Gaussian 09 GINC-KIMIK2033 CBGUSER 000167641 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1466999999999 0 1 AuxInfo=1/0/N:12,13,18,9,11,16,17,7,8,10,15,14,5,6,4,1,2,3/E:(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:27O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s8;s9;s11s12;s4s5s6;s2s3s8;s5;s6;s16s17;s9;s11;s12;s13;s4;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4265.inp" -scrdir="/scratch/" chk=000167641.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167641 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 16 16 17 17 18 10 15 27 15 10 14 23 14 16 14 17 8 9 10 11 15 12 19 13 20 13 21 22 18 24 18 25 26 1.2402 1.3603 0.9811 1.2337 1.4007 1.4165 1.0174 1.341 1.3492 1.3411 1.3491 1.3948 1.3949 1.4571 1.3948 1.4572 1.395 1.0871 1.3949 1.0869 1.3947 1.0861 1.0861 1.3798 1.0848 1.3801 1.0848 1.0817 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 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 15 10 10 14 14 14 8 8 9 7 7 11 7 7 12 1 1 4 8 8 13 9 9 13 11 11 12 4 4 5 2 2 3 5 5 18 6 6 18 16 16 17 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 14 23 23 16 17 9 10 10 11 15 15 12 19 19 4 7 7 13 20 20 13 21 21 12 22 22 5 6 6 3 8 8 18 24 24 18 25 25 17 26 26 111.851 128.4055 117.5803 114.0138 114.4662 114.4669 119.9992 121.3052 118.6955 120.0041 121.2895 118.7064 119.9958 120.7144 119.2898 125.2492 118.9623 115.7776 119.9992 121.8244 118.171 120.0018 120.0046 119.9935 119.9998 120.0222 119.9777 116.0419 116.0318 127.9263 122.3104 112.3646 125.3251 123.7493 115.2956 120.9551 123.7496 115.2957 120.9547 115.6417 122.1852 122.1732 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 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 27 27 14 14 23 23 10 10 23 23 16 16 14 14 17 17 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 11 11 7 7 19 19 8 8 20 20 9 9 21 21 5 5 24 24 6 6 25 25 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 15 15 10 10 10 10 14 14 14 14 14 14 16 16 14 14 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 3 8 1 7 1 7 5 6 5 6 4 6 18 24 4 5 18 25 11 15 11 15 12 19 12 19 1 4 1 4 13 20 13 20 2 3 2 3 13 21 13 21 12 22 12 22 11 22 11 22 17 26 17 26 16 26 16 26 -0.0233 -179.9756 -0.0081 -178.7851 179.7583 0.9814 -179.9965 0.0017 0.2301 -179.7716 -179.9857 0.0163 0.0071 179.9959 179.9788 -0.0232 0.0073 -179.9949 -0.0101 179.9969 179.9528 -0.0401 0.0029 -179.9876 -179.961 0.0486 91.1812 -89.9604 -88.8554 90.003 0.016 179.1584 -179.9909 -0.8484 149.9435 -30.007 -30.0495 149.9999 -0.0015 -179.9471 179.989 0.0435 -0.0147 179.7988 -179.1881 0.6253 0.0074 -179.8061 179.953 0.1395 -0.02 179.9964 179.9918 0.0083 0.0123 179.9958 -179.9854 -0.0018 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-06 138 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7090 LenP2D= 23550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.65D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00376 0.00543 0.01055 0.01607 0.01919 0.01958 0.02110 0.02156 0.02157 0.02158 0.02169 0.02220 0.02233 0.02328 0.02354 0.02358 0.02380 0.02410 0.02429 0.02692 0.04516 0.04772 0.06025 0.15094 0.15859 0.15959 0.15984 0.15999 0.16006 0.16020 0.16060 0.16111 0.21454 0.22002 0.22094 0.22463 0.22873 0.23209 0.24238 0.24547 0.24937 0.25081 0.25195 0.25478 0.27887 0.31805 0.35068 0.35162 0.35262 0.35276 0.35420 0.35496 0.35567 0.35864 0.38313 0.42190 0.42668 0.44154 0.44784 0.44923 0.46067 0.46489 0.46848 0.46907 0.47716 0.48612 0.50814 0.52007 0.52549 0.54608 0.55854 0.56981 0.85085 0.88797 RFO step: Lambda=-4.39595882D-09. 1 2 0.00068838 0.00000023 0.00000012 0.00000007 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 R27 R28 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 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 2.37256 2.65627 1.87965 2.37064 2.65469 2.64853 1.93597 2.60610 2.56958 2.57773 2.57923 2.69978 2.67684 2.88381 2.68660 2.81735 2.66636 2.06855 2.66002 2.06504 2.67307 2.06968 2.06900 2.67513 2.07018 2.67018 2.07054 2.06440 1.89251 2.27614 2.04455 1.95295 2.02444 2.01575 2.07482 2.19125 2.01582 2.08849 2.10924 2.08416 2.11246 2.07063 2.10009 2.19354 2.10498 1.97904 2.10721 2.06773 2.10814 2.09409 2.09011 2.09898 2.08873 2.09447 2.09987 1.96464 2.10860 2.20987 2.11270 1.96160 2.20881 2.13540 2.02554 2.12225 2.14675 2.01516 2.12127 2.03401 2.12418 2.12498 -0.01520 3.11430 -0.13287 3.12264 -3.11268 0.14283 -3.01454 0.13888 -0.02805 3.12537 3.14030 -0.01396 -0.00140 3.14077 -3.13721 0.01800 -0.00701 3.13741 -0.02997 3.05656 -3.11433 -0.02780 0.03520 -3.10054 3.12521 -0.01053 2.03979 -1.20929 -1.04629 1.98782 0.00406 3.13023 -3.08327 0.04291 3.08752 -0.06697 -0.10900 3.01969 -0.01413 3.13228 3.12151 -0.01526 0.01734 -3.14005 -3.10848 0.01731 -0.01244 -3.13818 3.12430 -0.00144 0.01053 -3.13617 -3.13168 0.00481 -0.00610 3.14060 3.13250 -0.00399 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 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 0.00001 0.00000 0.00000 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 -0.00005 -0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00006 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00010 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00009 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00005 0.00051 0.00056 0.00028 0.00034 -0.00039 -0.00045 -0.00018 -0.00024 0.00000 0.00006 0.00002 0.00004 -0.00004 -0.00011 0.00008 0.00001 0.00006 0.00018 0.00021 0.00033 -0.00005 -0.00002 -0.00018 -0.00015 -0.00025 -0.00029 -0.00010 -0.00015 -0.00006 0.00000 -0.00018 -0.00012 0.00032 0.00038 0.00044 0.00050 0.00004 -0.00001 0.00001 -0.00004 0.00005 0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00005 -0.00004 -0.00001 -0.00006 -0.00003 -0.00001 -0.00004 0.00006 0.00003 0.00000 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00012 0.00012 0.00001 0.00001 -0.00026 -0.00025 -0.00016 -0.00015 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00000 -0.00005 0.00007 0.00001 0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00007 0.00008 0.00014 0.00014 0.00010 0.00010 0.00003 -0.00004 0.00001 -0.00005 0.00021 0.00018 0.00023 0.00020 -0.00011 0.00003 -0.00012 0.00002 -0.00011 0.00000 -0.00004 0.00006 0.00015 0.00004 0.00000 -0.00010 -0.00010 -0.00009 0.00001 0.00002 0.00010 0.00009 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00008 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00013 -0.00013 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00010 0.00006 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00007 0.00063 0.00068 0.00029 0.00035 -0.00066 -0.00071 -0.00035 -0.00040 0.00000 0.00006 0.00007 -0.00001 -0.00004 -0.00010 0.00002 0.00009 0.00007 0.00020 0.00018 0.00031 -0.00001 0.00002 -0.00011 -0.00007 -0.00011 -0.00015 -0.00001 -0.00005 -0.00003 -0.00004 -0.00017 -0.00017 0.00053 0.00057 0.00067 0.00070 -0.00008 0.00001 -0.00011 -0.00002 -0.00006 0.00001 -0.00005 0.00002 0.00011 0.00004 0.00002 -0.00005 -0.00014 -0.00010 -0.00005 -0.00001 0.00009 0.00005 0.00002 -0.00002 2.37255 2.65628 1.87964 2.37066 2.65465 2.64851 1.93596 2.60610 2.56959 2.57774 2.57921 2.69976 2.67687 2.88390 2.68662 2.81731 2.66636 2.06855 2.66000 2.06504 2.67308 2.06968 2.06900 2.67512 2.07018 2.67019 2.07054 2.06440 1.89249 2.27617 2.04451 1.95299 2.02444 2.01575 2.07481 2.19138 2.01569 2.08848 2.10926 2.08416 2.11247 2.07065 2.10005 2.19357 2.10488 1.97910 2.10723 2.06770 2.10815 2.09409 2.09012 2.09897 2.08872 2.09449 2.09986 1.96466 2.10859 2.20987 2.11267 1.96163 2.20882 2.13540 2.02553 2.12226 2.14676 2.01516 2.12126 2.03401 2.12420 2.12496 -0.01517 3.11437 -0.13224 3.12332 -3.11238 0.14318 -3.01520 0.13817 -0.02840 3.12497 3.14030 -0.01390 -0.00133 3.14076 -3.13725 0.01790 -0.00699 3.13749 -0.02990 3.05676 -3.11416 -0.02749 0.03518 -3.10052 3.12511 -0.01060 2.03967 -1.20944 -1.04630 1.98777 0.00403 3.13020 -3.08344 0.04274 3.08805 -0.06640 -0.10833 3.02040 -0.01421 3.13230 3.12140 -0.01528 0.01728 -3.14004 -3.10853 0.01733 -0.01233 -3.13814 3.12432 -0.00148 0.01039 -3.13627 -3.13172 0.00480 -0.00602 3.14065 3.13251 -0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002635 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.114148e-08 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 R27 R28 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 16 16 17 17 18 10 15 27 15 10 14 23 14 16 14 17 8 9 10 11 15 12 19 13 20 13 21 22 18 24 18 25 26 1.2555 1.4056 0.9947 1.2545 1.4048 1.4015 1.0245 1.3791 1.3598 1.3641 1.3649 1.4287 1.4165 1.526 1.4217 1.4909 1.411 1.0946 1.4076 1.0928 1.4145 1.0952 1.0949 1.4156 1.0955 1.413 1.0957 1.0924 -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 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 15 10 10 14 14 14 8 8 9 7 7 11 7 7 12 1 1 4 8 8 13 9 9 13 11 11 12 4 4 5 2 2 3 5 5 18 6 6 18 16 16 17 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 14 23 23 16 17 9 10 10 11 15 15 12 19 19 4 7 7 13 20 20 13 21 21 12 22 22 5 6 6 3 8 8 18 24 24 18 25 25 17 26 26 108.4326 130.413 117.1439 111.8957 115.9921 115.4938 118.8785 125.5495 115.498 119.6614 120.8504 119.4138 121.0349 118.6382 120.3261 125.6807 120.6066 113.3905 120.7341 118.4722 120.7877 119.9824 119.7544 120.2625 119.6756 120.0043 120.3139 112.5659 120.8139 126.6163 121.0489 112.3917 126.5553 122.3491 116.0549 121.5959 123.0 115.4599 121.5399 116.5403 121.7066 121.7524 -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 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 27 27 14 14 23 23 10 10 23 23 16 16 14 14 17 17 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 11 11 7 7 19 19 8 8 20 20 9 9 21 21 5 5 24 24 6 6 25 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 15 15 10 10 10 10 14 14 14 14 14 14 16 16 14 14 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 3 8 1 7 1 7 5 6 5 6 4 6 18 24 4 5 18 25 11 15 11 15 12 19 12 19 1 4 1 4 13 20 13 20 2 3 2 3 13 21 13 21 12 22 12 22 11 22 11 22 17 26 17 26 16 26 16 -0.871 178.4362 -7.6128 178.9139 -178.3433 8.1834 -172.7206 7.9573 -1.6074 179.0705 179.9257 -0.7996 -0.0801 179.9531 -179.7487 1.0312 -0.4017 179.7602 -1.717 175.1281 -178.4383 -1.5931 2.0167 -177.6481 179.0615 -0.6033 116.8711 -69.2871 -59.9481 113.8937 0.2324 179.3492 -176.6584 2.4584 176.9018 -3.8372 -6.2453 173.0157 -0.8098 179.4666 178.8494 -0.8743 0.9937 -179.9117 -178.1026 0.9921 -0.7128 -179.8046 179.0095 -0.0823 0.6032 -179.6895 -179.4318 0.2755 -0.3497 179.9431 179.4788 -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 0 0 0 234.1466999999999 AuxInfo=1/0/N:12,13,18,9,11,16,17,7,8,10,15,14,5,6,4,1,2,3/E:(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:27O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s8;s9;s11s12;s4s5s6;s2s3s8;s5;s6;s16s17;s9;s11;s12;s13;s4;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.799266 0.000000 2.976797 2.273008 0.000000 2.346256 4.514690 3.396410 0.000000 4.310482 6.136186 5.123229 2.339397 0.000000 2.748410 6.157041 4.381118 2.339318 2.409879 0.000000 2.326168 3.589454 2.955769 2.420740 4.733028 4.317928 0.000000 3.223699 2.341391 2.392568 3.286065 5.461937 5.188298 1.394796 0.000000 3.171764 4.713287 4.328572 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6.873058 6.362307 7.216489 0.000000 5.648445 2.316930 3.948114 5.305922 7.053934 7.547179 3.445222 2.167169 3.908997 4.788558 1.092773 3.436911 2.179506 6.620440 2.696543 8.376279 8.788926 9.217331 5.003203 0.000000 5.077982 6.082855 6.254456 5.541672 7.635696 7.422560 3.448710 3.929765 2.173529 4.662732 3.434776 1.095225 2.182180 6.842378 5.418499 8.915225 8.739873 9.470552 2.507270 4.347572 0.000000 6.153755 4.754256 5.843215 6.202523 8.184081 8.422565 3.943106 3.449780 3.440680 5.464268 2.172900 2.182433 1.094867 7.601874 4.686528 9.541233 9.745236 10.309772 4.349084 2.514542 2.519100 0.000000 3.242391 4.202672 2.855018 1.024470 2.335444 3.265719 2.530954 2.975105 3.553020 2.082350 4.163470 4.588853 4.838247 2.021077 3.055538 3.692452 4.328678 4.558878 3.889169 4.837683 5.483708 5.852042 0.000000 6.350504 7.596121 5.937426 4.399852 2.087495 3.886260 6.771464 7.182653 7.709023 5.754056 8.392476 8.837605 9.142437 3.305258 6.716368 1.095494 3.420075 2.197520 7.716599 8.883020 9.624684 10.117906 4.329717 0.000000 4.648233 8.493127 6.225737 4.483927 3.871847 2.085455 6.536334 7.449540 7.269212 5.018978 8.830613 8.672534 9.372638 3.286586 7.217239 3.420314 1.095681 2.194717 6.876668 9.578687 9.328586 10.464584 5.291711 4.363296 0.000000 6.362842 8.961250 6.881761 5.213075 3.420895 3.429222 7.628726 8.308931 8.496048 6.263384 9.661302 9.813786 10.339845 3.814381 7.876747 2.196119 2.194224 1.092432 8.262534 10.277785 10.539255 11.398915 5.627001 2.563732 2.561041 0.000000 5.788273 0.994668 2.370848 5.023799 6.047462 6.750882 4.484309 3.259827 5.699764 4.972529 3.718112 5.968716 5.125292 5.866359 1.961973 7.112529 7.706729 7.919434 6.630913 3.274009 7.043285 5.739143 4.599994 7.505877 8.503070 8.844646 0.000000 0.8490552 0.2381155 0.2080652 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7062 LenP2D= 23387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.39D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -851.175724232013 -850.779487337563 0.396236894450 -851.256576950586 -0.477089613024 -851.493070118756 -0.236493168170 -851.503871798452 -0.010801679696 -851.524677293309 -0.020805494857 -851.526629507616 -0.001952214307 -851.526901157572 -0.000271649956 -851.526936774321 -0.000035616748 -851.526951487452 -0.000014713132 -851.526954058061 -0.000002570609 -851.527025142721 -0.000071084660 -851.527025290808 -0.000000148087 -851.527025491204 -0.000000200396 -851.527025610104 -0.000000118900 -851.527025624562 -0.000000014459 -851.527025625299 -0.000000000737 -851.527025625422 -0.000000000123 -851.527025625443 -0.000000000020 -851.527025625437 0.000000000005 -851.527025625 20 8.488793063315e+02 -4.440512765314e+03 1.514806759343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59007531e-02 2.67822781e-01 1.59058601e+00 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007506378 0.003018229 -0.025113884 -0.021614116 -0.010322518 0.023568154 0.024283870 -0.012979856 -0.017151626 0.009462837 0.000531038 0.009705314 -0.000833017 0.001110937 0.018386116 0.008520902 -0.001156301 -0.015430688 -0.005641462 0.007528486 0.011977409 -0.010244031 -0.004561420 0.006257860 0.000855836 0.010925414 -0.000569714 0.022265176 -0.005449286 -0.007861641 -0.017444123 0.001294639 0.003988174 -0.003564350 0.011089023 -0.000245724 -0.010907006 0.000151153 0.002500375 -0.041786660 0.002737421 -0.010551766 0.004026676 0.005627685 -0.004749722 0.003366548 0.001440709 0.031643783 -0.002544574 -0.001314961 -0.029163596 0.018708180 -0.002088921 -0.000543449 0.005018403 0.002677637 -0.001426260 0.001636846 -0.006425874 0.000963469 -0.001879314 0.006013606 0.000438758 -0.005867573 0.000684918 0.001641822 -0.001440490 0.000415930 0.005956876 0.004045908 -0.000032979 0.006834215 0.002808220 -0.000723134 -0.007615773 0.006780077 -0.000719532 -0.000105868 0.004480859 -0.009472044 -0.003332616 0.041786660 0.011142199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.549129299335 -851.549142707823 -0.000013408488 -851.549142428990 0.000000278833 -851.549142812318 -0.000000383327 -851.549142840918 -0.000000028600 -851.549142850556 -0.000000009638 -851.549142850847 -0.000000000291 -851.549142850894 -0.000000000046 -851.549142850861 0.000000000033 -851.549142851 9 8.476795358385e+02 -4.401858100348e+03 1.496158805065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.819801 -18.775990 -18.747318 -14.047017 -14.017963 -14.011803 -10.049872 -10.019315 -10.016052 -9.962519 -9.959629 -9.950380 -9.946638 -9.933431 -9.931639 -9.930182 -9.930145 -9.928407 -1.026442 -0.964188 -0.945206 -0.930627 -0.856695 -0.828432 -0.806855 -0.730789 -0.718972 -0.707184 -0.637945 -0.617306 -0.610286 -0.574956 -0.561836 -0.537601 -0.511178 -0.495361 -0.469315 -0.457982 -0.447488 -0.431911 -0.426399 -0.421935 -0.410269 -0.406419 -0.400102 -0.389904 -0.377577 -0.366695 -0.355033 -0.352984 -0.342608 -0.336359 -0.327968 -0.293065 -0.291087 -0.285024 -0.268960 -0.254657 -0.252777 -0.245107 -0.221631 -0.214047 -0.195898 -0.106345 -0.083060 -0.076543 -0.061295 -0.013990 -0.011300 0.031189 0.067121 0.068799 0.084666 0.089106 0.112559 0.114769 0.120434 0.121029 0.124644 0.137480 0.142932 0.149519 0.168120 0.177307 0.187865 0.194675 0.207850 0.216381 0.225214 0.235044 0.240102 0.248360 0.251600 0.253377 0.265672 0.269443 0.280764 0.283496 0.302948 0.304291 0.313357 0.318564 0.321745 0.331965 0.345520 0.349492 0.351587 0.357900 0.360023 0.363671 0.379724 0.385534 0.392346 0.394806 0.398341 0.405411 0.413702 0.425559 0.427057 0.431537 0.448653 0.454151 0.460350 0.487631 0.502051 0.513693 0.525892 0.537224 0.549795 0.555591 0.578594 0.592495 0.597861 0.603815 0.610110 0.611450 0.632308 0.652560 0.657686 0.667767 0.678563 0.691624 0.704536 0.721135 0.733850 0.771770 0.775188 0.789172 0.816848 0.820700 0.831120 0.846876 0.861165 0.892261 0.904526 0.909575 0.918293 0.943417 0.977285 0.988947 1.025905 1.032843 1.036773 1.079925 1.091518 1.121813 1.127279 1.157994 1.183873 1.199841 1.218683 1.256050 1.314603 1.383322 1.431596 1.454256 1.477797 1.610605 1.680096 1.756720 22.258800 22.360453 22.420692 22.472044 22.504689 22.531109 22.554227 22.574242 22.645928 22.653368 22.677210 22.761509 31.452510 31.513740 31.521525 41.456545 41.528814 41.565398 29.116157 29.116694 29.116709 22.043660 22.045804 22.045395 15.956127 15.956626 15.957483 15.955858 15.955806 15.953831 15.953073 15.955645 15.954148 15.955456 15.954530 15.955012 2.502521 2.391429 2.849193 1.999434 2.051272 2.109667 1.530772 1.719681 1.671134 1.687299 1.760449 1.712709 1.694653 1.579241 1.695254 1.677694 1.445042 1.349452 1.591724 1.675043 1.344635 1.468808 1.748468 1.738542 1.497518 1.310103 1.525696 1.592980 1.411256 1.795340 1.895076 1.887857 1.308173 1.648859 1.567717 1.586617 1.528703 2.222570 1.840605 1.398599 1.284246 2.398615 1.890785 2.096900 2.209422 1.838354 1.711973 1.816867 1.522679 2.082884 1.969712 1.605151 1.349526 2.092446 1.891803 1.631103 1.432873 1.345443 1.192242 1.505927 1.279181 1.927123 1.957121 1.744020 1.964013 1.527696 1.351904 1.456797 1.906563 1.229521 1.458733 1.668624 1.599429 1.219022 1.482946 1.342740 1.440460 1.897533 1.825483 1.376423 1.495773 1.444138 1.865456 1.620891 1.328936 1.901700 1.911948 1.900979 1.601357 1.668674 1.523469 2.152889 1.962775 1.845270 2.239037 1.977047 1.998385 2.328642 1.848842 1.935134 2.237089 2.322185 2.510983 2.276939 1.932882 2.031971 3.012540 1.709006 2.706792 2.598045 2.191502 2.927887 2.267746 2.477233 2.621374 2.050373 2.430865 2.806569 2.311260 2.155801 2.422468 2.104787 2.203830 2.430533 2.396815 2.438346 2.523608 2.540547 2.609635 2.652385 2.853343 2.833978 2.661041 2.719439 2.750732 2.872025 2.718691 2.870684 2.794809 2.779026 2.710349 2.995152 2.852537 2.745634 3.001220 2.849660 2.732491 2.713078 2.793566 2.854948 2.870771 2.777837 2.855752 3.274451 2.768506 3.301155 4.043969 3.196661 3.673906 4.843233 5.094554 5.243633 57.410551 57.404585 57.400936 57.405179 57.399055 57.400422 57.404443 57.399305 57.387985 57.395050 57.398134 57.383522 80.072499 80.074218 80.069668 105.852564 105.843536 105.841814 8.476795358385D+02 PT3429.200S Sat Sep 9 14:17:01 2017 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 27 O O O N N N C 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 1.13256 0.85910 0.98176 0.86087 1.32015 0.99801 1.04558 0.40941 0.35314 0.21106 1.13236 0.85938 0.95233 0.89282 1.19928 1.00801 1.23869 0.43452 0.23674 0.48565 1.13254 0.85912 0.97564 0.86842 1.05186 1.27583 1.04402 0.24121 0.42436 0.36190 1.15917 0.83107 0.83183 0.72187 0.96705 1.14652 1.00780 0.10713 0.44007 0.14748 1.15976 0.83033 0.88926 0.73801 1.00360 0.86424 1.05771 0.07359 0.27494 0.19441 1.15979 0.83025 0.89687 0.73334 0.97495 0.87000 1.07492 -0.01275 0.27872 0.17919 1.17437 0.81377 0.75392 0.47785 0.89688 0.91471 0.77978 -0.07075 -0.07700 0.15657 1.17433 0.81389 0.75008 0.48249 0.91078 0.87704 0.82543 -0.09325 -0.02483 0.18670 1.17440 0.81400 0.75610 0.55308 0.90615 0.92199 0.78059 0.08768 0.14360 0.21572 1.17451 0.81396 0.78820 0.29731 0.88979 0.74837 0.84894 0.10162 0.15878 0.05687 1.17440 0.81398 0.75632 0.56233 0.89969 0.94508 0.75907 0.09367 0.09706 0.21179 1.17444 0.81412 0.76000 0.52660 0.90014 0.93326 0.76239 0.02978 0.12241 0.19562 1.17441 0.81414 0.75607 0.53527 0.92526 0.90456 0.77704 0.15347 -0.03000 0.20901 1.17439 0.81437 0.78582 0.24478 0.85623 0.80368 0.88054 -0.03011 0.18634 0.20326 1.17463 0.81377 0.80383 0.25790 0.81963 0.88151 0.74094 0.11983 0.14169 0.15528 1.17447 0.81417 0.77533 0.47832 0.86968 0.74517 0.95476 0.09278 0.20393 0.16151 1.17447 0.81416 0.77747 0.47613 0.87413 0.73979 0.95352 0.08111 0.20367 0.16397 1.17436 0.81425 0.75740 0.47273 0.94199 0.78813 0.89727 0.15654 0.23276 -0.07009 0.51244 0.22205 0.51085 0.20555 0.51445 0.24522 0.51454 0.24542 0.48708 0.16642 0.51527 0.23585 0.51454 0.23238 0.51061 0.25137 0.47109 0.13940 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 27 O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.171643 -0.439797 -0.234914 -0.359997 -0.085849 0.014715 0.179887 0.097344 -0.353305 0.121669 -0.313408 -0.218752 -0.219240 0.080691 0.090990 -0.270097 -0.258428 -0.165325 0.265513 0.283595 0.240325 0.240038 0.346505 0.248878 0.253074 0.238021 0.389510 0.00000 -2.35585264e-01 -3.63119818e-02 1.48035481e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5988 -0.0923 3.7627 3.8112 -68.6967 -92.3194 -111.8687 -3.8147 -0.6521 -0.9127 22.2649 -1.3578 -20.9071 -3.8147 -0.6521 -0.9127 78.5893 -33.1185 4.3953 -45.0714 6.3159 9.2634 8.5103 -15.5214 4.8417 -0.6155 -4198.6189 -836.6983 -590.1253 -87.9487 -6.2245 102.8166 60.9215 76.2116 131.3477 -1008.3226 -934.8865 -281.0625 20.0998 19.2305 21.3594 0 -851.5491429 3.916E-9 7.872E-6 16.5533753,-1.0094587,-15.5439166,-2.8361287,-0.4847988,-0.6785914 C01 [X(C12H9N3O3)] -0.2355853 -0.036312 1.4803548 @ -0.000007623 -0.000001890 0.000006221 -0.000014886 -0.000021059 0.000007096 0.000000357 -0.000004752 0.000000854 -0.000001022 -0.000013684 0.000000292 -0.000001644 0.000003340 0.000002562 0.000000478 -0.000004739 0.000003236 -0.000017719 -0.000017370 0.000006206 0.000013368 -0.000011062 -0.000007209 0.000006353 0.000005300 -0.000002012 0.000023624 0.000014132 -0.000005519 -0.000006764 0.000005406 0.000003564 0.000002400 0.000004431 0.000003485 -0.000003918 -0.000008500 -0.000002413 0.000003974 0.000014791 0.000000371 0.000011308 0.000034122 -0.000009177 0.000003129 -0.000004555 -0.000004182 -0.000002112 -0.000002055 -0.000003182 -0.000000889 0.000003162 0.000006030 -0.000003822 0.000000412 0.000000958 0.000000097 -0.000000692 -0.000002542 -0.000002081 -0.000000982 0.000000174 0.000000023 0.000000510 -0.000000071 -0.000004019 -0.000003311 -0.000005546 -0.000000147 0.000000413 0.000001680 0.000000700 0.000003449 0.000001296 -0.000000488 0.000002148 0.000000469 0.000001323 0.000003037 -0.000002640 234.1466999999999 AuxInfo=1/0/N:12,13,18,9,11,16,17,7,8,10,15,14,5,6,4,1,2,3/E:(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:27O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s8;s9;s11s12;s4s5s6;s2s3s8;s5;s6;s16s17;s9;s11;s12;s13;s4;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000167641 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:12,13,18,9,11,16,17,7,8,10,15,14,5,6,4,1,2,3/E:(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:27O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s8;s9;s11s12;s4s5s6;s2s3s8;s5;s6;s16s17;s9;s11;s12;s13;s4;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5148.inp" -scrdir="/scratch/" chk=000167641-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 000167641 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000071 0.000023 0.057848 0.017018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.4706477483 198 468 198 63 63 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 27 27 27 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 0 234.1466999999999 AuxInfo=1/0/N:12,13,18,9,11,16,17,7,8,10,15,14,5,6,4,1,2,3/E:(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:27O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s8;s9;s11s12;s4s5s6;s2s3s8;s5;s6;s16s17;s9;s11;s12;s13;s4;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.348713 0.000000 3.599247 2.317012 0.000000 2.367953 4.658224 2.923020 0.000000 4.375514 5.966652 4.207426 2.312931 0.000000 2.938951 6.612776 4.439126 2.404924 2.450850 0.000000 2.419937 3.740149 2.979641 2.450396 4.697902 4.506130 0.000000 3.553828 2.407312 2.454454 3.232184 5.208073 5.414382 1.428661 0.000000 3.019864 4.854479 4.386144 3.447852 5.656354 5.316642 1.416525 2.449970 0.000000 1.255503 4.472413 2.863997 1.404799 3.679974 3.016736 1.526049 2.627748 2.489275 0.000000 4.751487 2.728736 3.694347 4.537017 6.462625 6.781409 2.464253 1.421685 2.816580 3.905332 0.000000 4.366695 5.018376 5.177383 4.688345 6.820991 6.697800 2.461358 2.834586 1.410977 3.812365 2.440052 0.000000 5.084753 4.135484 4.900574 5.132674 7.169860 7.332429 2.848243 2.459275 2.446742 4.369817 1.407623 1.414527 0.000000 3.049217 5.687672 3.700372 1.401539 1.379090 1.364075 3.822469 4.571483 4.754053 2.547665 5.907453 6.043347 6.533716 0.000000 3.964779 1.405639 1.254490 3.347906 4.907474 5.293619 2.539344 1.490878 3.823520 3.080871 2.515112 4.323610 3.813576 4.431709 0.000000 5.337083 7.147201 5.295119 3.556255 1.359763 2.791564 5.991673 6.527936 6.923907 4.846011 7.806665 8.131826 8.522066 2.322603 6.127647 0.000000 4.261568 7.683932 5.474847 3.613658 2.776991 1.364869 5.845930 6.690898 6.656379 4.372340 8.068813 8.033185 8.658856 2.307864 6.434131 2.405846 0.000000 5.347630 7.975211 5.895503 4.120840 2.431642 2.441345 6.537912 7.230579 7.416777 5.185327 8.580732 8.729776 9.248836 2.721963 6.850852 1.415619 1.412998 0.000000 2.843585 5.837495 5.062496 3.578055 5.704809 5.062455 2.165887 3.436937 1.094631 2.631321 3.910991 2.179168 3.441034 4.702934 4.699239 6.873058 6.362307 7.216488 0.000000 5.648444 2.316929 3.948113 5.305922 7.053934 7.547179 3.445221 2.167169 3.908996 4.788558 1.092773 3.436912 2.179506 6.620439 2.696542 8.376278 8.788925 9.217330 5.003204 0.000000 5.077981 6.082855 6.254456 5.541672 7.635696 7.422560 3.448710 3.929765 2.173529 4.662732 3.434777 1.095225 2.182179 6.842377 5.418499 8.915225 8.739873 9.470552 2.507270 4.347572 0.000000 6.153756 4.754256 5.843215 6.202524 8.184081 8.422566 3.943106 3.449780 3.440680 5.464269 2.172900 2.182434 1.094868 7.601874 4.686528 9.541234 9.745236 10.309772 4.349085 2.514543 2.519101 0.000000 3.242390 4.202673 2.855018 1.024470 2.335444 3.265719 2.530954 2.975105 3.553019 2.082349 4.163470 4.588853 4.838247 2.021076 3.055538 3.692452 4.328678 4.558877 3.889168 4.837683 5.483708 5.852043 0.000000 6.350504 7.596121 5.937427 4.399851 2.087494 3.886260 6.771463 7.182653 7.709023 5.754056 8.392476 8.837605 9.142436 3.305257 6.716368 1.095493 3.420074 2.197519 7.716599 8.883020 9.624683 10.117906 4.329717 0.000000 4.648234 8.493128 6.225738 4.483926 3.871848 2.085455 6.536334 7.449540 7.269213 5.018978 8.830612 8.672535 9.372638 3.286587 7.217240 3.420314 1.095682 2.194717 6.876668 9.578687 9.328587 10.464585 5.291711 4.363295 0.000000 6.362842 8.961250 6.881761 5.213074 3.420896 3.429222 7.628726 8.308931 8.496048 6.263384 9.661302 9.813787 10.339845 3.814381 7.876748 2.196120 2.194223 1.092433 8.262534 10.277784 10.539255 11.398916 5.627001 2.563732 2.561041 0.000000 5.788273 0.994668 2.370848 5.023799 6.047462 6.750882 4.484309 3.259828 5.699764 4.972529 3.718111 5.968717 5.125293 5.866358 1.961973 7.112529 7.706729 7.919434 6.630913 3.274008 7.043285 5.739144 4.599994 7.505877 8.503071 8.844646 0.000000 C12H9N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:12,13,18,9,11,16,17,7,8,10,15,14,5,6,4,1,2,3/E:(6,7)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,18.1/rA:27O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s8;s9;s11s12;s4s5s6;s2s3s8;s5;s6;s16s17;s9;s11;s12;s13;s4;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8490552 0.2381155 0.2080652 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= 8001 NPrTT= 42021 LenC2= 7062 LenP2D= 23387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.39D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -851.212659650972 -851.252300557464 -0.039640906492 -851.260314173186 -0.008013615722 -850.021584150901 1.238730022285 -851.462381291273 -1.440797140372 -851.400644436574 0.061736854699 -851.503965673321 -0.103321236747 -851.547186189009 -0.043220515689 -851.548637386730 -0.001451197721 -851.549049395353 -0.000412008623 -851.549071026973 -0.000021631619 -851.549120837959 -0.000049810987 -851.549118795930 0.000002042029 -851.549121394111 -0.000002598181 -851.549121404602 -0.000000010491 -851.549121457787 -0.000000053185 -851.549121463564 -0.000000005777 -851.549121464022 -0.000000000457 -851.549121464059 -0.000000000037 -851.549121464040 0.000000000019 -851.549121464 20 8.476796743345e+02 -4.401858415347e+03 1.496158971800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022978. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 5.08D+02 1.06D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 1.73D+02 2.80D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 9.20D-01 9.82D-02. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 7.11D-04 3.02D-03. 70 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 1.51D-07 2.94D-05. 18 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 1.06D-11 2.61D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 2.35D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.709 14.862 148.815 15.576 -10.442 101.637 429.665 25.482 303.998 50.621 -48.935 217.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1566.900S Sat Sep 9 14:23:45 2017 -18.81980 -18.77599 -18.74731 -14.04702 -14.01796 -14.01180 -10.04987 -10.01932 -10.01606 -9.96252 -9.95963 -9.95037 -9.94664 -9.93342 -9.93163 -9.93018 -9.93014 -9.92841 -1.02644 -0.96419 -0.94521 -0.93063 -0.85670 -0.82843 -0.80685 -0.73079 -0.71897 -0.70718 -0.63794 -0.61731 -0.61029 -0.57495 -0.56183 -0.53760 -0.51118 -0.49535 -0.46931 -0.45798 -0.44749 -0.43191 -0.42640 -0.42194 -0.41027 -0.40642 -0.40010 -0.38990 -0.37758 -0.36669 -0.35503 -0.35298 -0.34260 -0.33636 -0.32797 -0.29307 -0.29108 -0.28502 -0.26896 -0.25466 -0.25278 -0.24511 -0.22163 -0.21405 -0.19590 -0.10635 -0.08306 -0.07654 -0.06129 -0.01399 -0.01130 0.03119 0.06712 0.06880 0.08467 0.08912 0.11256 0.11477 0.12044 0.12103 0.12464 0.13748 0.14293 0.14952 0.16812 0.17731 0.18787 0.19470 0.20785 0.21634 0.22522 0.23505 0.24010 0.24836 0.25161 0.25342 0.26571 0.26944 0.28076 0.28355 0.30296 0.30428 0.31335 0.31855 0.32175 0.33197 0.34551 0.34948 0.35160 0.35791 0.36003 0.36367 0.37974 0.38554 0.39234 0.39482 0.39838 0.40540 0.41369 0.42554 0.42704 0.43156 0.44865 0.45415 0.46033 0.48761 0.50205 0.51368 0.52589 0.53722 0.54981 0.55557 0.57859 0.59249 0.59786 0.60380 0.61011 0.61144 0.63231 0.65257 0.65769 0.66776 0.67856 0.69160 0.70454 0.72113 0.73386 0.77176 0.77519 0.78916 0.81683 0.82071 0.83109 0.84687 0.86115 0.89225 0.90453 0.90957 0.91830 0.94340 0.97724 0.98898 1.02588 1.03286 1.03678 1.07997 1.09152 1.12184 1.12731 1.15799 1.18386 1.19983 1.21870 1.25604 1.31461 1.38330 1.43161 1.45426 1.47778 1.61061 1.68010 1.75675 22.25880 22.36045 22.42069 22.47205 22.50469 22.53111 22.55423 22.57424 22.64593 22.65337 22.67721 22.76151 31.45251 31.51374 31.52152 41.45655 41.52882 41.56540 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 27 O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.171644 -0.439817 -0.234905 -0.359932 -0.085803 0.014736 0.179726 0.097452 -0.353222 0.121604 -0.313417 -0.218776 -0.219229 0.080590 0.090993 -0.270045 -0.258455 -0.165347 0.265512 0.283596 0.240332 0.240020 0.346525 0.248877 0.253075 0.238034 0.389521 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 15 16 17 18 O O O N N N C C C C C C C C C C C C -0.171644 -0.050296 -0.234905 -0.013407 -0.085803 0.014736 0.179726 0.097452 -0.087710 0.121604 -0.029821 0.021556 0.020791 0.080590 0.090993 -0.021168 -0.005380 0.072687 0.00000 -2.79849286e-01 5.58444794e-01 -1.36312078e+00 2.44708700e+02 1.48616725e+01 1.48815299e+02 1.55759517e+01 -1.04419434e+01 1.01637051e+02 -5.6959 -5.0806 -0.0008 -0.0006 0.0003 0.6546 14.5780 25.0779 37.8625 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 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|A|A|A 14.0684 24.9321 37.8378 60.0614 76.0591 120.8877 137.6411 162.1156 218.9529 243.0979 259.9967 327.2851 362.3353 384.3049 399.3471 414.9873 482.8131 517.6052 530.8880 590.3060 597.9689 607.2630 621.0288 665.6469 685.6005 703.0666 718.5956 756.7939 774.7230 792.2499 793.2392 815.2799 842.7899 870.8775 902.6532 942.8269 957.2537 978.2797 978.8307 1000.0255 1007.5497 1037.3511 1053.0889 1080.3971 1086.8524 1116.8153 1161.3985 1180.0378 1194.3577 1239.7341 1264.0516 1279.1291 1316.1386 1346.8199 1378.8841 1388.0914 1424.5742 1429.1251 1472.6347 1485.6845 1530.1351 1551.6380 1573.3601 1601.7758 1627.3134 1639.4868 3138.8034 3139.6844 3141.8652 3153.9517 3167.6602 3184.9446 3186.3948 3521.7853 3530.9803 7.8475 5.6316 8.0527 7.4137 6.3365 4.9768 7.3298 6.5539 5.8274 6.3341 5.5781 8.9678 6.8172 7.2420 4.1056 3.2482 5.6661 2.6088 5.6770 1.8084 2.2471 5.1248 7.1909 6.0029 3.9493 2.6413 1.6512 6.3506 2.7636 1.8928 1.8908 2.3591 5.7328 5.9515 1.5246 8.7750 1.3768 1.4512 1.4016 5.3359 1.3557 2.9997 2.6698 1.9428 2.3009 1.8189 1.7686 1.0759 2.1338 3.0534 3.3163 1.5830 2.5641 1.8651 10.4423 1.6192 2.2914 2.7555 2.5525 2.7877 4.0460 4.6294 6.9477 6.1547 7.2478 8.8081 1.0865 1.0899 1.0933 1.0914 1.0973 1.0969 1.0993 1.0761 1.0642 0.0009 0.0021 0.0068 0.0158 0.0216 0.0429 0.0818 0.1015 0.1646 0.2205 0.2222 0.5660 0.5273 0.6302 0.3858 0.3296 0.7782 0.4118 0.9427 0.3713 0.4734 1.1135 1.6340 1.5671 1.0937 0.7692 0.5024 2.1430 0.9773 0.7000 0.7010 0.9239 2.3991 2.6594 0.7319 4.5958 0.7433 0.8183 0.7912 3.1440 0.8109 1.9019 1.7445 1.3361 1.6013 1.3367 1.4055 0.8827 1.7934 2.7650 3.1220 1.5260 2.6169 1.9933 11.6977 1.8382 2.7398 3.3158 3.2614 3.6253 5.5812 6.5668 10.1333 9.3038 11.3084 13.9491 6.3066 6.3299 6.3584 6.3963 6.4874 6.5559 6.5759 7.8635 7.8177 1.6030 0.2127 3.1131 0.4508 0.9342 2.9346 2.9505 1.7337 7.6493 1.7077 2.4086 6.3272 3.4478 13.1225 0.0167 11.1955 17.4397 7.6086 2.5579 104.7318 49.8793 10.9202 8.4223 3.3611 46.6635 32.2540 78.0709 8.8641 21.4068 25.0833 4.9023 80.2230 8.4185 18.4402 0.1178 6.2040 0.0351 0.5152 3.2650 266.2229 1.4145 21.2399 5.2870 13.2533 25.1087 79.4614 70.4048 0.0484 28.0588 126.7504 5.1352 29.8451 81.1679 6.0510 20.9925 9.3388 168.4106 263.6825 121.8268 683.9472 216.2515 67.5766 25.8705 23.8126 143.7976 241.5894 2.1068 17.5941 19.2143 9.6921 13.4685 8.7568 18.4053 26.7088 52.9255 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 0.28 0.14 -0.26 -0.04 0.31 -0.04 0.10 -0.13 0.04 0.02 -0.01 0.08 -0.11 -0.06 0.01 -0.01 0.01 0.02 0.06 -0.03 -0.06 0.02 0.03 0.11 0.04 -0.12 0.01 0.14 0.04 -0.05 -0.05 0.02 0.12 -0.02 -0.14 0.03 -0.07 -0.06 0.04 -0.03 -0.02 -0.12 0.03 0.05 0.08 -0.17 -0.07 0.02 -0.08 0.00 0.06 -0.15 -0.03 0.17 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