Gaussian 09 GINC-KIMIK2102 CBGUSER 000007742 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:9,7,5,4,6,3,8,2,1/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14731.inp" -scrdir="/scratch/" chk=000007742.chk nprocshared=8 mem=21GB #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 000007742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 3 8 8 4 5 10 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 1.4343 1.3687 1.2211 1.5122 1.5169 1.0973 1.5101 1.0935 1.0973 1.5287 1.0975 1.0965 1.5 1.0937 1.0922 1.5202 1.0963 1.096 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 1 1 2 7 7 7 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 4 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 2 6 6 19 20 21 20 21 21 109.2944 104.3872 109.8514 107.8021 113.2854 110.7454 110.4697 102.2295 113.1138 110.9039 113.2633 109.2875 107.9667 111.6181 109.7984 109.7635 108.5143 109.5029 107.547 101.9878 111.8721 111.567 109.0931 111.2043 110.797 111.6118 109.801 110.289 109.1282 108.7324 107.1637 124.6432 109.7923 125.5438 110.9954 111.0082 110.2677 108.3113 108.0749 108.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 15 15 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 5 10 2 6 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 19 20 21 19 20 21 19 20 21 23.8586 145.6283 -93.9451 175.2721 -3.1522 -34.4008 -156.5355 81.9954 -153.8768 83.9884 -37.4806 81.3637 -40.771 -162.2401 65.2659 -55.1111 -173.1345 -178.4403 61.1827 -56.8407 -53.5319 -173.909 68.0677 31.5232 -84.9368 150.3081 153.5558 37.0958 -87.6593 -86.0349 157.5052 32.75 -178.8132 60.0391 -57.833 -57.6864 -178.8341 63.2938 59.4365 -61.7112 -179.5833 -18.687 162.9062 99.7707 -78.6361 -137.729 43.8642 -60.0356 60.486 -179.7696 61.5025 -177.9759 -58.2314 178.0817 -61.3967 58.3478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 126 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= 3081 NPrTT= 15450 LenC2= 2960 LenP2D= 10651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.44D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00497 0.00540 0.00579 0.01097 0.02487 0.03560 0.03614 0.03650 0.03800 0.04428 0.04887 0.04913 0.05255 0.05554 0.05577 0.05605 0.06096 0.07056 0.08234 0.08350 0.08402 0.08554 0.08648 0.10844 0.12194 0.12379 0.15662 0.15999 0.16018 0.16095 0.20505 0.21922 0.22156 0.23096 0.24836 0.26562 0.29624 0.29903 0.30479 0.30859 0.31209 0.33748 0.33976 0.34000 0.34099 0.34118 0.34192 0.34273 0.34287 0.34311 0.34373 0.34516 0.34733 0.36725 0.46667 0.94357 RFO step: Lambda=-5.89398696D-07. 1 2 3 0.00209522 0.00000361 0.00000000 0.00000513 0.00000427 0.00000427 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 A33 A34 A35 A36 A37 A38 A39 A40 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 2.85250 2.67260 2.34456 2.93051 2.88951 2.09553 2.91670 2.08300 2.08882 2.92005 2.09391 2.09842 2.90246 2.09157 2.08026 2.91544 2.09627 2.08986 2.09150 2.09040 2.08806 1.91840 1.82046 1.89477 1.84775 2.02217 1.93604 1.93078 1.80567 1.94843 1.91225 1.97902 1.92678 1.89054 1.98260 1.89491 1.88366 1.91777 1.91553 1.86543 1.81854 1.95373 2.00486 1.88432 1.92136 1.87771 1.96164 1.90685 1.89775 1.91365 1.92160 1.85944 2.13066 1.90245 2.25006 1.94219 1.93696 1.94172 1.87955 1.88104 1.87961 0.34556 2.51133 -1.69839 3.10380 -0.03163 -0.51087 -2.64504 1.54395 -2.59225 1.55677 -0.53743 1.47102 -0.66315 -2.75735 1.12600 -1.01309 -3.02910 -3.11690 1.02719 -0.98882 -0.89436 -3.03345 1.23372 0.49067 -1.54114 2.59398 2.60430 0.57249 -1.57557 -1.55398 2.69740 0.54934 -3.12371 1.03118 -0.99170 -0.99728 -3.12557 1.13473 1.04920 -1.07910 -3.10199 -0.29652 2.85177 1.78312 -1.35177 -2.45496 0.69334 -1.04133 1.05145 -3.13920 1.08310 -3.10731 -1.01477 3.12343 -1.06698 1.02556 0.00001 -0.00030 0.00009 -0.00004 0.00007 -0.00001 0.00020 0.00005 0.00003 0.00005 0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00009 0.00003 0.00002 0.00003 0.00003 0.00003 0.00009 -0.00003 0.00005 -0.00002 -0.00004 0.00007 -0.00003 -0.00006 0.00003 0.00003 0.00004 0.00001 -0.00005 0.00005 -0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00004 0.00005 -0.00005 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00003 -0.00009 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00003 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00001 0.00006 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00039 -0.00024 -0.00038 0.00000 -0.00026 -0.00021 0.00002 -0.00021 0.00006 -0.00010 -0.00021 -0.00061 -0.00020 -0.00008 0.00002 -0.00014 -0.00013 -0.00013 -0.00013 -0.00012 0.00004 0.00008 0.00010 -0.00008 -0.00028 0.00033 -0.00013 0.00017 0.00020 0.00022 0.00004 -0.00008 -0.00049 0.00013 -0.00008 0.00035 -0.00020 -0.00025 0.00006 0.00016 0.00011 -0.00065 0.00004 0.00016 0.00020 0.00015 0.00007 0.00016 -0.00018 -0.00022 0.00002 0.00033 0.00015 -0.00040 0.00007 0.00007 0.00005 0.00001 -0.00012 -0.00010 -0.00059 -0.00082 -0.00097 0.00065 0.00005 0.00091 0.00065 0.00099 0.00088 0.00063 0.00097 0.00101 0.00075 0.00110 0.00015 0.00038 0.00017 0.00015 0.00038 0.00017 0.00026 0.00049 0.00027 -0.00083 -0.00102 -0.00088 -0.00046 -0.00065 -0.00051 -0.00113 -0.00132 -0.00118 -0.00010 -0.00002 -0.00017 -0.00026 -0.00018 -0.00033 -0.00046 -0.00038 -0.00053 0.00052 -0.00013 0.00075 0.00010 0.00111 0.00045 0.00009 0.00019 0.00015 0.00015 0.00025 0.00021 -0.00006 0.00005 0.00000 0.00016 -0.00047 0.00024 0.00007 0.00017 0.00010 0.00076 0.00012 0.00025 0.00005 0.00017 0.00006 0.00010 0.00003 0.00009 0.00019 0.00017 0.00016 0.00018 0.00017 0.00018 0.00048 0.00014 -0.00020 -0.00022 -0.00023 0.00063 -0.00013 0.00049 -0.00007 -0.00002 0.00008 0.00014 -0.00057 0.00005 0.00000 -0.00019 -0.00001 -0.00008 0.00024 0.00009 0.00050 -0.00042 0.00015 -0.00012 -0.00018 -0.00015 0.00002 0.00001 0.00001 0.00001 0.00012 0.00000 0.00023 -0.00023 0.00011 0.00011 -0.00026 0.00002 -0.00001 0.00002 -0.00145 -0.00175 -0.00212 0.00007 0.00010 0.00227 0.00190 0.00268 0.00255 0.00218 0.00296 0.00236 0.00200 0.00277 0.00055 0.00053 0.00034 0.00044 0.00042 0.00024 0.00101 0.00099 0.00080 -0.00216 -0.00264 -0.00248 -0.00189 -0.00237 -0.00221 -0.00247 -0.00295 -0.00279 -0.00060 -0.00052 -0.00068 -0.00057 -0.00050 -0.00066 -0.00033 -0.00026 -0.00041 0.00136 0.00140 0.00206 0.00210 0.00188 0.00191 0.00006 0.00024 0.00017 -0.00001 0.00017 0.00010 0.00014 0.00033 0.00025 0.00008 -0.00086 -0.00001 -0.00031 0.00017 -0.00017 0.00054 0.00013 0.00004 0.00011 0.00008 -0.00015 -0.00050 -0.00017 0.00002 0.00021 0.00003 0.00003 0.00005 0.00004 0.00006 0.00051 0.00021 -0.00010 -0.00030 -0.00051 0.00096 -0.00026 0.00065 0.00012 0.00019 0.00013 0.00006 -0.00106 0.00018 -0.00008 0.00017 -0.00021 -0.00034 0.00030 0.00026 0.00062 -0.00107 0.00019 0.00005 0.00002 -0.00001 0.00009 0.00017 -0.00016 -0.00022 0.00014 0.00030 0.00036 -0.00066 0.00018 0.00019 -0.00021 0.00004 -0.00013 -0.00008 -0.00204 -0.00257 -0.00309 0.00072 0.00016 0.00318 0.00255 0.00367 0.00344 0.00281 0.00393 0.00337 0.00275 0.00387 0.00071 0.00092 0.00051 0.00059 0.00080 0.00040 0.00127 0.00148 0.00108 -0.00299 -0.00367 -0.00337 -0.00235 -0.00302 -0.00272 -0.00360 -0.00427 -0.00397 -0.00069 -0.00054 -0.00085 -0.00083 -0.00068 -0.00099 -0.00078 -0.00063 -0.00094 0.00188 0.00126 0.00281 0.00219 0.00298 0.00236 0.00015 0.00044 0.00032 0.00014 0.00043 0.00031 0.00008 0.00037 0.00026 2.85258 2.67174 2.34455 2.93020 2.88968 2.09537 2.91725 2.08314 2.08886 2.92016 2.09399 2.09827 2.90196 2.09140 2.08028 2.91565 2.09630 2.08988 2.09155 2.09044 2.08811 1.91891 1.82067 1.89467 1.84745 2.02167 1.93700 1.93052 1.80632 1.94855 1.91244 1.97914 1.92684 1.88948 1.98277 1.89483 1.88383 1.91756 1.91520 1.86574 1.81880 1.95435 2.00379 1.88451 1.92141 1.87774 1.96163 1.90693 1.89793 1.91349 1.92138 1.85958 2.13096 1.90281 2.24940 1.94237 1.93715 1.94152 1.87958 1.88091 1.87952 0.34352 2.50877 -1.70147 3.10452 -0.03148 -0.50769 -2.64248 1.54762 -2.58881 1.55958 -0.53350 1.47439 -0.66041 -2.75348 1.12671 -1.01217 -3.02858 -3.11631 1.02800 -0.98842 -0.89309 -3.03197 1.23480 0.48767 -1.54481 2.59062 2.60195 0.56947 -1.57829 -1.55757 2.69313 0.54537 -3.12440 1.03064 -0.99256 -0.99811 -3.12625 1.13373 1.04841 -1.07973 -3.10293 -0.29464 2.85303 1.78593 -1.34958 -2.45198 0.69570 -1.04118 1.05189 -3.13888 1.08323 -3.10688 -1.01446 3.12351 -1.06661 1.02582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000046 0.009528 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229391e-06 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 3 8 8 4 5 10 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 1.5095 1.4143 1.2407 1.5508 1.5291 1.1089 1.5435 1.1023 1.1054 1.5452 1.108 1.1104 1.5359 1.1068 1.1008 1.5428 1.1093 1.1059 1.1068 1.1062 1.105 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 1 1 1 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 1 1 2 7 7 7 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 4 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 2 6 6 19 20 21 20 21 21 109.9161 104.3046 108.5621 105.8682 115.862 110.9271 110.6257 103.4571 111.6367 109.5637 113.3893 110.3964 108.3199 113.5943 108.5704 107.926 109.8801 109.752 106.8814 104.1949 111.9405 114.8703 107.9635 110.0858 107.5851 112.3938 109.2542 108.7333 109.6441 110.0995 106.5383 122.0776 109.0023 128.919 111.2793 110.9795 111.2525 107.6902 107.7754 107.6935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 3 3 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 15 15 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 5 10 2 6 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 19 20 21 19 20 21 19 20 19.7992 143.8888 -97.3103 177.8348 -1.8125 -29.2705 -151.5495 88.4618 -148.5248 89.1963 -30.7925 84.2832 -37.9957 -157.9845 64.5153 -58.0455 -173.5545 -178.5853 58.8539 -56.6551 -51.243 -173.8038 70.6872 28.113 -88.301 148.6242 149.2153 32.8013 -90.2736 -89.0362 154.5498 31.4749 -178.9752 59.0824 -56.8204 -57.1398 -179.0821 65.015 60.1145 -61.8279 -177.7308 -16.9896 163.3944 102.1651 -77.4509 -140.6588 39.7252 -59.6638 60.2435 -179.8628 62.0568 -178.0359 -58.1423 178.9592 -61.1335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 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0.58405 0.32883 -0.28716 0.59108 0.57906 -1.18869 -0.24109 0.70053 -0.04578 -0.06996 0.31067 0.00185 -0.08140 1.02492 0.50093 0.24908 -0.46231 0.53408 0.03619 0.31862 -0.22999 0.55052 -0.04605 0.01569 -0.09258 -0.93057 0.56084 0.05631 0.74532 -0.58355 -0.10133 -0.20075 0.04571 -0.62762 0.28344 -0.26487 -0.90640 0.38852 0.55983 0.52085 -0.39093 -0.07381 0.15222 0.36466 1.07575 1.77533 -0.25453 0.20308 -1.62095 -0.54425 -0.26245 -0.14562 0.13421 -0.12043 0.09759 0.14991 -0.05239 -0.06812 0.03524 0.04145 -0.09314 0.01630 0.07147 0.00486 -0.00334 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13233 0.85929 0.95182 0.88000 1.04908 1.15546 1.24734 0.18171 0.30852 0.42766 1.13249 0.85919 0.97761 0.83350 1.18465 1.20065 1.00926 0.33561 0.30581 0.35399 1.17436 0.81402 0.74859 0.52259 0.90308 0.73086 0.95099 -0.00118 -0.00534 0.17705 1.17419 0.81420 0.72592 0.60602 0.86054 0.91836 0.93006 0.04479 0.19304 0.21976 1.17425 0.81418 0.72898 0.60016 0.86943 0.91006 0.90721 0.05922 0.16381 0.17078 1.17416 0.81421 0.72927 0.61497 0.91601 0.86616 0.94656 0.13519 0.09976 0.26998 1.17424 0.81427 0.72483 0.59444 0.87141 0.90986 0.90069 0.05118 0.17106 0.15439 1.17456 0.81397 0.80485 0.22292 0.80902 0.92898 0.73905 0.07206 0.11097 0.14436 1.17421 0.81434 0.72623 0.67189 0.88649 0.92361 0.91462 0.15191 0.22370 0.21303 0.52236 0.24478 0.51664 0.24117 0.51626 0.24551 0.51490 0.27234 0.51619 0.27833 0.51192 0.22735 0.51260 0.22054 0.51953 0.28597 0.51638 0.24325 0.51598 0.27778 0.51534 0.26913 0.51555 0.26089 2.1382 4.4689 -0.5964 4.9899 -60.6250 -58.4698 -52.5700 -8.5417 0.7670 0.0991 -3.4034 -1.2482 4.6516 -8.5417 0.7670 0.0991 -6.4563 1.3628 -0.9319 2.7905 18.8369 -4.8802 -11.5281 -1.6777 -1.9542 -1.9056 -1734.8539 -366.5680 -109.4966 -41.8924 -10.1643 6.5025 -3.0761 -4.0551 -3.4103 -353.2835 -285.1200 -79.0372 6.1549 -1.0205 4.5578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,7,5,4,6,3,8,2,1/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324477 0.000000 1.509478 3.577085 0.000000 2.416633 3.632608 1.550759 0.000000 2.466988 4.695412 1.529062 2.609895 0.000000 2.402871 2.508507 2.429224 1.543454 3.782847 0.000000 3.035760 5.314632 2.572384 3.984754 1.545224 4.938044 0.000000 1.414278 1.240688 2.394397 2.429801 3.622687 1.535916 4.423423 0.000000 4.425461 6.634045 3.940826 5.175860 2.565993 6.269431 1.542783 5.786598 0.000000 2.103227 4.039269 1.108909 2.205218 2.182267 2.886876 2.772112 2.920833 4.229137 0.000000 3.354730 4.564712 2.209169 1.102278 3.128856 2.224417 4.476754 3.374567 5.611588 2.447011 0.000000 2.898999 4.011651 2.185095 1.105356 2.685698 2.189345 4.191507 2.924586 5.140128 3.086459 1.789630 0.000000 2.672294 4.628381 2.155215 2.842478 1.108049 3.917671 2.186311 3.671726 2.794011 3.084209 3.551288 2.506445 0.000000 3.420136 5.581835 2.148556 2.816274 1.110434 4.240405 2.186443 4.426186 2.816497 2.565598 2.963342 2.827345 1.781977 0.000000 2.992515 2.942224 2.934183 2.209949 4.420650 1.106810 5.446842 2.152357 6.869544 2.982528 2.462820 3.087777 4.765122 4.794620 0.000000 3.260908 2.778474 3.383531 2.241252 4.577218 1.100826 5.827968 2.175355 7.064339 3.955165 2.829101 2.454767 4.501646 4.987320 1.781309 0.000000 3.438981 5.708573 2.813894 4.264312 2.179165 5.192654 1.109300 4.783474 2.182064 2.558303 4.556122 4.696553 3.098207 2.526394 5.488579 6.185629 0.000000 2.654995 4.742276 2.786812 4.256494 2.169883 4.898755 1.105905 4.057054 2.185374 3.038464 4.934691 4.496143 2.538973 3.091145 5.423532 5.771763 1.775386 0.000000 5.059076 7.328659 4.268253 5.335803 2.834280 6.608138 2.201020 6.365098 1.106773 4.490197 5.578070 5.262935 3.149852 2.632169 7.172048 7.388206 2.552549 3.112437 0.000000 4.562034 6.602216 4.255613 5.338374 2.834003 6.385523 2.196793 5.839878 1.106194 4.784443 5.902332 5.095216 2.608768 3.190242 7.127958 7.051846 3.107956 2.546939 1.786805 0.000000 5.089382 7.243176 4.763577 6.113181 3.529190 7.110250 2.199303 6.491326 1.104951 4.903607 6.550729 6.161635 3.813014 3.827678 7.644243 7.953672 2.526096 2.535293 1.786772 1.785371 0.000000 3.5058791 0.8134518 0.6943225 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= 113 113 113 113 113 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 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= 3081 NPrTT= 15450 LenC2= 2951 LenP2D= 10578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.85D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.584003558407 -423.670522232802 -0.086518674395 -423.727566520288 -0.057044287485 -423.349219546395 0.378346973893 -423.814012267802 -0.464792721407 -423.845299263023 -0.031286995221 -423.846381201262 -0.001081938239 -423.846424937089 -0.000043735827 -423.846429740152 -0.000004803063 -423.846552414692 -0.000122674539 -423.846552445598 -0.000000030906 -423.846552462756 -0.000000017158 -423.846552511343 -0.000000048587 -423.846552516528 -0.000000005185 -423.846552516568 -0.000000000040 -423.846552516573 -0.000000000005 -423.846552517 16 4.225123614579e+02 -1.918448245249e+03 6.074951708878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22520605. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.41239335e-01 1.75821898e+00 -2.34647163e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010644478 -0.035262951 0.002384217 -0.017146198 -0.032035447 0.005833148 0.026729218 0.026314110 0.001309129 -0.001746641 0.021284825 0.001055607 0.002413188 -0.010015835 -0.005561027 -0.004823542 0.013399318 0.006234727 0.002925457 -0.000576555 0.001463343 -0.020202109 0.007180526 -0.002162791 0.004749064 -0.001962019 -0.001022512 0.001715994 0.000828272 -0.008069458 0.002733983 0.004898437 -0.002451157 0.003799171 0.000394075 0.004885937 -0.003046751 0.000570480 0.006578303 0.001153285 0.007436537 -0.001046135 -0.005883657 0.001574397 -0.005400252 -0.008938207 -0.001631791 -0.001429774 -0.000595652 0.001024889 -0.008228547 -0.005525303 -0.004552723 -0.000520422 0.004470179 0.006585618 0.000367958 0.000477732 -0.001298107 0.007161137 0.006096310 -0.004156057 -0.001381430 0.035262951 0.009891451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.857638117329 -423.857762505126 -0.000124387798 -423.857723878094 0.000038627032 -423.857768475153 -0.000044597058 -423.857770268850 -0.000001793697 -423.857770418957 -0.000000150108 -423.857770425169 -0.000000006212 -423.857770425256 -0.000000000087 -423.857770425265 -0.000000000009 -423.857770425264 0.000000000001 -423.857770425 10 4.217749579637e+02 -1.897635807913e+03 5.976373470572e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22518958. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 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 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 -18.799109 -18.756720 -10.025483 -9.970013 -9.926031 -9.922534 -9.906149 -9.895040 -9.884961 -0.999592 -0.935436 -0.745485 -0.723368 -0.670290 -0.603880 -0.558327 -0.532911 -0.503287 -0.469861 -0.432249 -0.411256 -0.397805 -0.393878 -0.369614 -0.363335 -0.357447 -0.351468 -0.336320 -0.311558 -0.307692 -0.302315 -0.289432 -0.284368 -0.248507 -0.221713 -0.042871 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0.53418 0.62782 0.67658 0.08022 0.75324 -0.56616 -0.04716 -0.20700 -0.00008 -0.46340 0.43635 -0.04066 -0.95227 0.47808 0.39560 0.63004 -0.34875 0.01883 0.14605 0.18949 0.54543 1.96729 -0.27684 0.01283 -1.57155 -0.65486 0.19164 -0.17135 0.19889 -0.08208 0.09135 0.11559 -0.05094 -0.06924 0.03307 0.04517 -0.08358 0.05195 0.06083 0.00173 -0.00178 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13247 0.85919 0.95796 0.90344 1.02922 1.12289 1.24128 0.21297 0.33309 0.44329 1.13254 0.85914 0.98064 0.84411 1.19213 1.16834 1.01399 0.35611 0.29635 0.36133 1.17451 0.81400 0.74873 0.56243 0.87914 0.70302 0.94207 0.00448 0.01216 0.17156 1.17427 0.81424 0.72484 0.63004 0.84218 0.90407 0.92715 0.05401 0.17572 0.21561 1.17430 0.81420 0.72821 0.61409 0.86037 0.90253 0.90209 0.05320 0.15912 0.17350 1.17424 0.81425 0.72739 0.64136 0.90377 0.84515 0.94053 0.13915 0.10163 0.25216 1.17429 0.81429 0.72389 0.61125 0.86168 0.90322 0.89233 0.05517 0.16706 0.14753 1.17469 0.81400 0.80595 0.25691 0.78940 0.91299 0.72020 0.06892 0.10116 0.15521 1.17426 0.81437 0.72458 0.68672 0.87718 0.91718 0.90707 0.15549 0.22413 0.21380 0.51671 0.26023 0.51273 0.25322 0.51255 0.25373 0.51043 0.27794 0.51045 0.29301 0.50653 0.24128 0.50863 0.22934 0.51388 0.29738 0.51168 0.25052 0.51100 0.28403 0.51065 0.27482 0.51097 0.26741 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 C C C C C C C H H H H H H H H H H H H -0.235800 -0.204675 -0.012106 -0.462122 -0.381611 -0.539618 -0.350726 0.200568 -0.694783 0.223062 0.234050 0.233721 0.211623 0.196539 0.252190 0.262029 0.188740 0.237797 0.204976 0.214527 0.221621 0.00000 8.01647655e-01 1.85648764e+00 -2.19875057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0376 4.7187 -0.5589 5.1701 -59.2585 -58.8757 -52.9370 -8.8840 0.8964 -0.0138 -2.2348 -1.8519 4.0867 -8.8840 0.8964 -0.0138 -7.2355 3.5864 -0.5143 3.9040 19.8473 -4.8811 -11.0152 -1.1175 -2.0781 -1.8673 -1769.2996 -392.8082 -112.5666 -45.5937 -6.1689 6.4123 -2.2414 -3.5045 -2.4224 -370.2392 -296.2648 -83.3827 7.0355 0.4451 5.2118 0 -423.8577704 2.684E-9 9.749E-5 -1.6615006,-1.3768749,3.0383755,-6.6050077,0.6664514,-0.0102723 C01 [X(C7H12O2)] 0.8016477 1.8564876 -0.2198751 @ -0.000359109 0.000097281 0.000020022 -0.000105089 -0.000026098 0.000026422 -0.000114991 0.000058921 -0.000022512 0.000176566 -0.000092700 0.000012918 0.000013893 0.000104719 0.000031050 -0.000234894 -0.000176619 -0.000117463 -0.000045303 -0.000007312 -0.000043107 0.000457666 -0.000010345 -0.000118038 0.000013229 0.000018008 0.000034580 0.000078979 -0.000050366 0.000016618 0.000019092 0.000064530 0.000023829 0.000013681 0.000112210 0.000013233 -0.000014619 -0.000044179 0.000029522 0.000007438 -0.000036213 -0.000018338 -0.000040681 -0.000003307 0.000055471 0.000048545 0.000027516 0.000058255 0.000016118 0.000006552 -0.000026196 0.000005407 -0.000028880 0.000015366 0.000031938 0.000021522 0.000000545 0.000012360 -0.000014150 0.000027213 0.000019774 -0.000021091 -0.000019390 116.0737 AuxInfo=1/0/N:9,7,5,4,6,3,8,2,1/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000007742 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,7,5,4,6,3,8,2,1/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3843.inp" -scrdir="/scratch/" chk=000007742-Freq.chk nprocshared=12 mem=21GB #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 000007742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000502 0.000100 0.031066 0.009693 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.661234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 454.3657586350 114 264 114 35 35 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 0 116.0737 AuxInfo=1/0/N:9,7,5,4,6,3,8,2,1/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324477 0.000000 1.509478 3.577085 0.000000 2.416632 3.632608 1.550759 0.000000 2.466989 4.695412 1.529062 2.609894 0.000000 2.402871 2.508508 2.429223 1.543453 3.782847 0.000000 3.035761 5.314632 2.572385 3.984754 1.545224 4.938044 0.000000 1.414277 1.240688 2.394396 2.429801 3.622687 1.535916 4.423423 0.000000 4.425461 6.634044 3.940826 5.175859 2.565992 6.269430 1.542782 5.786598 0.000000 2.103226 4.039269 1.108909 2.205217 2.182267 2.886875 2.772112 2.920832 4.229137 0.000000 3.354729 4.564711 2.209169 1.102278 3.128856 2.224416 4.476755 3.374566 5.611588 2.447011 0.000000 2.898999 4.011651 2.185095 1.105356 2.685698 2.189344 4.191508 2.924586 5.140128 3.086459 1.789630 0.000000 2.672295 4.628381 2.155215 2.842478 1.108049 3.917671 2.186311 3.671726 2.794011 3.084209 3.551288 2.506445 0.000000 3.420136 5.581835 2.148557 2.816274 1.110434 4.240405 2.186443 4.426186 2.816497 2.565598 2.963342 2.827346 1.781976 0.000000 2.992514 2.942224 2.934183 2.209949 4.420650 1.106810 5.446842 2.152357 6.869543 2.982527 2.462819 3.087777 4.765122 4.794620 0.000000 3.260907 2.778474 3.383530 2.241251 4.577218 1.100826 5.827968 2.175355 7.064338 3.955164 2.829100 2.454767 4.501645 4.987320 1.781308 0.000000 3.438981 5.708573 2.813895 4.264311 2.179165 5.192654 1.109301 4.783474 2.182063 2.558303 4.556122 4.696554 3.098208 2.526394 5.488579 6.185629 0.000000 2.654996 4.742276 2.786812 4.256493 2.169884 4.898755 1.105905 4.057054 2.185374 3.038464 4.934690 4.496143 2.538973 3.091144 5.423531 5.771762 1.775386 0.000000 5.059076 7.328659 4.268253 5.335802 2.834280 6.608137 2.201019 6.365098 1.106774 4.490197 5.578070 5.262934 3.149851 2.632169 7.172047 7.388206 2.552549 3.112438 0.000000 4.562034 6.602216 4.255613 5.338373 2.834003 6.385523 2.196793 5.839878 1.106194 4.784443 5.902333 5.095217 2.608768 3.190242 7.127958 7.051846 3.107956 2.546940 1.786805 0.000000 5.089382 7.243176 4.763577 6.113180 3.529190 7.110250 2.199303 6.491326 1.104951 4.903607 6.550729 6.161635 3.813014 3.827677 7.644243 7.953672 2.526097 2.535293 1.786772 1.785371 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:9,7,5,4,6,3,8,2,1/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.5058794 0.8134518 0.6943226 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= 3081 NPrTT= 15450 LenC2= 2951 LenP2D= 10578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.85D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.608756723127 -423.565247851441 0.043508871685 -423.745322141867 -0.180074290425 -423.681351885221 0.063970256645 -423.835143912293 -0.153792027072 -423.857130107263 -0.021986194970 -423.857621454368 -0.000491347105 -423.857664657048 -0.000043202680 -423.857668867723 -0.000004210675 -423.857772241974 -0.000103374252 -423.857772249303 -0.000000007329 -423.857772289453 -0.000000040150 -423.857772336189 -0.000000046736 -423.857772339746 -0.000000003557 -423.857772340071 -0.000000000325 -423.857772340087 -0.000000000016 -423.857772340087 -0.000000000001 -423.857772340 17 4.217749593061e+02 -1.897635887797e+03 5.976373975159e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22519606. IVT= 59824 IEndB= 59824 NGot= 2818572288 MDV= 2797025175 LenX= 2797025175 LenY= 2797011738 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= 6555 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22516516. 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= 6555 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= 4.19D-15 1.52D-09 XBig12= 9.60D+01 5.42D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 5.15D+01 2.57D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.24D-01 3.75D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 5.90D-05 6.74D-04. 28 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 3.81D-09 6.31D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 1.44D-13 3.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.114 -3.960 76.467 -1.921 1.199 62.088 144.362 -17.885 130.416 -7.965 6.040 103.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.500S 2017-04-14T21:06:32.000+02:00 -18.79910 -18.75672 -10.02548 -9.97001 -9.92603 -9.92253 -9.90615 -9.89504 -9.88496 -0.99959 -0.93543 -0.74549 -0.72337 -0.67029 -0.60388 -0.55833 -0.53291 -0.50329 -0.46986 -0.43225 -0.41126 -0.39780 -0.39388 -0.36961 -0.36334 -0.35745 -0.35147 -0.33632 -0.31156 -0.30769 -0.30231 -0.28943 -0.28437 -0.24850 -0.22171 -0.04287 0.04423 0.06874 0.08415 0.09417 0.09867 0.11409 0.12137 0.13392 0.13416 0.14425 0.15826 0.16326 0.17636 0.18247 0.19149 0.19694 0.21148 0.21790 0.23340 0.23559 0.24695 0.27163 0.27488 0.27827 0.29495 0.30067 0.32373 0.33106 0.33584 0.34052 0.35244 0.38880 0.39610 0.41312 0.43255 0.44102 0.45500 0.47259 0.48718 0.50254 0.52981 0.60369 0.65483 0.70852 0.76547 0.81123 0.82980 0.84065 0.87587 0.88857 0.92362 0.93616 0.95608 0.99700 1.01151 1.03382 1.06409 1.06957 1.08250 1.11376 1.14262 1.16844 1.19776 1.22832 1.23842 1.32161 1.45909 1.64030 1.75598 22.38493 22.47065 22.55226 22.57828 22.63051 22.64145 22.66519 41.50666 41.55160 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 C C C C C C C H H H H H H H H H H H H -0.235803 -0.204682 -0.012057 -0.462111 -0.381676 -0.539652 -0.350740 0.200580 -0.694756 0.223050 0.234049 0.233719 0.211637 0.196555 0.252201 0.262033 0.188743 0.237800 0.204970 0.214522 0.221618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.235803 -0.204682 0.210993 0.005658 0.026516 -0.025419 0.075803 0.200580 -0.053646 0.00000 -7.52733351e-01 1.87620173e+00 2.25455821e-01 9.91138666e+01 -3.96013574e+00 7.64668398e+01 -1.92124804e+00 1.19916726e+00 6.20878158e+01 -7.9992 -7.1785 -0.0006 0.0006 0.0008 6.7549 67.8729 87.8107 103.8100 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 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 67.7973 87.7626 103.8039 139.5482 178.3169 228.8236 297.5068 348.6361 448.9334 491.6991 510.2705 607.2440 623.1436 736.8072 771.6689 830.7539 854.5359 875.9838 895.1416 955.9884 1005.8194 1030.8457 1059.5953 1075.9616 1083.4791 1110.1439 1142.7827 1169.6193 1202.2062 1231.8574 1255.8583 1278.9258 1291.6786 1303.4002 1314.4369 1346.8760 1369.5932 1392.8866 1445.7143 1447.1344 1470.5025 1475.5698 1478.6283 1486.1064 1704.6099 2966.7363 2973.9378 2977.5523 2986.4874 3010.7137 3014.7904 3025.0061 3045.9278 3072.9882 3077.0046 3087.5303 3102.4689 3.6518 1.6952 3.4655 3.6440 2.0657 1.1374 2.9298 4.3530 2.8688 3.2583 2.5818 3.2463 5.1761 1.2895 2.9399 1.5479 4.4613 1.4536 1.9330 2.1003 1.8673 2.4938 2.4309 2.0381 2.5814 2.2702 1.9912 1.7803 1.3499 1.3102 1.2773 1.3255 1.1657 1.4081 1.1961 1.4230 1.7200 1.2224 1.0807 1.0851 1.0947 1.0493 1.0442 1.0817 12.5425 1.0598 1.0368 1.0658 1.0858 1.0656 1.0636 1.0941 1.1004 1.1011 1.0990 1.1008 1.0991 0.0099 0.0077 0.0220 0.0418 0.0387 0.0351 0.1528 0.3117 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