592 0.28301 0.29597 0.30851 0.31032 0.31463 0.32326 0.32686 0.33065 0.33066 0.33075 0.33100 0.33122 0.33127 0.33179 0.34404 0.36635 0.36895 1.13461 1.31124 RFO step: Lambda=-9.09625451D-08. 1 2 3 0.00162352 0.00000128 0.00000000 0.00000653 0.00000647 0.00000647 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.25541 2.25541 2.96128 2.93030 2.92828 2.08906 2.96133 2.92829 2.93027 2.08906 3.01177 2.78329 2.09239 2.78328 2.09239 2.95981 2.08936 2.09041 2.95992 2.08994 2.08829 2.08995 2.08829 2.08936 2.09041 1.88357 1.91789 1.89571 1.92005 1.92364 1.92244 1.91783 1.88352 1.89574 1.92009 1.92245 1.92365 1.89985 1.95584 1.88609 1.94088 1.90264 1.87706 1.89985 1.95579 1.88605 1.94098 1.90263 1.87705 1.91788 1.89520 1.92114 1.93302 1.93332 1.86226 1.91309 1.91576 1.90125 1.93886 1.93344 1.86053 1.91313 1.91576 1.90127 1.93882 1.93346 1.86049 1.91790 1.89523 1.92110 1.93297 1.93333 1.86229 3.12597 3.12493 3.14507 3.14488 1.15507 -2.97402 -0.90897 -0.93866 1.21543 -3.00270 -3.04274 -0.88865 1.17641 -1.00184 -3.11856 1.13192 1.09053 -1.02619 -3.05889 -3.06944 1.09703 -0.93568 1.10619 -1.02783 -3.05892 -0.96522 -3.09925 1.15285 -3.08915 1.06001 -0.97107 -0.93864 1.21555 -3.00265 1.15509 -2.97390 -0.90891 -3.04272 -0.88852 1.17646 1.10627 -1.02773 -3.05878 -0.96509 -3.09908 1.15305 -3.08906 1.06013 -0.97093 -1.00193 -3.11861 1.13183 1.09038 -1.02631 -3.05904 -3.06954 1.09696 -0.93578 -0.16740 -2.33041 1.88613 -2.33040 1.78978 -0.27687 1.88618 -0.27683 -2.34347 -0.10409 2.01610 -2.20273 1.98979 -2.17321 -0.10885 -2.23061 -0.11042 1.95394 -0.10396 1.98993 -2.23045 2.01623 -2.17307 -0.11026 -2.20253 -0.10864 1.95417 0.00010 0.00010 0.00004 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00010 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00015 0.00015 0.00016 -0.00001 0.00000 0.00003 0.00016 0.00000 -0.00001 0.00003 -0.00033 0.00012 0.00001 0.00012 0.00001 -0.00007 -0.00001 -0.00001 -0.00007 -0.00005 0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00015 0.00001 0.00004 0.00003 0.00002 0.00004 -0.00015 0.00001 0.00003 0.00004 0.00012 -0.00028 -0.00003 0.00019 0.00019 -0.00019 0.00012 -0.00028 -0.00003 0.00018 0.00019 -0.00017 0.00006 -0.00001 -0.00012 0.00002 -0.00003 0.00007 0.00003 0.00001 -0.00024 0.00001 0.00006 0.00013 0.00003 0.00001 -0.00024 0.00001 0.00006 0.00013 0.00006 -0.00002 -0.00011 0.00002 -0.00002 0.00007 -0.00028 0.00068 -0.00011 0.00031 -0.00134 -0.00120 -0.00162 -0.00140 -0.00126 -0.00167 -0.00135 -0.00121 -0.00162 -0.00135 -0.00140 -0.00142 -0.00130 -0.00135 -0.00136 -0.00122 -0.00127 -0.00129 -0.00130 -0.00134 -0.00136 -0.00137 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-0.00002 -0.00002 0.00007 0.00003 -0.00006 0.00000 -0.00001 -0.00002 0.00007 0.00001 -0.00009 0.00002 -0.00003 0.00003 0.00007 -0.00034 -0.00002 0.00059 -0.00033 0.00014 0.00018 0.00004 0.00023 0.00026 0.00012 0.00015 0.00019 0.00004 0.00020 0.00028 0.00025 0.00007 0.00016 0.00012 0.00023 0.00032 0.00028 0.00006 0.00010 0.00005 0.00018 0.00022 0.00017 0.00006 0.00010 0.00005 0.00023 0.00027 0.00012 0.00014 0.00018 0.00004 0.00015 0.00019 0.00004 0.00006 0.00010 0.00005 0.00018 0.00021 0.00017 0.00006 0.00009 0.00005 0.00019 0.00029 0.00025 0.00008 0.00017 0.00013 0.00023 0.00032 0.00028 -0.00027 -0.00020 -0.00025 -0.00020 -0.00013 -0.00018 -0.00025 -0.00017 -0.00022 -0.00024 -0.00030 -0.00024 -0.00036 -0.00042 -0.00036 -0.00028 -0.00034 -0.00028 -0.00024 -0.00037 -0.00029 -0.00030 -0.00043 -0.00035 -0.00025 -0.00037 -0.00030 0.00009 0.00009 0.00020 -0.00007 0.00003 0.00003 0.00019 0.00003 -0.00006 0.00003 -0.00056 0.00011 0.00004 0.00012 0.00004 -0.00006 -0.00002 -0.00004 -0.00006 -0.00007 0.00000 -0.00007 0.00000 -0.00002 -0.00004 -0.00001 -0.00005 -0.00017 0.00001 0.00008 0.00013 -0.00004 -0.00001 -0.00017 0.00001 0.00013 0.00008 0.00020 -0.00040 -0.00008 0.00024 0.00027 -0.00022 0.00019 -0.00042 -0.00007 0.00024 0.00027 -0.00021 0.00010 -0.00011 -0.00011 -0.00002 -0.00001 0.00014 0.00009 -0.00006 -0.00025 -0.00001 0.00003 0.00020 0.00009 -0.00006 -0.00025 -0.00001 0.00003 0.00020 0.00010 -0.00012 -0.00010 -0.00002 0.00000 0.00014 -0.00061 0.00066 0.00048 -0.00003 -0.00120 -0.00102 -0.00158 -0.00118 -0.00100 -0.00156 -0.00120 -0.00102 -0.00158 -0.00116 -0.00113 -0.00117 -0.00122 -0.00119 -0.00123 -0.00099 -0.00096 -0.00101 -0.00123 -0.00124 -0.00130 -0.00120 -0.00120 -0.00127 -0.00139 -0.00140 -0.00146 -0.00117 -0.00101 -0.00156 -0.00120 -0.00103 -0.00158 -0.00120 -0.00104 -0.00159 -0.00123 -0.00124 -0.00130 -0.00120 -0.00121 -0.00127 -0.00139 -0.00140 -0.00146 -0.00116 -0.00112 -0.00117 -0.00122 -0.00118 -0.00122 -0.00099 -0.00096 -0.00100 0.00200 0.00223 0.00217 0.00221 0.00244 0.00238 0.00217 0.00240 0.00234 0.00203 0.00201 0.00226 0.00194 0.00192 0.00218 0.00210 0.00208 0.00234 0.00202 0.00193 0.00209 0.00200 0.00190 0.00206 0.00225 0.00216 0.00232 2.25550 2.25550 2.96148 2.93023 2.92831 2.08909 2.96152 2.92832 2.93021 2.08909 3.01121 2.78341 2.09243 2.78339 2.09243 2.95976 2.08934 2.09038 2.95986 2.08987 2.08829 2.08987 2.08829 2.08934 2.09037 1.88356 1.91784 1.89554 1.92006 1.92372 1.92257 1.91779 1.88351 1.89557 1.92010 1.92258 1.92373 1.90005 1.95544 1.88601 1.94112 1.90291 1.87684 1.90004 1.95538 1.88598 1.94122 1.90290 1.87684 1.91798 1.89509 1.92103 1.93300 1.93331 1.86240 1.91317 1.91570 1.90101 1.93886 1.93347 1.86072 1.91322 1.91570 1.90102 1.93881 1.93349 1.86069 1.91800 1.89511 1.92100 1.93295 1.93333 1.86243 3.12536 3.12559 3.14555 3.14486 1.15388 -2.97504 -0.91055 -0.93984 1.21443 -3.00426 -3.04393 -0.88967 1.17483 -1.00300 -3.11969 1.13075 1.08932 -1.02737 -3.06012 -3.07043 1.09607 -0.93668 1.10496 -1.02907 -3.06021 -0.96642 -3.10045 1.15159 -3.09054 1.05861 -0.97254 -0.93982 1.21454 -3.00421 1.15389 -2.97493 -0.91049 -3.04392 -0.88956 1.17488 1.10503 -1.02897 -3.06008 -0.96628 -3.10029 1.15178 -3.09046 1.05872 -0.97239 -1.00309 -3.11974 1.13067 1.08916 -1.02748 -3.06026 -3.07053 1.09600 -0.93678 -0.16540 -2.32818 1.88830 -2.32819 1.79221 -0.27449 1.88835 -0.27443 -2.34113 -0.10207 2.01810 -2.20046 1.99173 -2.17129 -0.10667 -2.22851 -0.10834 1.95628 -0.10193 1.99186 -2.22836 2.01823 -2.17116 -0.10820 -2.20028 -0.10648 1.95648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.005761 0.001623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.518076e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 5 7 8 13 6 9 10 14 6 11 15 12 16 9 17 18 10 19 20 21 22 23 24 1.1935 1.1935 1.567 1.5506 1.5496 1.1055 1.5671 1.5496 1.5506 1.1055 1.5938 1.4729 1.1072 1.4728 1.1072 1.5663 1.1056 1.1062 1.5663 1.1059 1.1051 1.106 1.1051 1.1056 1.1062 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 12 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 7 7 21 4 4 4 8 8 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 13 8 13 13 9 10 14 10 14 14 6 11 15 11 15 15 5 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 107.9204 109.8868 108.6162 110.0107 110.2163 110.1476 109.8838 107.9178 108.6178 110.0133 110.1484 110.2168 108.8535 112.0612 108.0652 111.204 109.0131 107.5479 108.8533 112.0587 108.0628 111.2101 109.0126 107.5471 109.8863 108.587 110.0733 110.7541 110.7711 106.6995 109.6118 109.765 108.9339 111.0888 110.7779 106.6003 109.6144 109.7651 108.9348 111.086 110.779 106.5982 109.8875 108.5884 110.071 110.7512 110.7718 106.7014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 1 2 1 11 12 11 5 6 5 19 21 19 -1 -1 -2 179.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0455 180.1993 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 7 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 3 3 3 11 11 11 15 15 15 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 11 15 6 11 15 6 11 15 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 5 12 16 5 12 16 5 12 16 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 4 12 16 4 12 16 4 12 16 4 21 22 4 21 22 4 21 22 4 23 24 4 23 24 4 23 66.1807 -170.399 -52.08 -53.7815 69.6388 -172.0422 -174.3359 -50.9156 67.4034 -57.4011 -178.6803 64.8544 62.483 -58.7962 -175.2615 -175.8658 62.855 -53.6103 63.3803 -58.8904 -175.263 -55.303 -177.5737 66.0537 -176.9951 60.7342 -55.6384 -53.7803 69.6459 -172.039 66.1818 -170.3919 -52.0768 -174.3349 -50.9087 67.4065 63.3845 -58.8845 -175.2552 -55.2954 -177.5644 66.0649 -176.9903 60.7407 -55.63 -57.4063 -178.6835 64.8493 62.4742 -58.803 -175.2702 -175.8716 62.8512 -53.616 -9.5916 -133.5229 108.0671 -133.5221 102.5466 -15.8634 108.0703 -15.861 -134.271 -5.9641 115.5138 -126.2071 114.0063 -124.5158 -6.2367 -127.8046 -6.3267 111.9524 -5.9563 114.0148 -127.7951 115.5215 -124.5075 -6.3173 -126.1958 -6.2247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,11.1,12.1/rA:24N1N1CCCCCCCCC2C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.218249 0.000000 3.487937 4.672010 0.000000 4.671997 3.487949 2.596935 0.000000 2.615560 3.490708 1.558798 2.543845 0.000000 3.490706 2.615559 2.543845 1.558797 1.560943 0.000000 4.901326 4.542635 1.543222 2.526683 2.507189 2.998046 0.000000 3.810955 5.436762 1.542569 2.524624 2.539140 2.920713 2.519544 0.000000 5.436754 3.810981 2.524624 1.542569 2.920713 2.539139 1.540641 2.973766 0.000000 4.542610 4.901333 2.526683 1.543223 2.998047 2.507188 2.930992 1.540640 2.519545 0.000000 1.155010 4.345335 2.487255 3.653707 1.460559 2.486567 3.809352 3.045175 4.310836 3.714620 0.000000 4.345344 1.155010 3.653707 2.487255 2.486566 1.460559 3.714620 4.310837 3.045174 3.809353 3.401919 0.000000 3.483295 5.485708 1.112599 3.709530 2.195580 3.510560 2.191596 2.188947 3.495894 3.496061 2.689098 4.532373 0.000000 5.485696 3.483305 3.709529 1.112598 3.510559 2.195579 3.496061 3.495893 2.188946 2.191596 4.532372 2.689098 4.822125 0.000000 3.150117 3.204669 2.189568 3.225978 1.125315 2.210416 2.674440 3.501802 3.199168 3.965640 2.101452 2.488047 2.552485 4.114161 0.000000 3.204660 3.150102 3.225979 2.189569 2.210416 1.125316 3.965641 3.199169 3.501802 2.674441 2.488047 2.101452 4.114163 2.552485 3.015505 0.000000 5.661412 5.602748 2.179038 3.252143 3.478179 3.986265 1.105555 2.756156 2.186411 3.289495 4.643886 4.780424 2.528121 4.147389 3.701925 4.871700 0.000000 5.172291 4.442084 2.190709 3.312287 2.778937 3.456775 1.104599 3.488212 2.188373 3.961237 4.083253 3.820473 2.508871 4.211011 2.474011 4.513771 1.762779 0.000000 3.181608 5.865414 2.186596 3.259643 2.786818 3.276973 3.487345 1.105660 3.968495 2.188894 2.719843 4.718229 2.528643 4.155482 3.831848 3.225559 3.774650 4.344106 0.000000 4.704245 6.385565 2.180371 3.302937 3.501764 3.952671 2.797015 1.105123 3.420856 2.186555 4.011693 5.289538 2.498697 4.205587 4.343290 4.282442 2.576035 3.785714 1.762996 0.000000 5.865413 3.181642 3.259642 2.186596 3.276972 2.786816 2.188895 3.968495 1.105660 3.487346 4.718228 2.719842 4.155483 2.528642 3.225558 3.831848 2.931159 2.317562 4.895514 4.485357 0.000000 6.385553 4.704273 3.302937 2.180371 3.952671 3.501762 2.186555 3.420856 1.105123 2.797015 5.289538 4.011692 4.205587 2.498696 4.282440 4.343290 2.311172 2.884705 4.485357 3.582030 1.762996 0.000000 5.602721 5.661423 3.252143 2.179038 3.986265 3.478179 3.289495 2.186410 2.756157 1.105555 4.780424 4.643886 4.147390 2.528120 4.871699 3.701926 3.331886 4.372391 2.931158 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2.934016 2.551218 1.566266 3.023091 0.000000 4.680141 4.970097 2.546344 1.550635 3.033740 2.520976 2.939951 1.566321 2.539758 0.000000 1.193511 4.377780 2.521646 3.717709 1.472854 2.531285 3.841610 3.100153 4.352439 3.809015 0.000000 4.377502 1.193511 3.717760 2.521623 2.531371 1.472847 3.809123 4.352503 3.100148 3.841545 3.414976 0.000000 3.523552 5.580540 1.105482 3.723746 2.187176 3.527919 2.193477 2.191657 3.517353 3.513510 2.697049 4.586006 0.000000 5.580817 3.523149 3.723748 1.105483 3.527945 2.187217 3.513499 3.517415 2.191673 2.193473 4.585955 2.696994 4.829151 0.000000 3.185438 3.284683 2.181221 3.211561 1.107246 2.217176 2.660125 3.494449 3.164229 3.964474 2.092530 2.530364 2.545719 4.091082 0.000000 3.284809 3.185810 3.211515 2.181210 2.217170 1.107246 3.964470 3.164242 3.494415 2.660021 2.530229 2.092514 4.091032 2.545750 3.013609 0.000000 5.722324 5.739852 2.172533 3.251029 3.483533 4.004922 1.105643 2.749229 2.214259 3.263154 4.669715 4.867114 2.530611 4.147443 3.692985 4.845698 0.000000 5.217724 4.617015 2.192181 3.345954 2.793962 3.511699 1.106199 3.502754 2.214893 3.978214 4.096708 3.948523 2.494729 4.245610 2.472552 4.534472 1.774548 0.000000 3.255326 5.900283 2.187092 3.270523 2.775760 3.260477 3.501355 1.105949 4.002097 2.218800 2.756749 4.714446 2.532634 4.159741 3.810738 3.161904 3.772299 4.349265 0.000000 4.774501 6.484499 2.175696 3.339533 3.506235 3.971015 2.815468 1.105075 3.487311 2.214185 4.050919 5.344245 2.486825 4.244125 4.329188 4.250891 2.569887 3.790886 1.772748 0.000000 5.900122 3.254279 3.270394 2.187102 3.260323 2.775678 2.218719 4.002062 1.105953 3.501379 4.714285 2.756693 4.159582 2.532699 3.161765 3.810673 2.982165 2.359208 4.904625 4.542061 0.000000 6.484827 4.773560 3.339572 2.175716 3.971009 3.506232 2.214153 3.487428 1.105077 2.815626 5.344241 4.050853 4.244161 2.486807 4.250896 4.329185 2.352791 2.908886 4.542200 3.680548 1.772730 0.000000 5.740488 5.721936 3.251059 2.172540 4.004921 3.483525 3.263198 2.214269 2.749351 1.105641 4.867024 4.669679 4.147487 2.530602 4.845752 3.692885 3.267598 4.350988 2.982159 2.352762 3.772440 2.570160 0.000000 4.617575 5.217563 3.345901 2.192140 3.511581 2.793836 3.978186 2.214949 3.502766 1.106198 3.948282 4.096523 4.245571 2.494723 4.534374 2.472335 4.350934 4.972032 2.359315 2.909000 4.349254 3.791046 1.774568 0.000000 1.0624837 1.0532197 0.6894077 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= 144 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4505 LenP2D= 16366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.03D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 144 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.838374083684 -496.837140028625 0.001234055059 -496.977394940068 -0.140254911443 -496.990643809404 -0.013248869336 -497.040041131446 -0.049397322042 -497.040515546180 -0.000474414734 -497.040532709958 -0.000017163778 -497.040534841252 -0.000002131294 -497.040275353154 0.000259488098 -497.040276011372 -0.000000658219 -497.040275936826 0.000000074547 -497.040276025899 -0.000000089074 -497.040276027773 -0.000000001874 -497.040276028156 -0.000000000383 -497.040276028235 -0.000000000079 -497.040276028230 0.000000000005 -497.040276028 16 4.948332500292e+02 -2.525618928114e+03 8.478430366792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.22734567e-03 2.08202559e+00 1.18399508e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.067915908 -0.047743666 0.025710632 0.068246602 -0.047269492 -0.025716380 -0.005580237 0.004282446 -0.007121860 0.005556741 0.004327952 0.007135774 -0.003944652 -0.001943340 -0.015504204 0.003950211 -0.001919075 0.015496342 -0.005376806 0.003512351 -0.009235855 -0.012046607 0.001347980 -0.001521831 0.012016918 0.001422674 0.001506756 0.005364234 0.003537187 0.009247038 0.061261048 0.040742693 -0.025889700 -0.061541651 0.040316843 0.025896832 0.003531302 -0.001185440 0.002828134 -0.003521044 -0.001208857 -0.002826656 -0.004342168 0.004091072 0.008894479 0.004316689 0.004122223 -0.008892775 -0.002238748 -0.000312759 0.000450247 -0.000973210 -0.001518075 -0.001086475 -0.000767379 -0.000941461 -0.001270412 -0.000134937 -0.000455654 -0.002392819 0.000768866 -0.000938962 0.001266696 0.000141104 -0.000454539 0.002392100 0.002242739 -0.000298281 -0.000451855 0.000986894 -0.001513819 0.001085792 0.068246602 0.020019055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.048851308099 -497.048872408694 -0.000021100594 -497.048872268652 0.000000140041 -497.048872538316 -0.000000269664 -497.048872711963 -0.000000173647 -497.048872716442 -0.000000004478 -497.048872716447 -0.000000000006 -497.048872716479 -0.000000000032 -497.048872716496 -0.000000000017 -497.048872716 9 4.943342678622e+02 -2.510066798587e+03 8.403749779841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -14.024681 -14.024679 -9.971417 -9.971362 -9.957084 -9.957079 -9.936198 -9.936177 -9.915643 -9.915633 -9.913434 -9.913426 -0.852554 -0.845836 -0.813916 -0.729452 -0.725040 -0.690445 -0.628541 -0.572762 -0.571102 -0.505995 -0.503168 -0.475312 -0.457414 -0.424629 -0.400468 -0.395568 -0.381043 -0.372595 -0.363853 -0.355961 -0.346768 -0.321890 -0.317538 -0.314953 -0.307952 -0.303294 -0.302673 -0.297897 -0.279997 -0.276843 -0.276589 -0.035071 -0.035024 -0.016399 -0.012765 0.043580 0.067211 0.081153 0.083427 0.090235 0.097643 0.103103 0.106801 0.111368 0.119142 0.133680 0.146369 0.151061 0.159057 0.171444 0.179014 0.181133 0.197573 0.201790 0.224882 0.228527 0.246987 0.257539 0.262894 0.267356 0.271888 0.281740 0.294369 0.296805 0.312761 0.316039 0.337623 0.351094 0.358517 0.365981 0.391814 0.401180 0.406750 0.419786 0.423566 0.437704 0.450007 0.453522 0.469160 0.470753 0.489449 0.494500 0.509714 0.519452 0.530778 0.530841 0.576130 0.592217 0.641237 0.645052 0.658583 0.671915 0.682121 0.737821 0.796703 0.796904 0.844813 0.888352 0.919105 0.929071 0.980323 0.986771 0.986928 1.042281 1.043504 1.064387 1.065888 1.087397 1.118043 1.135375 1.188394 1.203648 1.224398 1.244583 1.312225 1.323074 1.369865 1.424809 1.441003 1.638852 22.379463 22.507679 22.523601 22.601502 22.618495 22.624156 22.639891 22.656402 22.663388 22.696196 31.476655 31.482145 22.047831 22.047848 15.957990 15.957051 15.947683 15.948250 15.957329 15.959668 15.957324 15.958383 15.957441 15.957886 2.033171 2.232634 1.484733 1.467865 1.466743 1.381823 1.566930 1.368795 1.376278 1.228667 1.114472 1.285252 0.940807 1.333593 1.101291 1.152344 1.147087 1.193948 1.166503 1.178848 1.255783 1.412598 1.411500 1.844762 1.751834 1.390244 1.540936 1.437046 1.424739 1.444009 1.377215 1.840755 1.664534 1.787222 1.853082 1.310690 1.393743 1.102355 1.147121 1.186806 1.156878 1.090044 1.327122 1.121722 1.340305 1.379599 1.336735 1.512007 1.364918 1.527425 1.666526 1.573848 1.313118 1.382039 1.417032 1.506925 1.421163 1.471257 1.869979 1.271448 1.530062 1.628477 1.524096 1.480489 1.791189 1.234493 1.381502 1.439136 1.653751 2.061103 2.087210 1.640074 2.461449 1.931875 2.770578 2.043743 2.175214 1.612333 1.523864 1.696938 1.726482 1.631973 1.955331 1.809288 1.402428 1.952396 2.145618 1.698339 1.936403 1.840938 2.131561 1.868440 1.923417 1.948336 3.468542 3.330942 2.991686 3.077997 3.354372 3.609587 3.012149 3.120774 3.095915 2.780557 3.108271 3.204239 3.153934 2.665998 2.766027 2.593538 2.744573 2.829317 2.879435 2.905168 3.253552 3.840329 3.606070 2.867092 3.073703 3.236853 57.424041 57.414295 57.419275 57.402974 57.388325 57.411763 57.385090 57.394354 57.391353 57.376337 80.060829 80.059586 4.943342678622D+02 PT1509.100S 2018-01-11T11:50:14.000+01:00 Mulliken charges: 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 N N C C C C C C C C C C H H H H H H H H H H H H 0.028007 0.028011 -0.130756 -0.130753 -0.141376 -0.141387 -0.483056 -0.491159 -0.491161 -0.483050 -0.241849 -0.241846 0.242687 0.242690 0.282069 0.282068 0.226504 0.231438 0.255156 0.222337 0.255156 0.222338 0.226498 0.231434 0.00000 -9.95708 -9.93620 -9.93618 -9.91564 -9.91563 -9.91343 -9.91343 -0.85255 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.16045 0.82961 0.95417 0.75422 0.96675 0.90216 0.83730 0.18522 0.19588 0.21564 1.16045 0.82961 0.95417 0.75421 0.96832 0.90056 0.83733 0.18477 0.19634 0.21564 1.17436 0.81407 0.72399 0.60223 0.89746 0.81471 0.88947 0.11243 0.02421 0.08143 1.17436 0.81407 0.72399 0.60224 0.89768 0.81448 0.88946 0.11265 0.02400 0.08144 1.17432 0.81401 0.72738 0.61387 0.84345 0.88456 0.90343 0.04190 0.03576 0.09516 1.17432 0.81401 0.72738 0.61387 0.84290 0.88511 0.90344 0.04162 0.03598 0.09510 1.17430 0.81422 0.72161 0.63710 0.85089 0.91153 0.89290 0.07787 0.21937 0.17111 1.17428 0.81422 0.72072 0.63993 0.88560 0.91790 0.85627 0.17077 0.21202 0.08825 1.17428 0.81422 0.72072 0.63991 0.88571 0.91780 0.85628 0.17116 0.21165 0.08826 1.17430 0.81422 0.72161 0.63710 0.85056 0.91186 0.89289 0.07719 0.22006 0.17108 1.17465 0.81365 0.78716 0.34196 0.88110 0.83944 0.78809 0.16270 0.20525 0.23110 1.17465 0.81365 0.78716 0.34199 0.88223 0.83828 0.78812 0.16193 0.20602 0.23106 0.51607 0.24201 0.51607 0.24200 0.50764 0.20948 0.50764 0.20952 0.51492 0.26140 0.51539 0.25752 0.51474 0.23355 0.51512 0.26663 0.51474 0.23354 0.51512 0.26662 0.51492 0.26141 0.51539 0.25753 Mulliken charges: 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.001391 -0.001408 -0.134357 -0.134375 -0.133856 -0.133737 -0.470883 -0.479969 -0.479994 -0.470865 -0.225096 -0.225087 0.241922 0.241932 0.282882 0.282834 0.223678 0.227090 0.251704 0.218253 0.251713 0.218257 0.223673 0.227080 0.00000 -7.75860024e-03 2.18595389e+00 2.98984786e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0197 5.5561 0.0008 5.5562 -89.2962 -80.2613 -66.8999 -0.0332 2.9423 0.0085 -10.4771 -1.4421 11.9192 -0.0332 2.9423 0.0085 -0.4882 19.9336 0.0020 0.2627 45.9783 0.0360 0.0271 -8.0185 -0.0215 -3.7557 -1227.1374 -1101.1064 -387.7420 0.5784 22.2450 -1.1045 0.1232 3.2152 -0.0161 -466.6447 -237.7575 -242.3007 -0.0534 14.8526 0.0143 0 -497.0488727 3.344E-9 4.507E-5 -7.7894531,-1.072183,8.8616361,-0.0246882,2.1875284,0.0063112 C01 [X(C10H12N2)] -0.0077586 2.1859539 0.000299 @ -0.000082576 -0.000042151 0.000032697 0.000074634 -0.000069116 -0.000009647 -0.000033569 0.000071682 -0.000033742 0.000042242 0.000069399 0.000033324 0.000152711 -0.000001206 0.000131996 -0.000165267 -0.000028083 -0.000103277 0.000017121 -0.000005291 -0.000010577 -0.000015694 0.000001560 0.000053011 0.000017614 0.000000476 -0.000053917 -0.000018971 -0.000008407 0.000010794 0.000052911 0.000033071 -0.000053734 -0.000035762 0.000086019 0.000000079 -0.000009352 -0.000019229 -0.000011862 0.000009582 -0.000019318 0.000011875 -0.000018823 -0.000012393 -0.000023474 0.000011474 -0.000006575 0.000023818 -0.000007811 -0.000005797 0.000021216 -0.000004204 -0.000010065 0.000023860 0.000023858 -0.000007778 -0.000016213 0.000020418 -0.000000891 -0.000017350 -0.000024430 -0.000007427 0.000016965 -0.000019998 -0.000001679 0.000018745 0.000009506 -0.000006497 -0.000021152 0.000004386 -0.000010304 -0.000023437 148.12040000000002 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,11.1,12.1/rA:24N1N1CCCCCCCCC2C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000238487 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,11.1,12.1/rA:24N1N1CCCCCCCCC2C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12367.inp" -scrdir="/scratch/" chk=000238487-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 000238487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000044 0.017797 0.006424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.889728e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.3086901147 144 336 144 43 43 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,11.1,12.1/rA:24N1N1CCCCCCCCC2C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.259622 0.000000 3.557024 4.776188 0.000000 4.776496 3.556618 2.618308 0.000000 2.666280 3.568086 1.567044 2.570972 0.000000 3.568109 2.666263 2.570956 1.567066 1.593758 0.000000 4.970379 4.679541 1.550647 2.546346 2.521010 3.033769 0.000000 3.900149 5.519930 1.549579 2.551520 2.551240 2.934071 2.539723 0.000000 5.520082 3.899350 2.551466 1.549586 2.934016 2.551218 1.566266 3.023091 0.000000 4.680140 4.970097 2.546344 1.550634 3.033739 2.520975 2.939952 1.566320 2.539758 0.000000 1.193511 4.377780 2.521646 3.717710 1.472854 2.531285 3.841611 3.100153 4.352438 3.809014 0.000000 4.377502 1.193510 3.717760 2.521623 2.531371 1.472848 3.809123 4.352503 3.100148 3.841546 3.414976 0.000000 3.523552 5.580540 1.105482 3.723747 2.187176 3.527919 2.193478 2.191657 3.517352 3.513509 2.697049 4.586007 0.000000 5.580817 3.523148 3.723747 1.105482 3.527945 2.187216 3.513499 3.517414 2.191673 2.193473 4.585955 2.696994 4.829151 0.000000 3.185438 3.284683 2.181221 3.211561 1.107245 2.217176 2.660125 3.494449 3.164228 3.964473 2.092529 2.530364 2.545719 4.091082 0.000000 3.284809 3.185811 3.211515 2.181210 2.217169 1.107246 3.964470 3.164241 3.494415 2.660021 2.530230 2.092515 4.091032 2.545750 3.013609 0.000000 5.722323 5.739852 2.172533 3.251029 3.483533 4.004922 1.105643 2.749229 2.214259 3.263154 4.669715 4.867114 2.530611 4.147443 3.692984 4.845698 0.000000 5.217724 4.617015 2.192181 3.345954 2.793962 3.511699 1.106199 3.502754 2.214892 3.978213 4.096708 3.948523 2.494729 4.245610 2.472552 4.534472 1.774548 0.000000 3.255325 5.900282 2.187092 3.270523 2.775760 3.260476 3.501355 1.105948 4.002096 2.218799 2.756749 4.714446 2.532634 4.159740 3.810737 3.161903 3.772298 4.349265 0.000000 4.774500 6.484499 2.175696 3.339533 3.506235 3.971014 2.815468 1.105075 3.487311 2.214184 4.050919 5.344245 2.486824 4.244124 4.329187 4.250890 2.569887 3.790886 1.772748 0.000000 5.900122 3.254278 3.270394 2.187103 3.260324 2.775678 2.218719 4.002063 1.105953 3.501380 4.714285 2.756694 4.159583 2.532699 3.161765 3.810673 2.982165 2.359208 4.904625 4.542061 0.000000 6.484827 4.773560 3.339572 2.175716 3.971009 3.506232 2.214153 3.487428 1.105078 2.815627 5.344241 4.050853 4.244162 2.486807 4.250896 4.329185 2.352792 2.908886 4.542200 3.680548 1.772730 0.000000 5.740488 5.721936 3.251060 2.172539 4.004921 3.483524 3.263198 2.214269 2.749351 1.105642 4.867025 4.669679 4.147487 2.530602 4.845751 3.692885 3.267599 4.350988 2.982159 2.352762 3.772441 2.570160 0.000000 4.617575 5.217563 3.345901 2.192140 3.511581 2.793836 3.978186 2.214948 3.502766 1.106197 3.948282 4.096524 4.245570 2.494723 4.534373 2.472335 4.350934 4.972032 2.359314 2.908999 4.349254 3.791046 1.774568 0.000000 C10H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.2,6.2,11.1,12.1/rA:24N1N1CCCCCCCCC2C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0624837 1.0532196 0.6894078 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= 4656 NPrTT= 23724 LenC2= 4505 LenP2D= 16366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.03D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 144 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.858635532669 -496.839532213967 0.019103318702 -496.966744135003 -0.127211921036 -497.005006181368 -0.038262046365 -497.048397063718 -0.043390882350 -497.049031086588 -0.000634022870 -497.049053889537 -0.000022802949 -497.049056302582 -0.000002413045 -497.048873164262 0.000183138320 -497.048873704665 -0.000000540403 -497.048873432623 0.000000272042 -497.048873739743 -0.000000307120 -497.048873741305 -0.000000001562 -497.048873741890 -0.000000000585 -497.048873742178 -0.000000000288 -497.048873742168 0.000000000010 -497.048873742 16 4.943342758166e+02 -2.510066831646e+03 8.403749919729e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033366. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 1.42D+02 3.22D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 1.34D+02 2.70D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 6.81D-01 1.03D-01. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 3.00D-04 1.66D-03. 39 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 8.00D-08 3.99D-05. 3 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 9.60D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 1.63D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 332 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.842 0.025 115.854 0.013 5.036 87.434 181.785 0.094 208.940 0.052 20.376 146.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.600S 2018-01-11T11:54:11.000+01:00 -14.02468 -14.02468 -9.97141 -9.97136 -9.95708 -9.95708 -9.93620 -9.93618 -9.91564 -9.91563 -9.91343 -9.91343 -0.85255 -0.84584 -0.81392 -0.72945 -0.72504 -0.69044 -0.62854 -0.57276 -0.57110 -0.50599 -0.50317 -0.47531 -0.45742 -0.42463 -0.40047 -0.39557 -0.38104 -0.37260 -0.36385 -0.35596 -0.34677 -0.32189 -0.31754 -0.31495 -0.30795 -0.30329 -0.30267 -0.29790 -0.28000 -0.27684 -0.27659 -0.03507 -0.03502 -0.01640 -0.01277 0.04358 0.06721 0.08115 0.08343 0.09024 0.09764 0.10310 0.10680 0.11137 0.11914 0.13368 0.14637 0.15106 0.15906 0.17144 0.17901 0.18113 0.19757 0.20179 0.22488 0.22853 0.24699 0.25754 0.26289 0.26736 0.27189 0.28174 0.29437 0.29680 0.31276 0.31604 0.33762 0.35110 0.35852 0.36598 0.39181 0.40118 0.40675 0.41979 0.42357 0.43770 0.45001 0.45352 0.46916 0.47075 0.48944 0.49450 0.50972 0.51945 0.53078 0.53084 0.57613 0.59222 0.64123 0.64505 0.65859 0.67192 0.68212 0.73782 0.79671 0.79690 0.84481 0.88835 0.91910 0.92907 0.98032 0.98677 0.98693 1.04228 1.04350 1.06439 1.06589 1.08740 1.11804 1.13537 1.18839 1.20365 1.22440 1.24458 1.31222 1.32307 1.36986 1.42481 1.44100 1.63885 22.37946 22.50768 22.52360 22.60150 22.61850 22.62416 22.63989 22.65640 22.66339 22.69620 31.47665 31.48215 1-A. Mulliken charges: 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.001389 -0.001406 -0.134378 -0.134396 -0.133819 -0.133702 -0.470907 -0.479951 -0.479975 -0.470890 -0.225107 -0.225099 0.241922 0.241932 0.282873 0.282825 0.223686 0.227093 0.251703 0.218252 0.251712 0.218255 0.223682 0.227083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.001389 -0.001406 0.107544 0.107536 0.149054 0.149124 -0.020128 -0.009996 -0.010008 -0.020125 -0.225107 -0.225099 0.00000 2.18594973e+00 -6.46889101e-03 -1.08056819e-04 1.08841805e+02 2.46157800e-02 1.15853963e+02 1.32670859e-02 5.03638798e+00 8.74338668e+01 -25.8172 -0.0007 -0.0007 -0.0005 4.0728 12.4283 32.1413 107.6528 127.2989 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 63 64 65 66 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|A|A|A|A|A|A|A|A|A|A|A|A 29.7306 107.6168 127.2982 162.1891 168.5437 265.0385 291.2024 336.4294 345.9440 399.0387 473.9595 479.2722 548.5778 553.8415 575.3453 639.3968 782.8459 799.8242 826.9229 834.3975 855.5176 876.3591 876.4905 942.5742 973.2925 996.5818 1022.3752 1027.4915 1057.9635 1069.2457 1092.9868 1109.2298 1154.0096 1177.1362 1184.1047 1223.5337 1232.8157 1234.5254 1256.3949 1287.2416 1287.9078 1315.5704 1318.6237 1321.5512 1327.1182 1335.5042 1354.1829 1357.4851 1468.0022 1473.9162 1480.6668 1493.3976 2188.0299 2190.5235 2988.2047 2989.4405 3001.3876 3002.9452 3003.6015 3011.6084 3030.5854 3035.6206 3039.8972 3040.5054 3061.9799 3067.5936 3.9746 7.9435 5.8187 5.3673 2.2743 1.9249 4.7600 3.5798 2.7036 5.6849 8.6165 5.3527 5.9865 4.9430 4.2137 6.2980 1.3640 2.9994 1.6413 2.9024 3.8438 2.7744 2.7022 1.8884 2.8770 3.0905 2.9017 3.1072 2.0718 1.8631 1.9568 1.6470 1.0771 1.6014 1.0808 1.2622 1.1563 1.2793 1.1653 1.5382 1.4988 1.6890 1.3498 1.4059 1.4554 1.4733 1.4267 1.4167 1.0741 1.0801 1.0815 1.0875 12.5677 12.5568 1.0605 1.0593 1.0713 1.0765 1.0622 1.0833 1.0857 1.0944 1.0959 1.1027 1.1037 1.1030 0.0021 0.0542 0.0556 0.0832 0.0381 0.0797 0.2378 0.2387 0.1906 0.5333 1.1404 0.7244 1.0614 0.8933 0.8218 1.5170 0.4925 1.1305 0.6613 1.1906 1.6576 1.2554 1.2231 0.9885 1.6058 1.8084 1.7870 1.9328 1.3663 1.2550 1.3773 1.1939 0.8451 1.3074 0.8928 1.1133 1.0354 1.1487 1.0838 1.5017 1.4647 1.7223 1.3828 1.4467 1.5102 1.5482 1.5414 1.5382 1.3638 1.3825 1.3969 1.4289 35.4496 35.4999 5.5793 5.5777 5.6859 5.7196 5.6462 5.7889 5.8751 5.9417 5.9667 6.0062 6.0971 6.1155 2.4604 3.4098 4.6885 4.8363 0.7803 0.6444 0.1816 0.0393 0.0020 0.4417 0.3892 1.5915 2.1429 0.0906 2.7123 1.7018 1.5762 0.9805 9.2001 6.5985 1.0093 3.6946 3.7100 0.0002 3.2280 0.0001 0.6414 2.8206 0.0068 0.2824 0.0700 1.3850 0.1118 0.5133 1.1689 0.5122 0.3058 11.0152 1.7253 4.4857 5.7195 0.0522 0.0019 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