Gaussian 09 GINC-KIMIK2132 CBGUSER 000020392 EM64L-G09RevD.01 26-Apr-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 172.09389999999996 0 1 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18704.inp" -scrdir="/scratch/" chk=000020392.chk nprocshared=8 mem=31GB #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 000020392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 13 13 13 11 13 12 21 11 12 6 7 11 8 12 9 14 10 15 10 16 17 18 19 20 1.3672 1.4317 1.3601 0.9811 1.2366 1.2339 1.395 1.3949 1.4571 1.395 1.457 1.3949 1.0871 1.3949 1.087 1.3948 1.0861 1.086 1.094 1.0941 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 2 2 4 1 1 1 18 18 19 1 2 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 13 21 7 11 11 8 12 12 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 4 6 6 18 19 20 19 20 20 116.7612 111.8552 119.9959 121.3003 118.7037 119.9923 121.3045 118.7032 120.0077 120.6893 119.303 120.003 121.8241 118.1676 119.997 120.0067 119.9963 120.004 120.0215 119.9741 124.1982 111.4698 124.3319 122.3078 112.3774 125.3147 110.1637 110.1291 108.1509 110.7027 108.8205 108.8128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 21 21 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 14 14 6 6 15 15 7 7 16 16 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 13 13 13 12 12 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 3 5 18 19 20 4 6 8 12 8 12 9 14 9 14 1 3 1 3 10 15 10 15 2 4 2 4 10 16 10 16 9 17 9 17 8 17 8 17 0.0024 -179.9473 61.151 -61.2399 179.9702 -0.0379 -179.981 -0.0007 179.9641 -179.9786 -0.0138 0.0106 -179.9843 179.9891 -0.0058 -90.0789 89.9714 89.9429 -90.0068 -0.0051 179.1488 -179.9708 -0.8169 149.9727 -29.9684 -30.062 149.9968 -0.0147 -179.9498 179.9803 0.0451 0.001 179.8117 -179.1835 0.6271 0.0089 -179.8019 179.944 0.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4207 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.82D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00192 0.00867 0.01907 0.01962 0.02067 0.02135 0.02157 0.02159 0.02163 0.02181 0.02220 0.02261 0.03563 0.05288 0.05984 0.10333 0.10750 0.14221 0.15569 0.15964 0.16001 0.16006 0.16097 0.16150 0.16264 0.21989 0.22335 0.22993 0.24409 0.24666 0.24905 0.25054 0.25341 0.26227 0.32355 0.34272 0.34350 0.34512 0.35168 0.35209 0.35268 0.35315 0.36324 0.36970 0.38825 0.42309 0.44254 0.46353 0.46449 0.47135 0.49278 0.51127 0.51453 0.52258 0.87752 0.89583 RFO step: Lambda=-4.07504084D-08. 1 2 3 0.00096210 0.00000116 0.00000000 0.00000111 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.62811 2.80058 2.65600 1.88013 2.36775 2.36724 2.69407 2.67288 2.83895 2.68005 2.82075 2.66800 2.06840 2.66505 2.06577 2.67115 2.06938 2.06910 2.08372 2.08423 2.07632 2.01964 1.89392 2.08537 2.15528 2.04230 2.08527 2.11015 2.08296 2.10510 2.07243 2.10562 2.10447 2.07106 2.10749 2.09318 2.09126 2.09873 2.09194 2.09240 2.09872 2.16287 1.93906 2.17819 2.11922 1.95343 2.20956 1.92900 1.90178 1.83116 1.91570 1.94570 1.93873 -0.17837 3.04368 0.86569 -1.24073 2.96514 -0.00343 3.09384 -0.04796 2.98779 3.06915 -0.17828 0.03774 -3.11402 -3.08094 0.05049 -0.87296 2.34995 2.24472 -0.81556 0.02228 -3.13862 -3.01514 0.10715 2.79781 -0.39089 -0.44948 2.64500 -0.00124 3.13511 -3.13248 0.00388 0.01425 3.13904 -3.10763 0.01717 -0.02490 3.13355 3.12195 -0.00278 0.00001 -0.00010 -0.00006 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00040 -0.00022 0.00002 0.00002 0.00008 0.00003 0.00001 0.00007 -0.00006 0.00005 0.00003 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00005 0.00006 -0.00001 0.00024 0.00008 -0.00001 0.00020 -0.00019 -0.00001 -0.00010 0.00009 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00005 0.00006 0.00004 0.00004 -0.00010 0.00006 0.00007 -0.00013 0.00016 0.00003 0.00018 -0.00027 0.00001 -0.00008 -0.00013 0.00010 -0.00289 -0.00268 -0.00270 -0.00006 -0.00011 -0.00009 -0.00018 -0.00020 -0.00029 0.00007 0.00001 0.00017 0.00010 0.00072 0.00094 0.00061 0.00084 0.00008 0.00004 0.00018 0.00014 -0.00012 -0.00017 -0.00021 -0.00027 -0.00005 -0.00006 0.00002 0.00001 -0.00005 -0.00011 -0.00001 -0.00007 0.00004 0.00010 0.00005 0.00011 0.00004 -0.00006 -0.00001 0.00000 -0.00004 -0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00005 0.00003 0.00003 -0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00009 0.00001 -0.00005 -0.00003 -0.00023 -0.00013 -0.00029 -0.00030 -0.00029 0.00009 0.00003 0.00005 0.00005 0.00016 0.00015 -0.00011 0.00000 -0.00020 -0.00010 -0.00022 -0.00012 -0.00012 -0.00002 -0.00004 0.00004 -0.00004 0.00004 0.00001 -0.00005 0.00001 -0.00005 0.00015 0.00003 0.00004 -0.00007 0.00008 -0.00003 0.00000 -0.00011 -0.00013 -0.00002 -0.00002 0.00010 0.00001 -0.00046 -0.00023 0.00002 -0.00002 0.00006 -0.00001 0.00003 0.00004 -0.00003 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00005 0.00006 0.00000 0.00027 0.00011 -0.00003 0.00018 -0.00015 0.00002 -0.00007 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00007 0.00006 0.00002 -0.00005 0.00003 -0.00002 -0.00003 0.00005 0.00004 0.00003 -0.00010 0.00005 0.00009 -0.00014 0.00018 -0.00001 0.00027 -0.00026 -0.00004 -0.00011 -0.00036 -0.00003 -0.00319 -0.00297 -0.00299 0.00004 -0.00008 -0.00004 -0.00013 -0.00004 -0.00013 -0.00003 0.00000 -0.00003 0.00000 0.00050 0.00082 0.00049 0.00082 0.00004 0.00008 0.00014 0.00017 -0.00011 -0.00023 -0.00020 -0.00032 0.00010 -0.00003 0.00007 -0.00006 0.00003 -0.00015 -0.00001 -0.00019 -0.00010 0.00008 0.00003 0.00021 2.62812 2.80012 2.65577 1.88015 2.36772 2.36730 2.69406 2.67291 2.83900 2.68002 2.82082 2.66801 2.06840 2.66506 2.06578 2.67112 2.06939 2.06910 2.08378 2.08429 2.07631 2.01991 1.89403 2.08533 2.15546 2.04215 2.08529 2.11008 2.08300 2.10510 2.07242 2.10563 2.10447 2.07099 2.10756 2.09320 2.09121 2.09876 2.09193 2.09237 2.09877 2.16291 1.93910 2.17810 2.11927 1.95352 2.20942 1.92918 1.90177 1.83143 1.91544 1.94566 1.93862 -0.17873 3.04365 0.86251 -1.24370 2.96216 -0.00339 3.09376 -0.04800 2.98766 3.06911 -0.17841 0.03771 -3.11402 -3.08097 0.05049 -0.87246 2.35077 2.24522 -0.81474 0.02232 -3.13854 -3.01500 0.10732 2.79771 -0.39112 -0.44968 2.64468 -0.00115 3.13509 -3.13241 0.00382 0.01428 3.13890 -3.10764 0.01698 -0.02500 3.13363 3.12198 -0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000015 0.004855 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.780714e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 13 13 13 11 13 12 21 11 12 6 7 11 8 12 9 14 10 15 10 16 17 18 19 20 1.3907 1.482 1.4055 0.9949 1.253 1.2527 1.4256 1.4144 1.5023 1.4182 1.4927 1.4118 1.0946 1.4103 1.0932 1.4135 1.0951 1.0949 1.1027 1.1029 1.0987 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 2 2 4 1 1 1 18 18 19 1 2 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 13 21 7 11 11 8 12 12 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 4 6 6 18 19 20 19 20 20 115.717 108.5135 119.4829 123.4882 117.0149 119.4772 120.9027 119.345 120.6132 118.7413 120.643 120.5771 118.6631 120.7504 119.9306 119.8203 120.2484 119.8595 119.8858 120.2477 123.9236 111.1002 124.8013 121.4226 111.9233 126.5986 110.5237 108.9637 104.9178 109.7614 111.4805 111.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 21 21 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 14 14 6 6 15 15 7 7 16 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 13 13 13 12 12 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 3 5 18 19 20 4 6 8 12 8 12 9 14 9 14 1 3 1 3 10 15 10 15 2 4 2 4 10 16 10 16 9 17 9 17 8 17 8 -10.2201 174.3901 49.6004 -71.0883 169.8902 -0.1967 177.264 -2.7481 171.1878 175.8496 -10.2146 2.1622 -178.4202 -176.525 2.8926 -50.0167 134.6421 128.6131 -46.7281 1.2766 -179.8298 -172.7545 6.1391 160.3029 -22.3963 -25.7533 151.5475 -0.0713 179.6287 -179.4778 0.2223 0.8162 179.854 -178.0541 0.9837 -1.4266 179.5392 178.8747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.451165 0.000000 2.301924 4.819315 0.000000 3.372606 2.272962 2.978928 0.000000 2.334666 3.589770 2.384327 2.955787 0.000000 3.199730 2.341325 3.279152 2.392431 1.395002 0.000000 3.164854 4.713549 3.243157 4.328523 1.394925 2.416098 0.000000 4.426138 2.722145 4.544550 3.565285 2.416087 1.394963 2.789698 0.000000 4.400947 4.913800 4.518705 5.071843 2.416135 2.789942 1.394880 2.415999 0.000000 4.914788 4.091682 5.048295 4.765588 2.789828 2.416150 2.415875 1.394925 1.394773 0.000000 1.367159 4.158225 1.236622 2.793805 1.457139 2.486236 2.453876 3.759929 3.738638 4.246719 0.000000 3.442950 1.360150 3.478081 1.233863 2.486172 1.457007 3.759830 2.453786 4.246702 3.738544 2.909062 0.000000 1.431659 5.463933 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0.00072 0.00024 0.00555 -0.00167 0.00632 -0.00116 -0.00886 0.00937 0.01539 -0.00675 -0.05479 -0.00813 -0.06607 -0.05192 0.04127 0.02864 0.02855 0.02427 0.00214 -0.00443 -0.02765 0.01490 -0.03631 0.00555 0.05478 0.02047 0.04922 0.05393 0.02029 0.00615 -0.00509 -0.01442 -0.00261 -0.03635 -0.01498 -0.01370 0.03485 0.05533 -0.03813 0.14795 1.33087 0.28152 0.27316 -0.11888 -0.04674 -0.06696 -0.15552 0.40835 -0.72568 -0.34190 0.23092 -0.17147 0.20813 0.26375 0.15263 -0.04912 0.12597 -0.16497 -0.20076 -0.21629 0.65679 0.11617 -0.09726 -0.37821 0.10183 0.12289 0.04737 0.37066 -0.12672 0.15047 -0.21678 -0.19611 0.24671 -0.12424 0.01527 -0.07144 -0.09324 -0.44649 0.00845 0.18519 0.35521 -0.11495 -0.32054 0.00849 -0.04401 -0.19768 -0.11317 -0.11753 0.04676 -0.00852 -0.10147 -0.18373 0.03154 0.21377 0.33018 0.45010 -1.11195 -0.88198 -0.71558 -0.13426 0.48656 -0.24172 -0.09835 -0.83784 -0.16386 0.77848 -0.60356 -0.42877 0.16576 -0.20275 -0.31289 -0.68653 0.43074 -0.27224 0.01993 0.09043 0.11432 -0.04871 -0.16774 0.15926 0.27095 -0.14627 -0.03047 0.04447 -0.00259 0.07564 -0.02920 0.03750 -0.03426 0.02630 0.02101 -0.01344 -0.00285 -0.00769 -0.00118 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 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13233 0.85935 0.95090 0.86227 1.03838 1.25488 1.15736 0.18807 0.46746 0.31522 1.13228 0.85946 0.94992 0.87224 1.22886 1.02363 1.22720 0.44533 0.21906 0.45442 1.13253 0.85912 0.97891 0.85743 1.25834 1.00666 1.11283 0.37296 0.36071 0.26133 1.13250 0.85917 0.97363 0.86157 1.04973 1.28562 1.05475 0.24448 0.43064 0.33532 1.17424 0.81374 0.76285 0.37270 0.91813 0.93978 0.79191 -0.12104 -0.13968 0.18656 1.17424 0.81382 0.75680 0.42307 0.93488 0.90368 0.81869 -0.11069 -0.04359 0.21792 1.17434 0.81401 0.75556 0.53276 0.93130 0.93896 0.76533 0.08211 0.14645 0.23313 1.17436 0.81397 0.75691 0.53609 0.92796 0.95810 0.74152 0.06880 0.12763 0.21747 1.17440 0.81410 0.76007 0.50418 0.92691 0.94843 0.74422 0.00567 0.11564 0.22763 1.17438 0.81412 0.75708 0.51282 0.94941 0.92124 0.75629 0.15612 -0.05066 0.23612 1.17450 0.81375 0.80311 0.26662 0.92475 0.74618 0.82234 0.07616 0.20289 0.07170 1.17451 0.81377 0.80628 0.21084 0.83308 0.89115 0.76824 0.13729 0.14378 0.13052 1.17428 0.81437 0.75169 0.65660 0.69020 0.98902 0.98911 0.04891 0.19870 0.20206 0.51783 0.22671 0.51531 0.21304 0.51916 0.23764 0.51928 0.23767 0.51436 0.24730 0.51275 0.23493 0.51613 0.24884 0.47655 0.13631 -1.7096 0.4911 2.6692 3.2076 -62.1383 -60.4296 -82.7105 1.0442 8.0774 -1.8037 6.2878 7.9965 -14.2844 1.0442 8.0774 -1.8037 3.4225 -28.7910 0.6460 -12.8635 14.8925 21.5699 -2.7803 -4.6666 7.2334 -3.1908 -1392.5209 -750.7253 -250.4839 -1.3537 43.2053 -2.4030 -40.5780 10.4077 5.6262 -427.2951 -334.2377 -223.5554 14.8135 6.9260 -0.5440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.113093 0.000000 2.334313 5.436444 0.000000 2.835730 2.319584 3.702301 0.000000 2.386502 3.709460 2.444473 3.010655 0.000000 2.982689 2.402107 3.635321 2.454987 1.425640 0.000000 3.508606 4.847538 3.007981 4.385634 1.414429 2.453145 0.000000 4.305690 2.771689 4.844471 3.652069 2.456345 1.418221 2.820265 0.000000 4.687211 5.038294 4.393082 5.146521 2.455153 2.835541 1.411846 2.443749 0.000000 5.005823 4.177572 5.152316 4.853262 2.837414 2.456653 2.445978 1.410286 1.413514 0.000000 1.390736 4.351433 1.252957 2.919284 1.502310 2.579317 2.487551 3.859627 3.800368 4.336591 0.000000 3.003240 1.405497 4.054728 1.252689 2.538969 1.492679 3.823073 2.512835 4.321476 3.810792 3.029710 0.000000 1.482004 5.186859 2.757007 3.569572 3.755119 4.380975 4.801513 5.746600 6.073245 6.468655 2.432939 4.122621 0.000000 3.754575 5.818872 2.767710 5.070236 2.165073 3.438686 1.094552 3.914755 2.183262 3.442401 2.650945 4.696201 4.832693 0.000000 5.016320 2.399916 5.763457 3.896201 3.439834 2.166473 3.913189 1.093156 3.439780 2.181834 4.740075 2.698504 6.407503 5.007597 0.000000 5.596591 6.105934 5.089201 6.218187 3.444137 3.930555 2.174892 3.437848 1.095070 2.180987 4.661544 5.415410 6.928809 2.514300 4.349235 0.000000 6.067366 4.812157 6.229362 5.783317 3.932307 3.446483 3.439840 2.174067 2.180854 1.094918 5.431078 4.683174 7.538546 4.351177 2.514856 2.516710 0.000000 2.134957 6.129737 2.558569 4.446804 4.096165 4.999461 4.891287 6.330678 6.246544 6.861386 2.658999 4.974814 1.102659 4.672060 7.106979 6.979766 7.940916 0.000000 2.115451 5.123559 2.942769 3.190294 4.104094 4.575929 5.269575 5.989156 6.531486 6.834405 2.789873 4.042864 1.102926 5.363907 6.566839 7.437752 7.907261 1.804071 0.000000 2.059597 5.366159 3.799194 4.078479 4.444689 4.893240 5.499638 6.190061 6.680704 6.972105 3.305370 4.528633 1.098740 5.592657 6.755657 7.545658 8.000431 1.819444 1.815331 0.000000 4.507907 0.994922 5.891657 2.377816 4.467058 3.257297 5.696750 3.739490 5.981101 5.149444 4.877955 1.962989 5.356874 6.619600 3.316122 7.057623 5.772958 6.370553 5.133265 5.468141 0.000000 1.0583879 0.7355881 0.4757252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4197 LenP2D= 14637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.575342146200 -647.644522929456 -0.069180783256 -647.686341712191 -0.041818782734 -647.298870670285 0.387471041906 -647.832082049166 -0.533211378881 -647.850749014527 -0.018666965361 -647.854973545825 -0.004224531299 -647.855334084699 -0.000360538874 -647.855370360782 -0.000036276082 -647.855373139600 -0.000002778819 -647.855283444458 0.000089695143 -647.855283353712 0.000000090746 -647.855283629236 -0.000000275524 -647.855283703282 -0.000000074046 -647.855283724111 -0.000000020829 -647.855283724390 -0.000000000279 -647.855283724495 -0.000000000105 -647.855283724495 -0.000000000001 -647.855283724502 -0.000000000007 -647.855283725 19 6.457824272679e+02 -3.074039794414e+03 1.001870569465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.72620979e-01 1.93203242e-01 1.05013813e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015715780 0.001299675 0.021070160 -0.023375045 -0.012650617 0.017585814 0.014220764 0.005858547 -0.017759812 0.029623631 -0.008993574 -0.013311173 -0.006600211 0.007038819 0.001933941 -0.009861820 -0.005130243 0.003802837 0.001198578 0.010065077 -0.000690220 -0.017229470 -0.000426270 0.001432648 -0.004786513 0.010156311 -0.000043065 -0.010709801 -0.000688698 0.000467013 0.009598428 -0.005288756 -0.008371053 0.002285791 0.005921113 -0.001939503 0.022496487 -0.001229471 0.002048751 0.004496202 0.003255892 -0.000150189 0.002276527 -0.006206513 0.001144491 -0.002497940 0.005719174 0.000327720 -0.006126428 -0.000000732 0.000523055 0.004312501 0.003008324 -0.005861318 0.003551304 -0.003139698 -0.005832153 -0.003219187 0.000261456 0.006131282 0.006061979 -0.008829817 -0.002509226 0.029623631 0.009310191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.871761152642 -647.871793098460 -0.000031945818 -647.871868148483 -0.000075050023 -647.871865624150 0.000002524334 -647.871868587285 -0.000002963135 -647.871868616668 -0.000000029384 -647.871868650291 -0.000000033623 -647.871868652095 -0.000000001804 -647.871868652228 -0.000000000133 -647.871868652235 -0.000000000007 -647.871868652256 -0.000000000022 -647.871868652 11 6.449086098179e+02 -3.050937675059e+03 9.909121339760e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 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 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 -18.817037 -18.806579 -18.772777 -18.761897 -10.046848 -10.033193 -9.948362 -9.946913 -9.946483 -9.932154 -9.931087 -9.930445 -9.930348 -1.023113 -1.008666 -0.942110 -0.931361 -0.807453 -0.722006 -0.713317 -0.660207 -0.619080 -0.578364 -0.559803 -0.515625 -0.490342 -0.464246 -0.437127 -0.429220 -0.423440 -0.414316 -0.407015 -0.399503 -0.396284 -0.377357 -0.356986 -0.352675 -0.340960 -0.332797 -0.329595 -0.303031 -0.282663 -0.257107 -0.253985 -0.251552 -0.238751 -0.226976 -0.103183 -0.072577 -0.029816 -0.013191 0.033004 0.047982 0.087769 0.092267 0.098739 0.121546 0.126608 0.141016 0.149462 0.159258 0.175170 0.179571 0.182478 0.199830 0.209804 0.230241 0.237105 0.247458 0.252729 0.262381 0.270870 0.280274 0.287705 0.298837 0.306353 0.316137 0.339205 0.352322 0.355134 0.359145 0.361623 0.377592 0.389580 0.396378 0.411994 0.419434 0.435921 0.444932 0.448171 0.456274 0.486525 0.489206 0.526263 0.546860 0.585669 0.594210 0.609506 0.613470 0.634965 0.648875 0.667577 0.703001 0.712847 0.723112 0.741560 0.777439 0.804973 0.819282 0.853802 0.857471 0.898002 0.910123 0.919028 0.929406 0.953415 0.994329 1.003115 1.023074 1.039714 1.066933 1.098317 1.106477 1.128231 1.171157 1.212398 1.233025 1.291916 1.450279 1.576154 1.649656 1.665755 1.777786 22.242281 22.465767 22.505421 22.522782 22.556199 22.572562 22.656084 22.675614 22.761104 41.448055 41.492934 41.524236 41.570004 29.116186 29.115942 29.116882 29.117023 15.956532 15.955859 15.953540 15.953034 15.958430 15.955705 15.954270 15.954482 15.955712 2.500951 2.495924 2.850972 2.823793 1.531725 1.647800 1.651894 1.683674 1.735001 1.567638 1.661081 1.691170 1.519015 1.639173 1.436528 1.584247 1.716203 1.880359 1.373243 1.940948 1.608277 1.544142 1.534704 1.744470 1.495569 1.692508 1.445990 2.191308 2.349051 1.923794 1.541048 1.677974 2.402177 2.308355 1.858988 1.692240 2.114378 1.956845 1.612167 2.009899 1.788046 1.521148 1.261783 1.177642 1.461301 2.033425 1.644750 2.072995 1.126033 1.262733 1.549124 1.577993 1.421059 1.868904 1.619388 1.407002 1.478333 1.495817 1.330484 2.079832 1.707815 1.581142 1.610648 1.812246 1.736676 1.662201 1.702641 1.670821 1.540178 1.952641 1.847419 1.985965 2.026970 1.994005 2.289935 1.877309 1.929080 1.907457 2.866008 2.433000 1.705705 2.774959 2.251748 2.427506 2.524960 3.050726 2.476719 2.426893 2.372933 2.324018 2.726767 2.433429 2.485093 2.710825 3.026738 2.673583 2.900711 2.642091 2.896283 2.948096 2.698688 2.868408 2.929110 2.969915 2.911030 2.768370 2.795563 2.588483 2.663333 2.856575 2.591110 2.997926 2.839016 3.013864 2.711462 2.905044 4.827530 5.116770 5.135281 5.383041 57.411583 57.405307 57.393305 57.398082 57.404172 57.399460 57.395469 57.397761 57.383462 105.854293 105.850290 105.843436 105.838411 6.449086098179D+02 PT1433.500S 2017-04-26T21:29:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.226217 -0.412406 -0.200840 -0.227406 0.300817 0.111171 -0.373963 -0.322815 -0.221265 -0.226915 0.098007 0.090536 -0.514918 0.255458 0.271654 0.243199 0.243052 0.238347 0.252326 0.235029 0.387148 0.00000 -10.03319 -9.94836 -9.94691 -9.94648 -9.93215 -9.93109 -9.93044 -9.93035 -1.02311 -1.00867 -0.94211 -0.93136 -0.80745 -0.72201 -0.71332 -0.66021 -0.61908 -0.57836 -0.55980 -0.51563 -0.49034 -0.46425 -0.43713 -0.42922 -0.42344 -0.41432 -0.40701 -0.39950 -0.39628 -0.37736 -0.35699 -0.35268 -0.34096 -0.33280 -0.32959 -0.30303 -0.28266 -0.25711 -0.25399 -0.25155 -0.23875 -0.22698 -0.10318 -0.07258 -0.02982 -0.01319 0.03300 0.04798 0.08777 0.09227 0.09874 0.12155 0.12661 0.14102 0.14946 0.15926 0.17517 0.17957 0.18248 0.19983 0.20980 0.23024 0.23711 0.24746 0.25273 0.26238 0.27087 0.28027 0.28771 0.29884 0.30635 0.31614 0.33921 0.35232 0.35513 0.35915 0.36162 0.37759 0.38958 0.39638 0.41199 0.41943 0.43592 0.44493 0.44817 0.45627 0.48653 0.48921 0.52626 0.54686 0.58567 0.59421 0.60951 0.61347 0.63496 0.64888 0.66758 0.70300 0.71285 0.72311 0.74156 0.77744 0.80497 0.81928 0.85380 0.85747 0.89800 0.91012 0.91903 0.92941 0.95342 0.99433 1.00312 1.02307 1.03971 1.06693 1.09832 1.10648 1.12823 1.17116 1.21240 1.23302 1.29192 1.45028 1.57615 1.64966 1.66576 1.77779 22.24228 22.46577 22.50542 22.52278 22.55620 22.57256 22.65608 22.67561 22.76110 41.44806 41.49293 41.52424 41.57000 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 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 -18.81704 -18.80658 -18.77278 -18.76190 -10.04685 -10.03319 -9.94836 -9.94691 -9.94648 -9.93215 -9.93109 -9.93044 -9.93035 -1.02311 -1.00867 -0.94211 -0.93136 -0.80745 -0.72201 -0.71332 -0.66021 -0.61908 -0.57836 -0.55980 -0.51563 -0.49034 -0.46425 -0.43713 -0.42922 -0.42344 -0.41432 -0.40701 -0.39950 -0.39628 -0.37736 -0.35699 -0.35268 -0.34096 -0.33280 -0.32959 -0.30303 -0.28266 -0.25711 -0.25399 -0.25155 -0.23875 -0.22698 -0.10318 -0.07258 -0.02982 -0.01319 0.03300 0.04798 0.08777 0.09227 0.09874 0.12155 0.12661 0.14102 0.14946 0.15926 0.17517 0.17957 0.18248 0.19983 0.20980 0.23024 0.23711 0.24746 0.25273 0.26238 0.27087 0.28027 0.28771 0.29884 0.30635 0.31614 0.33921 0.35232 0.35513 0.35915 0.36162 0.37759 0.38958 0.39638 0.41199 0.41943 0.43592 0.44493 0.44817 0.45627 0.48653 0.48921 0.52626 0.54686 0.58567 0.59421 0.60951 0.61347 0.63496 0.64888 0.66758 0.70300 0.71285 0.72311 0.74156 0.77744 0.80497 0.81928 0.85380 0.85747 0.89800 0.91012 0.91903 0.92941 0.95342 0.99433 1.00312 1.02307 1.03971 1.06693 1.09832 1.10648 1.12823 1.17116 1.21240 1.23302 1.29192 1.45028 1.57615 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85927 0.95326 0.89198 1.02252 1.23575 1.15494 0.22102 0.43180 0.35828 1.13237 0.85938 0.95295 0.89499 1.20844 1.00464 1.23115 0.44480 0.23094 0.47447 1.13254 0.85914 0.97704 0.86317 1.24720 1.03285 1.09153 0.37935 0.33807 0.31355 1.13254 0.85914 0.97607 0.86500 1.04253 1.28187 1.04787 0.24605 0.43887 0.34818 1.17435 0.81381 0.75676 0.46001 0.89512 0.92382 0.78339 -0.08410 -0.14563 0.18886 1.17433 0.81386 0.75376 0.47195 0.92051 0.88704 0.80306 -0.11662 -0.07949 0.21542 1.17440 0.81401 0.75604 0.55732 0.92308 0.93483 0.75067 0.07235 0.15980 0.22421 1.17440 0.81400 0.75677 0.55788 0.91277 0.95286 0.73939 0.05439 0.13906 0.21882 1.17443 0.81413 0.75949 0.52472 0.92045 0.93345 0.74446 0.01989 0.09692 0.22807 1.17442 0.81414 0.75750 0.52600 0.94450 0.90705 0.75227 0.15044 -0.03970 0.23049 1.17460 0.81381 0.80223 0.28253 0.90579 0.76062 0.78306 0.07154 0.16219 0.09318 1.17463 0.81381 0.80492 0.25723 0.82626 0.86484 0.74725 0.12419 0.13373 0.13922 1.17437 0.81433 0.75201 0.67584 0.66480 0.98278 0.98284 0.05575 0.19512 0.20454 0.51195 0.22158 0.51120 0.21300 0.51450 0.24529 0.51456 0.24598 0.50865 0.24591 0.50914 0.23758 0.51332 0.25604 0.47230 0.14270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.261230 -0.434125 -0.234443 -0.238112 0.233616 0.156176 -0.366718 -0.320338 -0.216005 -0.217102 0.150443 0.113913 -0.502390 0.266469 0.275809 0.240212 0.239458 0.245435 0.253287 0.230645 0.385000 0.00000 -7.82517883e-01 -2.14320493e-01 7.90037140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9890 -0.5447 2.0081 2.8784 -61.9363 -64.4188 -80.9413 -4.1000 7.1436 0.1826 7.1625 4.6800 -11.8425 -4.1000 7.1436 0.1826 -1.6233 -46.9075 -11.5087 -19.7742 0.8848 16.2954 0.2717 -12.5151 5.0787 3.4894 -1440.1884 -823.3511 -218.1170 -10.7558 25.7061 -10.5621 29.1363 -6.9792 71.1926 -466.3313 -336.6359 -230.8713 34.3651 21.2133 -0.2977 0 -647.8718687 4.899E-9 3.074E-5 5.3251494,3.4794607,-8.8046101,-3.0482249,5.311077,0.1357266 C01 [X(C9H8O4)] -0.7825179 -0.2143205 0.7900371 @ 0.000115254 0.000000895 0.000000755 0.000031880 0.000049068 -0.000036192 -0.000017110 0.000000296 0.000023843 0.000023069 0.000003027 -0.000020747 0.000003104 -0.000028546 0.000008218 -0.000025332 0.000024756 -0.000004733 -0.000003394 0.000013863 -0.000003205 -0.000011522 0.000012317 -0.000006131 -0.000002029 -0.000017596 -0.000006468 0.000008484 0.000015001 0.000010536 0.000019923 0.000003091 -0.000038478 -0.000054644 -0.000057778 0.000059673 -0.000146083 -0.000010688 0.000039430 -0.000000542 0.000000055 0.000001760 0.000009077 -0.000004665 0.000004477 0.000004001 0.000004511 0.000003971 -0.000000062 -0.000002733 -0.000006019 0.000020340 0.000002696 -0.000013763 0.000014164 0.000000739 -0.000011925 0.000010563 0.000002243 -0.000005916 0.000000861 -0.000010552 0.000000913 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000020392 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2256.inp" -scrdir="/scratch/" chk=000020392-Freq.chk nprocshared=8 mem=31GB #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 000020392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000139 0.000032 0.034054 0.008519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.583897e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.2450706242 146 344 146 47 47 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 21 21 21 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 0 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.113093 0.000000 2.334313 5.436444 0.000000 2.835730 2.319583 3.702301 0.000000 2.386502 3.709460 2.444473 3.010655 0.000000 2.982689 2.402107 3.635321 2.454987 1.425640 0.000000 3.508606 4.847538 3.007981 4.385634 1.414429 2.453145 0.000000 4.305691 2.771689 4.844471 3.652069 2.456345 1.418221 2.820265 0.000000 4.687211 5.038294 4.393083 5.146521 2.455153 2.835542 1.411847 2.443748 0.000000 5.005823 4.177572 5.152316 4.853262 2.837413 2.456654 2.445978 1.410285 1.413513 0.000000 1.390736 4.351432 1.252958 2.919284 1.502310 2.579316 2.487551 3.859627 3.800368 4.336591 0.000000 3.003240 1.405497 4.054728 1.252689 2.538969 1.492679 3.823073 2.512835 4.321476 3.810792 3.029709 0.000000 1.482004 5.186858 2.757007 3.569572 3.755119 4.380975 4.801514 5.746600 6.073245 6.468655 2.432939 4.122621 0.000000 3.754575 5.818872 2.767711 5.070236 2.165073 3.438686 1.094552 3.914755 2.183262 3.442400 2.650945 4.696201 4.832694 0.000000 5.016320 2.399916 5.763457 3.896200 3.439834 2.166473 3.913189 1.093157 3.439780 2.181834 4.740075 2.698504 6.407503 5.007597 0.000000 5.596591 6.105934 5.089201 6.218187 3.444136 3.930555 2.174892 3.437848 1.095070 2.180987 4.661543 5.415410 6.928809 2.514300 4.349236 0.000000 6.067366 4.812157 6.229363 5.783317 3.932307 3.446484 3.439840 2.174067 2.180854 1.094919 5.431078 4.683175 7.538546 4.351177 2.514857 2.516709 0.000000 2.134956 6.129736 2.558569 4.446804 4.096165 4.999461 4.891286 6.330678 6.246544 6.861386 2.658999 4.974814 1.102659 4.672061 7.106978 6.979765 7.940916 0.000000 2.115451 5.123559 2.942769 3.190294 4.104095 4.575928 5.269575 5.989156 6.531487 6.834405 2.789874 4.042864 1.102925 5.363907 6.566839 7.437752 7.907261 1.804071 0.000000 2.059596 5.366159 3.799194 4.078479 4.444689 4.893240 5.499638 6.190061 6.680704 6.972105 3.305370 4.528633 1.098740 5.592657 6.755656 7.545657 8.000431 1.819444 1.815331 0.000000 4.507907 0.994921 5.891657 2.377816 4.467058 3.257297 5.696750 3.739490 5.981100 5.149444 4.877954 1.962989 5.356873 6.619600 3.316121 7.057623 5.772958 6.370553 5.133265 5.468140 0.000000 C9H8O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:21OOO1O1C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s7;s8;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0583879 0.7355881 0.4757252 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= 4465 NPrTT= 23302 LenC2= 4197 LenP2D= 14637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.599754812754 -647.666558792084 -0.066803979329 -647.708821466245 -0.042262674162 -647.288455347682 0.420366118563 -647.844843414228 -0.556388066547 -647.869201831536 -0.024358417308 -647.871667551606 -0.002465720070 -647.871764683623 -0.000097132017 -647.871816995915 -0.000052312293 -647.871820508190 -0.000003512275 -647.871865828907 -0.000045320717 -647.871865731485 0.000000097421 -647.871865989413 -0.000000257928 -647.871866041965 -0.000000052552 -647.871866067084 -0.000000025118 -647.871866067427 -0.000000000344 -647.871866067496 -0.000000000068 -647.871866067500 -0.000000000005 -647.871866067512 -0.000000000012 -647.871866068 19 6.449085708124e+02 -3.050937756449e+03 9.909122489454e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 4160749568 MDV= 4103082199 LenX= 4103082199 LenY= 4103060442 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 2.91D+02 7.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.09D+02 1.83D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 5.25D-01 8.80D-02. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 2.48D-04 1.12D-03. 50 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 4.38D-08 2.00D-05. 10 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 5.31D-12 3.94D-07. 3 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.25D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 315 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.302 7.850 124.002 8.077 -4.752 59.068 269.399 7.932 246.627 38.368 -24.117 110.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT561.900S 2017-04-26T21:31:32.000+02:00 -18.81703 -18.80657 -18.77278 -18.76189 -10.04684 -10.03318 -9.94837 -9.94692 -9.94648 -9.93216 -9.93109 -9.93045 -9.93035 -1.02311 -1.00866 -0.94211 -0.93136 -0.80746 -0.72200 -0.71332 -0.66021 -0.61908 -0.57836 -0.55980 -0.51563 -0.49035 -0.46424 -0.43712 -0.42922 -0.42344 -0.41431 -0.40701 -0.39950 -0.39628 -0.37735 -0.35698 -0.35267 -0.34096 -0.33280 -0.32959 -0.30303 -0.28266 -0.25710 -0.25398 -0.25155 -0.23875 -0.22697 -0.10318 -0.07257 -0.02981 -0.01319 0.03300 0.04799 0.08777 0.09225 0.09874 0.12155 0.12661 0.14102 0.14947 0.15926 0.17519 0.17960 0.18249 0.19984 0.20982 0.23025 0.23714 0.24747 0.25273 0.26236 0.27089 0.28029 0.28772 0.29886 0.30636 0.31616 0.33919 0.35233 0.35512 0.35919 0.36164 0.37757 0.38958 0.39639 0.41195 0.41939 0.43592 0.44492 0.44817 0.45628 0.48654 0.48923 0.52631 0.54686 0.58567 0.59420 0.60951 0.61347 0.63495 0.64887 0.66760 0.70297 0.71285 0.72310 0.74157 0.77745 0.80497 0.81930 0.85381 0.85748 0.89801 0.91012 0.91905 0.92941 0.95342 0.99431 1.00312 1.02309 1.03972 1.06695 1.09831 1.10644 1.12824 1.17121 1.21242 1.23302 1.29192 1.45026 1.57619 1.64967 1.66578 1.77781 22.24228 22.46577 22.50542 22.52278 22.55620 22.57256 22.65608 22.67561 22.76110 41.44806 41.49294 41.52424 41.57001 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 O O O O C C C C C C C C C H H H H H H H H -0.261267 -0.434153 -0.234500 -0.238151 0.233737 0.156109 -0.366806 -0.320299 -0.215967 -0.217133 0.150482 0.114025 -0.502356 0.266484 0.275790 0.240186 0.239481 0.245435 0.253275 0.230639 0.384989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.261267 -0.049165 -0.234500 -0.238151 0.233737 0.156109 -0.100321 -0.044509 0.024219 0.022348 0.150482 0.114025 0.226993 0.00000 -7.50626567e-01 3.63647547e-01 -7.65980183e-01 1.42302002e+02 7.84962434e+00 1.24002338e+02 8.07741876e+00 -4.75180910e+00 5.90680754e+01 -4.9223 -0.0009 -0.0008 0.0005 6.5065 8.8442 33.0401 66.2841 80.8706 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 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