Gaussian 09 GINC-KIMIK2076 CBGUSER 000226323 EM64L-G09RevD.01 12-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 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,11,10,7,9,12,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s7;s6s8;s4;s10;s3s8;s11;s1;s7;s9;s10;s11;s12;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29941.inp" -scrdir="/scratch/" chk=000226323.chk nprocshared=4 mem=3800MB #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 000226323 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 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 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 R26 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 14 6 14 5 20 12 5 7 10 6 9 8 15 9 12 16 11 17 13 18 19 21 22 23 24 25 26 1.3624 1.4262 1.3649 0.9701 1.2341 1.395 1.3948 1.457 1.395 1.3949 1.3948 1.0885 1.3949 1.4543 1.0874 1.3509 1.0877 1.4943 1.0873 1.1033 1.0942 1.0941 1.0944 1.0946 1.0946 1.0935 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 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 6 5 5 5 7 2 2 4 1 1 5 4 4 8 7 7 9 6 6 8 4 4 11 10 10 13 3 3 8 11 11 11 21 21 22 1 1 1 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 20 7 10 10 4 6 6 5 9 9 8 15 15 9 12 12 8 16 16 11 17 17 13 18 18 8 19 19 21 22 23 22 23 23 24 25 26 25 26 26 117.0202 111.0877 120.0117 121.0845 118.9038 120.636 119.372 119.992 120.6299 119.3788 119.9913 119.9951 120.0956 119.9093 120.0039 120.0228 119.9732 120.0061 119.128 120.866 125.7916 114.7563 119.4518 123.9498 119.4292 116.6206 123.0813 120.2298 116.6889 109.8867 109.8752 112.199 108.3765 108.2049 108.2001 110.4785 110.6517 108.2628 110.0866 108.6507 108.6467 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 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 14 14 6 6 6 20 20 7 7 10 10 5 5 10 10 5 5 7 7 2 2 4 4 1 1 5 5 4 4 15 15 7 7 12 12 7 7 9 9 4 4 17 17 10 10 10 18 18 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 6 6 14 14 14 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 5 9 24 25 26 4 6 2 6 2 6 8 15 8 15 11 17 11 17 1 9 1 9 8 16 8 16 9 12 9 12 6 16 6 16 3 19 3 19 13 18 13 18 21 22 23 21 22 23 90.0102 -90.0363 61.7254 -60.452 -179.4114 -2.1089 177.8822 179.9934 0.0024 -0.0035 -179.9945 -0.0062 -179.9574 179.9907 0.0395 -91.1889 89.0097 88.8143 -90.9871 -0.0349 -179.9882 179.9562 0.0029 -179.9583 -0.0127 -0.0044 179.9412 0.0047 179.9899 179.956 -0.0588 0.0006 -179.9441 -179.9846 0.0707 179.9599 -0.0202 -0.0549 179.9651 -179.5669 0.1944 0.226 179.9872 120.3485 -120.4912 -0.0783 -59.4189 59.7413 -179.8457 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-06 126 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5419 LenP2D= 18377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.47D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00399 0.00556 0.00876 0.01358 0.01703 0.01840 0.01920 0.02013 0.02127 0.02154 0.02166 0.02170 0.02247 0.02353 0.02544 0.02628 0.03897 0.07139 0.07291 0.07361 0.10178 0.10684 0.13511 0.14913 0.15959 0.15997 0.16001 0.16011 0.16018 0.16047 0.16087 0.16137 0.16255 0.16798 0.21874 0.22182 0.22515 0.22790 0.23146 0.23622 0.24714 0.25000 0.25105 0.28279 0.32604 0.33138 0.33394 0.34231 0.34292 0.34339 0.34387 0.34425 0.34921 0.34961 0.35095 0.35126 0.35398 0.37053 0.37848 0.41391 0.41918 0.43669 0.46330 0.47070 0.48672 0.50673 0.51829 0.53038 0.55385 0.68270 0.89760 RFO step: Lambda=-6.07525374D-09. 1 2 0.00007980 0.00000001 0.00000004 0.00000004 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 R26 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 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 2.64568 2.79524 2.64489 1.88410 2.38392 2.70588 2.67407 2.80315 2.70511 2.65547 2.67428 2.07395 2.68223 2.79587 2.06810 2.58598 2.07923 2.85337 2.08193 2.11846 2.09254 2.09281 2.08614 2.09187 2.08086 2.07916 2.07460 1.90428 2.06377 2.12600 2.09192 2.12123 2.05084 2.10969 2.16232 2.03748 2.08001 2.11561 2.07992 2.08749 2.08912 2.08435 2.10970 2.10615 2.08465 2.09218 2.21783 2.01140 2.05320 2.16780 2.08970 2.02250 2.18334 2.10342 1.99643 1.93405 1.94545 1.94831 1.85877 1.88750 1.88631 1.92535 1.94129 1.82368 1.92171 1.91635 1.93343 0.84537 -2.38558 0.98997 -1.14775 3.04859 -0.13913 2.94558 3.01181 -0.07099 -0.07098 3.12940 0.05134 -3.10982 3.13532 -0.02584 -0.68962 2.49502 2.51170 -0.58685 0.00742 -3.04278 3.09252 0.04233 -3.04926 0.07062 0.00740 3.12727 -0.00331 3.13270 -3.12525 0.01076 -0.02693 3.13647 3.12032 0.00053 -3.13085 0.01059 0.00509 -3.13665 -3.11796 -0.06575 -0.02032 3.03189 2.06618 -2.15016 -0.03880 -0.98915 1.07770 -3.09413 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00015 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00003 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00008 0.00004 0.00004 -0.00008 -0.00006 -0.00002 -0.00007 0.00001 -0.00011 -0.00010 -0.00012 -0.00016 -0.00014 0.00008 0.00005 0.00012 0.00010 -0.00002 -0.00003 -0.00007 -0.00008 0.00000 -0.00002 0.00005 0.00003 0.00001 -0.00006 0.00003 -0.00004 -0.00008 -0.00003 -0.00001 0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00005 0.00000 0.00006 0.00001 0.00008 0.00006 0.00007 0.00005 0.00000 -0.00007 0.00002 -0.00005 -0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00007 -0.00006 0.00017 0.00014 0.00011 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00001 -0.00009 0.00002 0.00001 0.00000 0.00005 0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00015 0.00008 0.00004 -0.00003 -0.00009 -0.00007 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 -0.00016 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00010 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00006 0.00006 -0.00005 -0.00011 -0.00002 -0.00014 -0.00005 0.00005 0.00004 -0.00001 -0.00016 -0.00010 0.00008 0.00002 0.00014 0.00007 -0.00001 -0.00004 -0.00006 -0.00009 -0.00009 -0.00001 -0.00004 0.00005 0.00002 -0.00006 0.00008 0.00000 -0.00011 -0.00006 -0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00001 0.00005 0.00000 0.00007 0.00006 0.00006 0.00005 0.00014 0.00001 0.00005 -0.00008 -0.00013 -0.00012 -0.00012 0.00000 0.00001 0.00000 2.64568 2.79508 2.64487 1.88408 2.38392 2.70586 2.67408 2.80318 2.70510 2.65547 2.67427 2.07395 2.68225 2.79588 2.06809 2.58598 2.07923 2.85338 2.08193 2.11845 2.09253 2.09280 2.08614 2.09190 2.08085 2.07917 2.07470 1.90425 2.06379 2.12597 2.09193 2.12122 2.05085 2.10969 2.16234 2.03744 2.08002 2.11559 2.07991 2.08752 2.08913 2.08439 2.10965 2.10613 2.08468 2.09217 2.21783 2.01141 2.05320 2.16780 2.08967 2.02252 2.18332 2.10340 1.99646 1.93406 1.94543 1.94830 1.85879 1.88749 1.88632 1.92542 1.94135 1.82374 1.92166 1.91624 1.93342 0.84523 -2.38563 0.99002 -1.14771 3.04858 -0.13929 2.94548 3.01190 -0.07097 -0.07084 3.12947 0.05133 -3.10986 3.13526 -0.02594 -0.68971 2.49502 2.51166 -0.58680 0.00744 -3.04284 3.09261 0.04232 -3.04937 0.07055 0.00737 3.12729 -0.00333 3.13268 -3.12524 0.01077 -0.02690 3.13646 3.12037 0.00053 -3.13078 0.01065 0.00516 -3.13660 -3.11782 -0.06574 -0.02027 3.03181 2.06605 -2.15027 -0.03892 -0.98915 1.07771 -3.09412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.000298 0.000080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.420674e-09 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 R26 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 14 6 14 5 20 12 5 7 10 6 9 8 15 9 12 16 11 17 13 18 19 21 22 23 24 25 26 1.4 1.4792 1.3996 0.997 1.2615 1.4319 1.4151 1.4834 1.4315 1.4052 1.4152 1.0975 1.4194 1.4795 1.0944 1.3684 1.1003 1.5099 1.1017 1.121 1.1073 1.1075 1.1039 1.107 1.1011 1.1002 -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 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 6 5 5 5 7 2 2 4 1 1 5 4 4 8 7 7 9 6 6 8 4 4 11 10 10 13 3 3 8 11 11 11 21 21 22 1 1 1 24 24 25 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 20 7 10 10 4 6 6 5 9 9 8 15 15 9 12 12 8 16 16 11 17 17 13 18 18 8 19 19 21 22 23 22 23 23 24 25 26 25 26 26 118.8659 109.1074 118.2456 121.8106 119.8584 121.5374 117.5043 120.8766 123.8915 116.7387 119.1755 121.2154 119.1706 119.6046 119.6975 119.4246 120.8772 120.6737 119.4416 119.873 127.0725 115.2446 117.6396 124.2055 119.7308 115.8809 125.096 120.5168 114.3872 110.8126 111.4659 111.6297 106.5 108.1455 108.0778 110.3146 111.2279 104.4893 110.106 109.7986 110.7775 -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 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 14 14 6 6 6 20 20 7 7 10 10 5 5 10 10 5 5 7 7 2 2 4 4 1 1 5 5 4 4 15 15 7 7 12 12 7 7 9 9 4 4 17 17 10 10 10 18 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 6 6 14 14 14 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 5 9 24 25 26 4 6 2 6 2 6 8 15 8 15 11 17 11 17 1 9 1 9 8 16 8 16 9 12 9 12 6 16 6 16 3 19 3 19 13 18 13 18 21 22 23 21 22 48.4359 -136.6835 56.7209 -65.7614 174.6716 -7.9714 168.7693 172.5642 -4.0674 -4.067 179.3014 2.9416 -178.1797 179.6407 -1.4806 -39.5122 142.9542 143.9098 -33.6238 0.4251 -174.3384 177.1885 2.4251 -174.7099 4.046 0.4237 179.1796 -0.1897 179.4906 -179.0636 0.6167 -1.5432 179.7062 178.7812 0.0306 -179.3848 0.6069 0.2917 -179.7166 -178.6459 -3.7673 -1.1642 173.7144 118.3833 -123.1949 -2.223 -56.6741 61.7477 -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 0 0 180.11589999999995 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H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13215 0.85960 0.93089 0.88788 1.32407 1.06648 1.09908 0.43774 0.22006 0.30925 1.13221 0.85950 0.94640 0.87842 1.03434 1.16203 1.29184 0.19398 0.36250 0.50078 1.13250 0.85919 0.97540 0.85432 1.08230 1.35120 0.94760 0.20202 0.45174 0.34783 1.17421 0.81389 0.74950 0.37332 0.92047 0.91976 0.82178 -0.09173 -0.18452 0.23566 1.17435 0.81377 0.77314 0.31407 0.90683 0.84995 0.81951 0.08425 0.13637 0.19697 1.17430 0.81387 0.76698 0.27863 0.91599 0.82579 0.84880 -0.07133 -0.05466 0.20836 1.17435 0.81387 0.75019 0.57661 0.93035 0.94128 0.75925 0.14796 0.25146 0.23763 1.17427 0.81392 0.75817 0.36008 0.92872 0.92170 0.80564 -0.27050 -0.21126 0.22212 1.17433 0.81389 0.75138 0.58420 0.96425 0.92048 0.75339 0.21547 0.14783 0.21558 1.17433 0.81400 0.74693 0.51868 0.91134 0.79034 0.93734 0.08366 0.27956 0.15387 1.17449 0.81409 0.76400 0.45941 0.90609 0.72508 0.94161 -0.00528 0.22614 0.10295 1.17455 0.81388 0.79365 0.47499 0.87774 0.97315 0.67609 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AuxInfo=1/0/N:13,14,11,10,7,9,12,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s7;s6s8;s4;s10;s3s8;s11;s1;s7;s9;s10;s11;s12;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859648 0.000000 5.172757 6.509123 0.000000 3.794583 2.470980 4.893386 0.000000 2.498865 1.399614 5.144485 1.431892 0.000000 1.400034 2.420450 4.342106 2.490636 1.431483 0.000000 4.233626 3.735703 3.679593 1.415059 2.443466 2.837612 0.000000 3.702248 4.222400 2.434455 2.465922 2.827300 2.454438 1.415170 0.000000 2.388521 3.702890 2.939141 2.851816 2.446421 1.405215 2.451038 1.419375 0.000000 5.045604 2.947931 6.181643 1.483366 2.547525 3.858610 2.508550 3.816856 4.335038 0.000000 5.551386 3.030973 7.350585 2.553498 3.163095 4.558933 3.733725 4.961789 5.284040 1.368442 0.000000 4.907054 5.700795 1.261514 3.809461 4.306610 3.811298 2.499780 1.479513 2.521706 5.006498 6.209112 0.000000 7.018308 4.362162 8.657234 3.949252 4.641609 6.052793 4.994932 6.315748 6.751890 2.544742 1.509941 7.464449 0.000000 1.479178 2.900239 6.421032 4.468686 3.086960 2.479428 5.179242 4.854525 3.627813 5.488119 5.640391 6.117974 7.039033 0.000000 5.330563 4.631881 3.966152 2.172736 3.439514 3.935066 1.097489 2.177549 3.444093 2.708598 3.959981 2.704975 4.984136 6.257081 0.000000 2.591318 4.580153 2.656036 3.946185 3.439103 2.164291 3.442402 2.181675 1.094393 5.429379 6.360267 2.742585 7.836827 3.859579 4.347097 0.000000 5.876488 3.902684 6.335222 2.191605 3.425504 4.632195 2.742767 4.130636 4.896489 1.100279 2.116656 5.105049 2.741528 6.464207 2.550412 5.970728 0.000000 5.123815 2.639544 7.494889 2.819032 2.996262 4.304950 4.083298 5.117705 5.193983 2.140501 1.101711 6.445517 2.223948 4.958843 4.509808 6.212878 3.098531 0.000000 5.855118 6.246390 2.069876 4.060088 4.869316 4.648097 2.646132 2.194391 3.485301 5.001078 6.239835 1.121039 7.341773 7.021947 2.371920 3.842508 4.888464 6.625714 0.000000 3.834123 0.997022 7.043265 2.494995 1.966353 3.247188 3.884619 4.658097 4.398505 2.435082 2.303191 6.111414 3.491324 3.869554 4.607803 5.360105 3.335709 2.092000 6.502897 0.000000 7.616869 5.063653 9.094793 4.573598 5.288806 6.646007 5.520706 6.823210 7.295154 3.257161 2.166620 7.908210 1.107322 7.529712 5.440083 8.361748 3.487036 2.571253 7.740193 4.282880 0.000000 7.287751 4.477543 9.454662 4.613079 5.057197 6.481309 5.793569 7.059243 7.341864 3.290414 2.174922 8.291109 1.107466 7.180254 5.893403 8.411620 3.546155 2.611312 8.245029 3.531373 1.774607 0.000000 7.540081 4.973165 8.667501 4.171848 5.081614 6.474256 5.021160 6.410326 7.023160 2.688544 2.174270 7.433376 1.103939 7.742700 4.813032 8.117392 2.420419 3.133198 7.174639 4.091589 1.790598 1.789947 0.000000 2.133139 3.318540 6.354523 4.552568 3.330622 2.762705 5.185662 4.857958 3.724546 5.559561 5.632693 6.058447 7.035288 1.106971 6.217685 3.946310 6.581163 4.851422 6.935505 4.230303 7.374336 7.269859 7.797286 0.000000 2.140088 2.258861 7.088590 4.321904 2.934208 2.836408 5.289553 5.244373 4.178050 5.092979 5.059676 6.623461 6.360295 1.101143 6.327809 4.619828 6.092476 4.345660 7.429387 3.131026 6.891888 6.368771 7.109935 1.809954 0.000000 2.052532 3.860804 6.979465 5.499524 4.101882 3.338485 6.138741 5.671009 4.340088 6.543462 6.699563 6.836416 8.073517 1.100246 7.229960 4.337822 7.495798 6.010484 7.809458 4.814642 8.580354 8.150881 8.779217 1.805822 1.811797 0.000000 0.8211903 0.4672787 0.3044919 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5395 LenP2D= 18247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.900737659165 -650.910491655778 -0.009753996613 -651.065967475740 -0.155475819962 -651.099834635469 -0.033867159729 -651.147615858538 -0.047781223070 -651.149866709310 -0.002250850771 -651.150039909212 -0.000173199902 -651.150101325861 -0.000061416649 -651.150107769805 -0.000006443944 -651.150125782983 -0.000018013178 -651.150125940160 -0.000000157177 -651.150125980237 -0.000000040077 -651.150126072318 -0.000000092081 -651.150126090407 -0.000000018089 -651.150126091125 -0.000000000718 -651.150126091183 -0.000000000058 -651.150126091203 -0.000000000020 -651.150126091207 -0.000000000004 -651.150126091 18 6.490546186534e+02 -3.217323997686e+03 1.068825454140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 498073600 MDV= 406435128 LenX= 406435128 LenY= 406407791 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47322215e+00 1.45342347e-01 6.02409070e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011615243 0.021960394 -0.027167896 0.010755181 0.028031824 0.000225876 0.044005884 -0.001677628 0.004386567 0.001898673 -0.019964353 0.006037549 -0.008236182 -0.002905759 -0.002562216 0.013509396 -0.012354252 0.006449327 -0.003077175 -0.004402064 0.000042623 0.002193433 -0.008893081 -0.000422003 0.003870476 0.012112086 -0.000107838 -0.013416971 0.005463987 -0.007112124 -0.002090824 0.000339159 -0.003285893 -0.019567165 -0.003484118 -0.001862928 0.000272121 -0.000396690 -0.000717173 0.000504121 0.009325982 0.013100357 -0.002932539 -0.004297477 0.000226794 0.005090956 -0.001032040 0.000157108 -0.007178483 -0.002217821 -0.008268956 0.004014427 0.000953306 0.007987366 -0.007781607 -0.008692102 -0.000095401 -0.020274346 -0.006853951 -0.000210396 -0.005056646 -0.005360912 0.004546176 -0.006676960 0.004177425 0.004290335 -0.000993290 -0.000642100 -0.005828308 0.004737501 -0.004318700 0.007856752 -0.007164312 0.001410530 0.005925348 0.001979088 0.003718357 -0.003591047 0.044005884 0.009863567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.169338294861 -651.169354424044 -0.000016129183 -651.169505129812 -0.000150705768 -651.169504818443 0.000000311369 -651.169505352733 -0.000000534290 -651.169505378438 -0.000000025704 -651.169505390942 -0.000000012504 -651.169505391833 -0.000000000891 -651.169505391875 -0.000000000043 -651.169505391898 -0.000000000023 -651.169505392 10 6.480398077636e+02 -3.190875532278e+03 1.056177434329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 498073600 MDV= 406435128 LenX= 406435128 LenY= 406407791 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V -18.811461 -18.787317 -18.754368 -9.990099 -9.978400 -9.975373 -9.940608 -9.939202 -9.934477 -9.932706 -9.925566 -9.921896 -9.916056 -9.913073 -0.994445 -0.959264 -0.943630 -0.797814 -0.750195 -0.703103 -0.702594 -0.645121 -0.629015 -0.601389 -0.559790 -0.541029 -0.524050 -0.492463 -0.459305 -0.454688 -0.428508 -0.423083 -0.410585 -0.401985 -0.389988 -0.384965 -0.377798 -0.364149 -0.362210 -0.356347 -0.348176 -0.339380 -0.331154 -0.326797 -0.301839 -0.297460 -0.268235 -0.249476 -0.213228 -0.202250 -0.199310 -0.095601 -0.074746 -0.027725 0.006532 0.027059 0.055692 0.077369 0.089216 0.095262 0.103733 0.110530 0.119650 0.124574 0.135604 0.145817 0.149193 0.154129 0.169748 0.180838 0.186371 0.187966 0.202105 0.218349 0.225180 0.227999 0.232337 0.234232 0.245834 0.255431 0.266943 0.269973 0.282101 0.285512 0.292956 0.305517 0.309506 0.317309 0.329297 0.338534 0.361405 0.365853 0.370805 0.377308 0.384029 0.386700 0.408642 0.419451 0.429946 0.444937 0.447186 0.452041 0.471721 0.480889 0.496369 0.514891 0.528122 0.552600 0.554497 0.575258 0.610106 0.612677 0.637439 0.657104 0.700149 0.717775 0.724738 0.739724 0.761215 0.790704 0.828194 0.839092 0.849670 0.853377 0.873068 0.888826 0.920231 0.930172 0.963778 0.970257 0.988565 1.006168 1.032569 1.036916 1.045705 1.059801 1.101585 1.104631 1.119755 1.158221 1.178061 1.183846 1.203247 1.278896 1.309991 1.324085 1.392136 1.675062 1.715842 1.739475 22.257258 22.459497 22.491124 22.518884 22.566799 22.576797 22.607171 22.650994 22.694775 22.705872 22.776340 41.508576 41.536069 41.552503 29.116342 29.117151 29.117551 15.955534 15.955647 15.955767 15.958529 15.954173 15.956420 15.955289 15.953735 15.953406 15.953176 15.956760 2.530795 2.581357 2.665324 1.589912 1.539012 1.621896 1.750282 1.553829 1.615903 1.696532 1.634166 1.345221 1.744589 1.405467 1.538562 1.586225 1.437199 1.339076 1.218030 1.202983 1.200667 1.153269 1.417723 1.537253 1.686576 1.567946 1.536249 1.288978 1.862048 1.804576 1.818234 1.525387 1.576353 1.899789 1.483414 2.035711 2.169891 1.827873 1.485621 1.608133 1.835382 1.872042 1.821147 1.096767 1.561254 1.447927 1.480864 1.263160 1.389241 1.406039 1.119457 1.169499 1.087293 1.344154 1.371172 1.161292 2.053885 1.861981 1.264269 1.421749 1.363727 1.275177 1.669411 1.319106 1.448424 1.456122 1.486369 1.623033 1.484908 1.292885 1.340159 1.780496 1.875155 1.531031 1.653744 1.755331 1.811708 2.193948 2.182744 1.754010 1.584735 1.812163 2.023874 2.215142 2.224571 1.753990 1.680905 2.110607 2.299238 2.427307 1.818023 2.184956 1.815861 2.498091 2.098913 2.282597 2.892570 3.109488 2.161915 2.299969 2.476288 2.420267 2.613171 2.646386 2.517573 2.506173 2.727758 2.692903 2.628886 2.827732 2.857245 3.038762 2.773094 2.969008 2.749396 2.909425 2.712236 3.007825 2.751336 2.580558 2.676716 2.698591 2.961106 2.891830 2.871958 2.670292 2.680503 2.671047 2.727569 2.724200 2.774677 2.714383 2.893383 5.064326 5.074802 5.404479 57.410477 57.405593 57.408019 57.391261 57.408021 57.401573 57.393882 57.393806 57.393936 57.395493 57.383980 105.845742 105.844572 105.841882 6.480398077636D+02 PT3401.900S 2018-01-12T03:16:15.000+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 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.267195 -0.362035 -0.204098 0.267651 -0.069201 0.293272 -0.582959 0.497139 -0.540780 -0.410064 -0.108589 -0.248077 -0.733197 -0.529842 0.259974 0.298504 0.267542 0.248762 0.173998 0.370621 0.235469 0.231397 0.229922 0.217875 0.226546 0.237366 0.00000 -9.97537 -9.94061 -9.93920 -9.93448 -9.93271 -9.92557 -9.92190 -9.91606 -9.91307 -0.99445 -0.95926 -0.94363 -0.79781 -0.75020 -0.70310 -0.70259 -0.64512 -0.62902 -0.60139 -0.55979 -0.54103 -0.52405 -0.49246 -0.45930 -0.45469 -0.42851 -0.42308 -0.41059 -0.40198 -0.38999 -0.38497 -0.37780 -0.36415 -0.36221 -0.35635 -0.34818 -0.33938 -0.33115 -0.32680 -0.30184 -0.29746 -0.26824 -0.24948 -0.21323 -0.20225 -0.19931 -0.09560 -0.07475 -0.02772 0.00653 0.02706 0.05569 0.07737 0.08922 0.09526 0.10373 0.11053 0.11965 0.12457 0.13560 0.14582 0.14919 0.15413 0.16975 0.18084 0.18637 0.18797 0.20210 0.21835 0.22518 0.22800 0.23234 0.23423 0.24583 0.25543 0.26694 0.26997 0.28210 0.28551 0.29296 0.30552 0.30951 0.31731 0.32930 0.33853 0.36141 0.36585 0.37081 0.37731 0.38403 0.38670 0.40864 0.41945 0.42995 0.44494 0.44719 0.45204 0.47172 0.48089 0.49637 0.51489 0.52812 0.55260 0.55450 0.57526 0.61011 0.61268 0.63744 0.65710 0.70015 0.71778 0.72474 0.73972 0.76122 0.79070 0.82819 0.83909 0.84967 0.85338 0.87307 0.88883 0.92023 0.93017 0.96378 0.97026 0.98857 1.00617 1.03257 1.03692 1.04571 1.05980 1.10158 1.10463 1.11975 1.15822 1.17806 1.18385 1.20325 1.27890 1.30999 1.32408 1.39214 1.67506 1.71584 1.73948 22.25726 22.45950 22.49112 22.51888 22.56680 22.57680 22.60717 22.65099 22.69478 22.70587 22.77634 41.50858 41.53607 41.55250 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13232 0.85941 0.94253 0.90579 1.24101 1.00077 1.18778 0.42724 0.19319 0.39441 1.13229 0.85944 0.94603 0.90391 1.03931 1.13654 1.28303 0.24153 0.37728 0.49972 1.13256 0.85913 0.97890 0.86490 1.06280 1.34324 0.94979 0.21083 0.45603 0.35527 1.17430 0.81396 0.74938 0.40791 0.90714 0.89950 0.81523 -0.10788 -0.27086 0.23450 1.17443 0.81384 0.76717 0.38240 0.87926 0.83025 0.82037 0.09220 0.04131 0.21332 1.17440 0.81394 0.76717 0.32119 0.90317 0.80984 0.83544 -0.03683 -0.05513 0.22072 1.17437 0.81394 0.74785 0.60035 0.92301 0.92978 0.76014 0.15857 0.22814 0.25157 1.17434 0.81398 0.75515 0.40593 0.91554 0.90865 0.79653 -0.24652 -0.19450 0.22465 1.17436 0.81394 0.75125 0.59821 0.96129 0.90418 0.75251 0.20320 0.13731 0.21047 1.17441 0.81400 0.75284 0.52301 0.89942 0.85899 0.84418 0.06753 0.21087 0.18161 1.17446 0.81414 0.75378 0.50503 0.90359 0.84072 0.82991 0.00354 0.20125 0.17862 1.17462 0.81393 0.79240 0.49311 0.86899 0.95327 0.66792 0.09124 0.18143 0.18482 1.17421 0.81437 0.72559 0.71913 0.87246 0.92348 0.92930 0.14182 0.21184 0.22374 1.17437 0.81432 0.74904 0.69000 0.96548 0.82569 0.83665 0.19032 0.13698 0.13505 0.51345 0.24222 0.50512 0.19811 0.51349 0.25587 0.51455 0.22687 0.51279 0.32371 0.47085 0.15983 0.50578 0.25946 0.50611 0.26613 0.50964 0.26174 0.51262 0.27424 0.50939 0.22836 0.51383 0.25151 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 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.284469 -0.419096 -0.213461 0.376815 -0.014561 0.246083 -0.587724 0.446260 -0.506717 -0.326864 -0.205034 -0.221725 -0.735935 -0.517910 0.244335 0.296769 0.230636 0.258587 0.163501 0.369313 0.234757 0.227768 0.228620 0.213140 0.262254 0.234656 0.00000 -2.73342214e+00 4.50879820e-01 4.84291397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9477 1.1460 1.2309 7.1483 -88.1013 -79.6726 -82.2862 9.5865 2.7339 5.6050 -4.7480 3.6808 1.0672 9.5865 2.7339 5.6050 -123.0158 27.6162 -10.1838 -24.1837 52.3458 7.0728 0.9183 8.8880 4.9507 0.9894 -2892.0861 -1490.1581 -186.0803 286.1196 67.9864 188.2145 -74.5181 62.2500 -123.6688 -845.8675 -489.4760 -290.5972 -44.5721 57.9944 35.2129 0 -651.1695054 7.178E-9 9.21E-6 -3.5299949,2.7365871,0.7934078,7.1273303,2.0326107,4.1671488 C01 [X(C11H12O3)] -2.7334221 0.4508798 0.4842914 @ -0.000010561 0.000024547 0.000027556 -0.000005817 -0.000007878 0.000000287 -0.000000231 -0.000000565 0.000006730 0.000016066 0.000010321 0.000010647 -0.000007596 -0.000002694 -0.000004972 -0.000010251 -0.000010409 -0.000008964 0.000006436 -0.000004899 -0.000000149 -0.000019262 -0.000006597 0.000004167 0.000016638 0.000011171 0.000001547 -0.000013601 0.000002913 -0.000004454 0.000000606 0.000006834 -0.000007790 0.000003132 -0.000000035 0.000003190 -0.000004474 -0.000001476 0.000001515 0.000008810 -0.000023336 -0.000043256 -0.000001489 0.000001481 0.000004601 -0.000002087 -0.000002526 0.000002320 0.000001019 -0.000001719 0.000001412 0.000001829 -0.000001419 -0.000002549 0.000002645 -0.000001237 0.000005206 0.000009379 -0.000001466 -0.000003015 -0.000001671 0.000000329 -0.000003501 0.000002981 0.000000290 -0.000003120 0.000000788 -0.000000402 -0.000001137 0.000000942 0.000005891 0.000007359 0.000003387 0.000000447 0.000000385 0.000002383 0.000002434 0.000005985 180.11589999999995 AuxInfo=1/0/N:13,14,11,10,7,9,12,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s7;s6s8;s4;s10;s3s8;s11;s1;s7;s9;s10;s11;s12;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000226323 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,11,10,7,9,12,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s7;s6s8;s4;s10;s3s8;s11;s1;s7;s9;s10;s11;s12;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5063.inp" -scrdir="/scratch/" chk=000226323-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 000226323 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 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 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| 0.000093 0.000029 0.048613 0.009590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.4887940614 164 384 164 51 51 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 26 26 26 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 0 0 180.11589999999995 AuxInfo=1/0/N:13,14,11,10,7,9,12,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s7;s6s8;s4;s10;s3s8;s11;s1;s7;s9;s10;s11;s12;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859649 0.000000 5.172756 6.509123 0.000000 3.794583 2.470980 4.893387 0.000000 2.498865 1.399614 5.144485 1.431892 0.000000 1.400033 2.420450 4.342106 2.490636 1.431483 0.000000 4.233626 3.735703 3.679593 1.415059 2.443465 2.837613 0.000000 3.702248 4.222400 2.434456 2.465922 2.827300 2.454438 1.415170 0.000000 2.388521 3.702889 2.939141 2.851815 2.446420 1.405215 2.451038 1.419375 0.000000 5.045604 2.947930 6.181643 1.483365 2.547525 3.858609 2.508550 3.816856 4.335037 0.000000 5.551386 3.030973 7.350585 2.553498 3.163096 4.558934 3.733725 4.961788 5.284040 1.368442 0.000000 4.907053 5.700794 1.261515 3.809461 4.306609 3.811297 2.499779 1.479512 2.521706 5.006498 6.209111 0.000000 7.018308 4.362161 8.657234 3.949251 4.641609 6.052794 4.994932 6.315748 6.751890 2.544742 1.509941 7.464449 0.000000 1.479178 2.900240 6.421031 4.468686 3.086960 2.479428 5.179242 4.854525 3.627813 5.488119 5.640392 6.117974 7.039033 0.000000 5.330563 4.631881 3.966152 2.172737 3.439514 3.935066 1.097489 2.177548 3.444093 2.708599 3.959981 2.704974 4.984137 6.257081 0.000000 2.591317 4.580153 2.656036 3.946186 3.439103 2.164290 3.442402 2.181676 1.094393 5.429379 6.360267 2.742585 7.836827 3.859578 4.347097 0.000000 5.876488 3.902684 6.335222 2.191604 3.425505 4.632196 2.742767 4.130636 4.896489 1.100280 2.116657 5.105048 2.741529 6.464207 2.550412 5.970728 0.000000 5.123815 2.639544 7.494889 2.819031 2.996262 4.304950 4.083298 5.117704 5.193983 2.140500 1.101710 6.445516 2.223948 4.958843 4.509808 6.212878 3.098532 0.000000 5.855117 6.246389 2.069877 4.060088 4.869316 4.648097 2.646132 2.194391 3.485301 5.001078 6.239835 1.121039 7.341773 7.021947 2.371920 3.842508 4.888464 6.625714 0.000000 3.834123 0.997021 7.043266 2.494994 1.966354 3.247189 3.884620 4.658097 4.398505 2.435082 2.303191 6.111413 3.491323 3.869554 4.607803 5.360105 3.335709 2.091999 6.502897 0.000000 7.616870 5.063653 9.094794 4.573599 5.288806 6.646007 5.520707 6.823210 7.295154 3.257161 2.166620 7.908210 1.107322 7.529712 5.440084 8.361748 3.487037 2.571254 7.740193 4.282880 0.000000 7.287751 4.477543 9.454662 4.613079 5.057197 6.481309 5.793569 7.059243 7.341864 3.290414 2.174922 8.291108 1.107465 7.180254 5.893404 8.411620 3.546156 2.611312 8.245029 3.531372 1.774606 0.000000 7.540081 4.973165 8.667502 4.171848 5.081614 6.474256 5.021160 6.410326 7.023159 2.688545 2.174270 7.433376 1.103939 7.742699 4.813033 8.117392 2.420420 3.133198 7.174640 4.091589 1.790599 1.789947 0.000000 2.133139 3.318541 6.354522 4.552568 3.330622 2.762705 5.185662 4.857958 3.724546 5.559561 5.632694 6.058446 7.035288 1.106970 6.217686 3.946310 6.581163 4.851422 6.935505 4.230304 7.374337 7.269860 7.797287 0.000000 2.140089 2.258862 7.088590 4.321904 2.934208 2.836408 5.289554 5.244374 4.178050 5.092979 5.059676 6.623461 6.360294 1.101143 6.327810 4.619828 6.092476 4.345660 7.429388 3.131026 6.891888 6.368771 7.109935 1.809955 0.000000 2.052532 3.860805 6.979465 5.499524 4.101881 3.338485 6.138741 5.671010 4.340088 6.543462 6.699563 6.836415 8.073517 1.100246 7.229959 4.337822 7.495798 6.010484 7.809458 4.814642 8.580354 8.150881 8.779217 1.805822 1.811798 0.000000 C11H12O3 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 0 0 180.11589999999995 AuxInfo=1/0/N:13,14,11,10,7,9,12,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s7;s6s8;s4;s10;s3s8;s11;s1;s7;s9;s10;s11;s12;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8211904 0.4672787 0.3044919 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= 5886 NPrTT= 30220 LenC2= 5395 LenP2D= 18247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.26D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.931272863353 -650.903003812920 0.028269050433 -651.083733863894 -0.180730050974 -651.113518292215 -0.029784428321 -651.165483105578 -0.051964813363 -651.169000897011 -0.003517791434 -651.169385589649 -0.000384692637 -651.169499249674 -0.000113660025 -651.169507299634 -0.000008049960 -651.169523709317 -0.000016409684 -651.169523788327 -0.000000079010 -651.169523855721 -0.000000067394 -651.169523912044 -0.000000056323 -651.169523933097 -0.000000021054 -651.169523934042 -0.000000000945 -651.169523934083 -0.000000000041 -651.169523934092 -0.000000000009 -651.169523934106 -0.000000000014 -651.169523934 18 6.480397391191e+02 -3.190875302525e+03 1.056177245410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 6.28D+02 1.48D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 2.06D+02 2.21D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 6.42D-01 6.65D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 4.14D-04 1.66D-03. 55 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 4.60D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 3.91D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 8.99D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.952 -10.604 155.630 -0.917 1.343 67.870 432.070 -51.087 304.424 -1.019 -2.206 108.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1134.100S 2018-01-12T03:23:27.000+01:00 -18.81146 -18.78731 -18.75437 -9.99010 -9.97840 -9.97538 -9.94060 -9.93921 -9.93448 -9.93271 -9.92557 -9.92190 -9.91607 -9.91307 -0.99445 -0.95926 -0.94363 -0.79782 -0.75020 -0.70311 -0.70260 -0.64512 -0.62902 -0.60139 -0.55979 -0.54103 -0.52405 -0.49246 -0.45931 -0.45469 -0.42851 -0.42309 -0.41059 -0.40198 -0.38999 -0.38497 -0.37780 -0.36415 -0.36221 -0.35635 -0.34818 -0.33938 -0.33116 -0.32680 -0.30184 -0.29746 -0.26824 -0.24948 -0.21323 -0.20225 -0.19931 -0.09560 -0.07475 -0.02773 0.00653 0.02706 0.05569 0.07736 0.08921 0.09526 0.10373 0.11053 0.11966 0.12457 0.13560 0.14581 0.14919 0.15413 0.16975 0.18084 0.18637 0.18796 0.20209 0.21835 0.22518 0.22800 0.23234 0.23421 0.24583 0.25541 0.26695 0.26999 0.28209 0.28549 0.29297 0.30550 0.30947 0.31726 0.32928 0.33851 0.36140 0.36585 0.37081 0.37730 0.38404 0.38667 0.40861 0.41945 0.42997 0.44494 0.44718 0.45203 0.47172 0.48088 0.49636 0.51489 0.52819 0.55262 0.55454 0.57524 0.61011 0.61269 0.63745 0.65712 0.70013 0.71776 0.72474 0.73972 0.76123 0.79074 0.82822 0.83910 0.84966 0.85336 0.87308 0.88881 0.92022 0.93015 0.96379 0.97025 0.98856 1.00616 1.03256 1.03691 1.04568 1.05977 1.10158 1.10461 1.11975 1.15822 1.17804 1.18384 1.20323 1.27892 1.30996 1.32412 1.39212 1.67502 1.71587 1.73948 22.25725 22.45949 22.49112 22.51889 22.56679 22.57679 22.60717 22.65099 22.69477 22.70586 22.77633 41.50858 41.53607 41.55251 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 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.284420 -0.419139 -0.213445 0.376616 -0.014354 0.245879 -0.587729 0.446125 -0.506387 -0.326750 -0.205114 -0.221742 -0.735944 -0.517930 0.244368 0.296726 0.230601 0.258606 0.163505 0.369305 0.234764 0.227771 0.228627 0.213146 0.262256 0.234658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.284420 -0.049833 -0.213445 0.376616 -0.014354 0.245879 -0.343361 0.446125 -0.209661 -0.096149 0.053492 -0.058237 -0.044782 0.192129 0.00000 -2.79544475e+00 1.90664303e-02 3.07213114e-01 2.09951658e+02 -1.06035960e+01 1.55629974e+02 -9.17262823e-01 1.34304645e+00 6.78695543e+01 -4.9428 -0.0005 -0.0002 0.0004 1.3268 6.2521 60.6035 66.0028 82.2736 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 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|A|A|A|A|A|A 60.5591 65.9710 82.2543 101.2656 116.9302 143.8816 157.3442 183.1591 203.2981 213.4835 263.0086 300.1046 314.1769 335.1224 347.5656 378.9784 394.2252 472.8528 525.2389 551.7251 575.7414 604.8578 660.3525 675.6893 752.1278 776.8583 818.6890 885.2895 893.2592 920.4427 923.1224 981.9407 991.9304 998.9919 1035.8204 1043.9031 1112.5599 1112.9267 1138.2189 1156.8362 1192.6556 1223.0767 1249.4478 1283.5626 1303.4207 1323.8536 1374.0826 1397.6231 1404.4242 1426.0639 1442.3138 1454.9963 1456.8721 1461.1561 1471.5412 1479.9583 1580.0511 1604.2348 1615.5122 1653.9373 2858.7302 2969.4679 2980.5131 3043.4097 3070.1349 3086.7375 3091.6816 3095.4754 3121.0661 3133.2553 3168.2463 3433.3821 2.5049 3.0826 3.4270 2.2261 2.8020 1.5823 4.5124 1.7473 2.3710 2.5773 3.6787 3.1610 4.8590 5.2486 3.8531 5.9363 5.0321 5.0158 1.3306 5.1373 2.6525 3.6386 4.8610 5.3818 3.7534 5.3631 1.6776 2.0202 2.9916 1.9360 1.4296 1.3220 1.8543 2.0027 3.1060 1.5548 1.7015 1.6493 2.1060 1.4294 2.0904 1.8920 1.6158 1.3382 1.2970 3.4414 1.5817 1.2976 4.3242 1.6239 1.8648 2.0919 1.0517 1.2857 1.1255 1.0564 6.5950 6.3706 6.8586 5.7723 1.0845 1.0369 1.0348 1.0968 1.0925 1.0951 1.0973 1.0911 1.0912 1.1049 1.0922 1.0648 0.0054 0.0079 0.0137 0.0135 0.0226 0.0193 0.0658 0.0345 0.0577 0.0692 0.1499 0.1677 0.2826 0.3473 0.2742 0.5023 0.4608 0.6608 0.2163 0.9214 0.5180 0.7843 1.2489 1.4477 1.2510 1.9070 0.6625 0.9329 1.4064 0.9664 0.7177 0.7510 1.0749 1.1776 1.9634 0.9982 1.2409 1.2036 1.6075 1.1270 1.7519 1.6676 1.4862 1.2990 1.2983 3.5535 1.7595 1.4934 5.0251 1.9457 2.2856 2.6092 1.3152 1.6173 1.4360 1.3632 9.7009 9.6597 10.5464 9.3032 5.2217 5.3872 5.4159 5.9854 6.0670 6.1478 6.1796 6.1599 6.2625 6.3910 6.4591 7.3957 4.8485 2.1245 1.1379 1.5913 5.6115 3.5248 3.5701 3.3600 2.3662 0.7785 7.5793 3.5380 6.5946 3.2421 1.6766 1.7078 2.6004 13.0254 87.8200 15.1459 14.8288 20.5906 21.1580 17.0243 4.6172 9.3134 2.4683 43.2953 27.0829 7.1686 9.7777 27.1209 11.5175 21.8327 30.4510 0.9801 6.7853 5.8106 81.4470 19.8123 216.0285 17.2621 148.0067 14.7504 4.4564 116.1173 13.2649 18.5312 23.0841 2.4414 132.4205 25.3887 10.0348 17.9511 7.8312 23.2513 148.5908 43.7628 196.6948 2.6769 126.5930 34.9555 76.0585 18.6112 3.5431 5.8973 34.9207 49.7076 7.0180 14.4392 3.9542 69.8108 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.02 -0.11 -0.01 0.00 -0.06 -0.01 0.03 0.11 -0.01 0.00 -0.05 -0.01 0.00 -0.07 -0.01 0.00 -0.08 0.00 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.05 -0.01 0.00 -0.03 0.01 -0.01 0.01 0.00 0.02 0.05 0.01 -0.01 0.07 0.12 -0.09 0.20 0.00 0.01 -0.01 -0.01 0.02 -0.05 -0.02 0.00 -0.02 0.03 0.00 0.01 0.00 0.02 0.05 -0.01 0.02 -0.05 0.05 -0.01 0.09 -0.01 -0.01 0.10 -0.02 -0.01 0.07 0.59 -0.10 0.18 -0.03 -0.22 0.62 -0.09 -0.01 0.00 0.03 0.00 0.10 0.00 0.00 -0.07 -0.02 -0.02 0.16 0.01 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