Gaussian 09 GINC-KIMIK2125 CBGUSER 000039391 EM64L-G09RevD.01 8-May-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,6,7,4,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18O1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s8;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20038.inp" -scrdir="/scratch/" chk=000039391.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 000039391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 9 3 4 8 5 9 6 11 7 12 7 13 14 10 15 16 17 18 1.2319 1.395 1.3949 1.4576 1.395 1.4583 1.3949 1.0875 1.395 1.0868 1.3948 1.0861 1.086 1.3471 1.0874 1.1011 1.0845 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 10 1 1 3 8 8 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 8 8 5 9 9 6 11 11 7 12 12 7 13 13 6 14 14 10 15 15 3 16 16 17 18 18 119.9949 121.4831 118.522 119.9979 121.7224 118.2797 120.0021 121.0062 118.9918 120.004 121.5413 118.4546 120.0089 120.0116 119.9796 119.9922 120.0207 119.9871 126.2331 115.1656 118.6013 122.9393 118.9494 118.1104 120.3434 121.4518 118.2049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 11 11 3 3 12 12 4 4 13 13 2 2 15 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 5 9 5 9 6 11 6 11 10 15 10 15 7 12 7 12 1 16 1 16 7 13 7 13 6 14 6 14 5 14 5 14 17 18 17 18 -0.0102 -179.9651 -179.9734 0.0717 0.0057 -179.9419 179.97 0.0224 -91.1123 88.8639 88.924 -91.0999 0.0098 -179.9839 179.9662 -0.0275 179.9354 -0.4276 -0.0202 179.6168 -0.0007 -179.9952 179.948 -0.0465 -0.0048 179.9975 179.9891 -0.0086 0.0003 179.998 179.9948 -0.0075 179.9609 0.0196 -0.0145 -179.9558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2829 LenP2D= 10424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.36D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.01027 0.01706 0.01922 0.01977 0.02134 0.02146 0.02155 0.02156 0.02158 0.02187 0.02327 0.02812 0.03355 0.07337 0.12035 0.15016 0.15701 0.15996 0.16003 0.16048 0.16086 0.16520 0.20100 0.21924 0.22352 0.23211 0.24212 0.24709 0.32151 0.33897 0.35076 0.35163 0.35267 0.35285 0.35356 0.35437 0.35648 0.37369 0.38582 0.42126 0.43914 0.45022 0.46709 0.48557 0.49746 0.56000 0.87144 RFO step: Lambda=-1.04444676D-07. 1 2 3 0.00131562 0.00000159 0.00000000 0.00000138 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.38694 2.71559 2.69119 2.80439 2.68860 2.81163 2.66100 2.06935 2.65483 2.07051 2.68033 2.07077 2.06926 2.57365 2.07349 2.10671 2.06904 2.07157 2.05573 2.13122 2.09591 2.09749 2.13551 2.04969 2.12010 2.07871 2.08373 2.11128 2.05075 2.12110 2.10039 2.08877 2.09389 2.08130 2.10238 2.09950 2.19106 2.04298 2.04904 2.16125 2.08714 2.03462 2.11107 2.13863 2.03318 0.00281 -3.10381 -3.11137 0.06519 0.00820 -3.09445 3.12296 0.02031 -2.73021 0.42771 0.43941 -2.68586 -0.01069 -3.14116 3.09763 -0.03285 -3.08656 0.07508 0.08909 -3.03246 -0.01155 -3.13597 3.09098 -0.03344 0.00746 -3.13782 3.13749 -0.00780 0.00357 -3.13434 3.12794 -0.00997 -3.11490 0.05410 0.01032 -3.10387 -0.00002 -0.00004 0.00004 0.00007 0.00007 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00008 0.00001 -0.00004 0.00011 -0.00007 0.00004 -0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00011 -0.00010 -0.00001 -0.00001 0.00000 0.00002 -0.00008 0.00009 0.00000 -0.00007 0.00010 -0.00002 0.00000 0.00005 -0.00005 0.00006 0.00004 -0.00010 0.00001 0.00002 -0.00002 0.00010 -0.00010 0.00001 0.00000 0.00002 -0.00004 -0.00014 -0.00038 -0.00035 -0.00058 -0.00006 -0.00022 0.00014 -0.00002 -0.00010 -0.00039 -0.00031 -0.00060 0.00026 0.00013 0.00049 0.00035 -0.00037 -0.00051 -0.00059 -0.00073 0.00015 0.00033 0.00031 0.00050 -0.00018 -0.00022 -0.00003 -0.00007 -0.00003 0.00001 -0.00022 -0.00017 -0.00080 -0.00002 -0.00050 0.00028 -0.00002 -0.00008 0.00010 0.00021 0.00016 -0.00013 0.00001 -0.00007 -0.00007 -0.00003 0.00001 0.00001 0.00003 0.00004 -0.00004 0.00005 0.00000 0.00000 0.00006 0.00001 -0.00007 -0.00005 0.00014 -0.00008 -0.00004 0.00005 -0.00001 -0.00002 0.00013 -0.00011 -0.00002 0.00017 -0.00016 0.00006 0.00012 -0.00019 -0.00009 0.00021 -0.00012 -0.00002 -0.00008 0.00011 0.00008 0.00002 -0.00006 -0.00054 -0.00097 -0.00058 -0.00102 0.00023 0.00021 0.00028 0.00026 -0.00072 -0.00050 -0.00077 -0.00055 0.00033 0.00054 0.00075 0.00096 -0.00188 -0.00204 -0.00231 -0.00246 0.00029 0.00030 0.00031 0.00032 0.00019 -0.00004 -0.00002 -0.00026 -0.00050 -0.00027 -0.00051 -0.00028 0.00124 -0.00053 0.00102 -0.00075 -0.00006 -0.00016 0.00010 0.00017 0.00026 -0.00020 0.00005 -0.00008 -0.00006 -0.00006 0.00007 0.00001 0.00003 0.00003 -0.00001 0.00005 0.00001 -0.00002 0.00017 -0.00009 -0.00007 -0.00006 0.00013 -0.00006 -0.00012 0.00014 -0.00001 -0.00009 0.00023 -0.00014 -0.00002 0.00022 -0.00021 0.00012 0.00017 -0.00029 -0.00008 0.00023 -0.00014 0.00007 -0.00018 0.00011 0.00009 0.00004 -0.00011 -0.00068 -0.00135 -0.00093 -0.00160 0.00017 -0.00001 0.00042 0.00023 -0.00082 -0.00089 -0.00108 -0.00115 0.00060 0.00067 0.00124 0.00131 -0.00225 -0.00255 -0.00290 -0.00320 0.00043 0.00063 0.00062 0.00082 0.00002 -0.00026 -0.00005 -0.00033 -0.00053 -0.00025 -0.00073 -0.00045 0.00044 -0.00055 0.00052 -0.00048 2.38688 2.71543 2.69129 2.80456 2.68886 2.81143 2.66104 2.06927 2.65478 2.07046 2.68039 2.07078 2.06929 2.57369 2.07348 2.10676 2.06905 2.07156 2.05590 2.13113 2.09583 2.09743 2.13564 2.04963 2.11998 2.07885 2.08372 2.11118 2.05098 2.12096 2.10037 2.08899 2.09369 2.08143 2.10254 2.09921 2.19097 2.04321 2.04889 2.16133 2.08696 2.03473 2.11116 2.13867 2.03307 0.00213 -3.10516 -3.11230 0.06359 0.00837 -3.09446 3.12338 0.02055 -2.73103 0.42682 0.43833 -2.68701 -0.01009 -3.14050 3.09886 -0.03154 -3.08880 0.07253 0.08620 -3.03566 -0.01112 -3.13534 3.09161 -0.03261 0.00748 -3.13809 3.13743 -0.00813 0.00304 -3.13459 3.12721 -0.01042 -3.11446 0.05355 0.01084 -3.10435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.008769 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.035488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 9 3 4 8 5 9 6 11 7 12 7 13 14 10 15 16 17 18 1.2631 1.437 1.4241 1.484 1.4227 1.4878 1.4081 1.0951 1.4049 1.0957 1.4184 1.0958 1.095 1.3619 1.0972 1.1148 1.0949 1.0962 -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 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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 10 1 1 3 8 8 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 8 8 5 9 9 6 11 11 7 12 12 7 13 13 6 14 14 10 15 15 3 16 16 17 18 18 117.7845 122.1101 120.0868 120.1771 122.3558 117.4383 121.4729 119.1011 119.3889 120.9672 117.4996 121.53 120.3437 119.6778 119.9713 119.2499 120.4573 120.2925 125.5384 117.0543 117.4011 123.8308 119.5844 116.575 120.9555 122.5344 116.4927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 11 11 3 3 12 12 4 4 13 13 2 2 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 5 9 5 9 6 11 6 11 10 15 10 15 7 12 7 12 1 16 1 16 7 13 7 13 6 14 6 14 5 14 5 14 17 18 17 0.1612 -177.8354 -178.2684 3.735 0.4696 -177.2989 178.9324 1.1639 -156.4296 24.5059 25.1761 -153.8884 -0.6123 -179.9754 177.4809 -1.8822 -176.8466 4.3015 5.1047 -173.7471 -0.662 -179.678 177.1002 -1.9158 0.4275 -179.7841 179.7647 -0.447 0.2044 -179.5843 179.2176 -0.5711 -178.4705 3.0996 0.5911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,8,6,7,4,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18O1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s8;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.622114 0.000000 2.366046 1.394975 0.000000 4.781066 1.394899 2.416039 0.000000 2.795898 2.416167 1.395003 2.789774 0.000000 5.007644 2.416089 2.789787 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6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13250 0.85918 0.97637 0.85133 1.35022 1.08958 0.94124 0.44569 0.20666 0.34370 1.17432 0.81382 0.76165 0.39439 0.93095 0.93567 0.76079 -0.07072 -0.13856 0.18507 1.17429 0.81380 0.75707 0.42226 0.92597 0.92344 0.80063 -0.08547 -0.15235 0.22751 1.17436 0.81401 0.75453 0.52658 0.91688 0.94792 0.76942 0.01823 0.21548 0.23706 1.17437 0.81396 0.75732 0.54079 0.92258 0.96805 0.73294 0.04943 0.18152 0.20900 1.17441 0.81409 0.76113 0.50564 0.93932 0.93684 0.73986 0.08384 0.03543 0.22716 1.17437 0.81412 0.75588 0.51994 0.94626 0.92192 0.76050 0.13326 -0.03165 0.23701 1.17437 0.81403 0.75687 0.47378 0.89310 0.78214 0.94734 0.05697 0.22753 0.11578 1.17454 0.81383 0.79428 0.50169 0.97992 0.87524 0.67093 0.18084 0.08001 0.16685 1.17445 0.81423 0.76019 0.56002 0.90978 0.76896 0.93824 0.18749 0.24751 0.16363 0.51798 0.22439 0.51369 0.20544 0.51977 0.23985 0.51966 0.23985 0.51841 0.23607 0.51920 0.28086 0.51709 0.25552 0.51575 0.24716 -0.8828 -3.5717 0.2399 3.6869 -49.6140 -66.3473 -58.4336 -4.4576 1.3744 -0.2240 8.5177 -8.2157 -0.3020 -4.4576 1.3744 -0.2240 -13.2484 -32.1256 1.3621 -21.0584 -7.3271 -1.0681 6.6319 2.4681 1.5788 1.4938 -858.6845 -954.8325 -96.2952 -7.7430 12.0176 -20.0166 -3.7631 -1.5765 0.9202 -283.1683 -181.1698 -155.8674 -0.6595 1.7499 -0.6946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,8,6,7,4,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18O1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s8;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.725653 0.000000 2.429352 1.437026 0.000000 4.878804 1.424116 2.449711 0.000000 2.856500 2.478850 1.422743 2.816213 0.000000 5.096564 2.470816 2.830057 1.408139 2.435719 0.000000 4.261269 2.868252 2.460652 2.452060 1.404876 1.418369 0.000000 4.283685 1.484017 2.556263 2.519795 3.851373 3.821497 4.351840 0.000000 1.263115 2.562661 1.487849 3.837352 2.487716 4.315809 3.793261 3.023222 0.000000 5.581045 2.531140 3.797497 3.035173 4.990602 4.432581 5.255217 1.361919 4.320477 0.000000 5.850579 2.178109 3.443957 1.095052 3.910491 2.166888 3.439201 2.720499 4.732408 2.740116 0.000000 2.482633 3.454031 2.159691 3.911366 1.095668 3.442204 2.187255 4.713472 2.637653 5.922766 5.005663 0.000000 6.169684 3.457344 3.925814 2.170628 3.429997 1.095802 2.182992 4.689712 5.411536 5.091989 2.488279 4.354586 0.000000 4.915803 3.963251 3.453853 3.444162 2.175381 2.185782 1.095007 5.446759 4.662445 6.328189 4.341900 2.532936 2.518151 0.000000 3.915939 2.210768 2.795984 3.451028 4.193995 4.648623 4.953766 1.097244 2.732490 2.105760 3.746360 4.880107 5.586311 6.032291 0.000000 2.056381 2.765400 2.222748 4.175923 3.474552 4.945814 4.672389 2.633753 1.114821 3.824501 4.890199 3.741364 6.025905 5.622272 2.058710 0.000000 6.186996 3.518228 4.678543 4.112164 5.956360 5.515340 6.312377 2.141872 4.955952 1.094888 3.756113 6.833222 6.161499 7.393501 2.430345 4.256873 0.000000 6.224372 2.828871 4.196640 2.830406 5.184876 4.154200 5.178885 2.159261 4.974901 1.096230 2.256985 6.193053 4.624363 6.191069 3.104279 4.639183 1.863149 0.000000 1.6244414 1.3093654 0.7291474 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2824 LenP2D= 10337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.52D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -422.209310821591 -422.262668170769 -0.053357349178 -422.308500047535 -0.045831876766 -422.036630999819 0.271869047716 -422.351138412279 -0.314507412460 -422.372490679380 -0.021352267101 -422.372567875429 -0.000077196050 -422.372588474116 -0.000020598687 -422.372593666588 -0.000005192472 -422.372617825291 -0.000024158702 -422.372617629300 0.000000195990 -422.372617940565 -0.000000311265 -422.372617941069 -0.000000000505 -422.372617957870 -0.000000016801 -422.372617958105 -0.000000000235 -422.372617958103 0.000000000002 -422.372617958119 -0.000000000015 -422.372617958 17 4.208926247080e+02 -1.913627870102e+03 6.052358385763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24060484. IVT= 60578 IEndB= 60578 NGot= 4160749568 MDV= 4137660700 LenX= 4137660700 LenY= 4137646803 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47321217e-01 -1.40519574e+00 9.43825322e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004939037 0.047253842 -0.005095372 0.002118727 -0.012130797 -0.002840747 0.000244361 0.008896203 -0.000783468 -0.007395822 -0.011308966 0.000926244 -0.019792315 0.006743732 -0.002539729 -0.008407530 -0.008452159 0.000028749 -0.008886289 0.008398072 -0.001651810 0.017138098 -0.004035757 0.006622811 0.013269629 -0.020397740 0.004311361 0.000568620 -0.001627618 -0.000575635 0.003920737 -0.004305204 0.000550650 0.005239597 0.006338259 -0.000140670 -0.004995106 -0.004434912 -0.000411633 -0.005964626 0.002344649 -0.000916917 0.004586444 -0.001621172 0.008840087 0.007002748 -0.008308064 0.001560687 0.006890273 -0.003620333 -0.000072706 -0.000598509 0.000267966 -0.007811902 0.047253842 0.009569525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.385978302844 -422.385987046765 -0.000008743921 -422.385986944616 0.000000102150 -422.385987141412 -0.000000196796 -422.385987159921 -0.000000018509 -422.385987167932 -0.000000008012 -422.385987168067 -0.000000000135 -422.385987168084 -0.000000000016 -422.385987168093 -0.000000000009 -422.385987168 9 4.202191071045e+02 -1.894160233161e+03 5.958485628824e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058513. IVT= 60578 IEndB= 60578 NGot= 4160749568 MDV= 4137660700 LenX= 4137660700 LenY= 4137646803 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.763385 -9.986259 -9.942860 -9.929890 -9.928473 -9.927087 -9.923681 -9.923145 -9.921642 -9.914580 -0.952480 -0.800427 -0.734157 -0.704461 -0.674130 -0.597791 -0.581778 -0.525719 -0.515316 -0.476066 -0.437455 -0.429089 -0.403593 -0.396168 -0.387047 -0.368059 -0.364600 -0.349391 -0.329123 -0.319342 -0.315490 -0.281891 -0.243368 -0.222764 -0.207071 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-0.24363 0.10185 -0.13183 -0.63560 0.43227 0.62252 -0.09851 -0.40959 -0.08011 0.31069 -0.30107 -0.57978 -0.38866 -1.78300 -1.76989 0.81849 0.68296 0.05094 0.06944 0.20987 0.08876 -0.80797 -0.50650 -0.43542 0.50837 0.11998 -1.06516 0.17664 0.20302 0.09131 -0.27930 0.35382 0.41919 -0.50456 1.50729 0.62501 -1.34886 -2.30718 -0.53689 0.35969 -2.28700 0.30995 -0.03466 -0.08799 0.01154 -0.00853 -0.00036 0.05329 -0.01063 0.03412 -0.09644 -0.05419 0.00391 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13257 0.85913 0.97955 0.86548 1.34156 1.07388 0.93871 0.44578 0.22531 0.34949 1.17441 0.81385 0.75785 0.46890 0.91158 0.91805 0.75189 -0.10538 -0.21616 0.19978 1.17436 0.81389 0.75318 0.46271 0.91337 0.90625 0.78659 -0.06737 -0.17388 0.23802 1.17438 0.81401 0.75340 0.55210 0.91323 0.93981 0.75944 0.05492 0.17203 0.23959 1.17441 0.81400 0.75695 0.56112 0.91130 0.96333 0.72714 0.05035 0.17228 0.21163 1.17444 0.81412 0.75959 0.52902 0.93105 0.92815 0.73585 0.07374 0.04459 0.23566 1.17441 0.81416 0.75592 0.53080 0.94210 0.91057 0.75463 0.13812 -0.02723 0.23729 1.17442 0.81407 0.75899 0.48476 0.89597 0.90050 0.80506 0.05701 0.10178 0.19729 1.17461 0.81391 0.79248 0.50217 0.96724 0.86203 0.66056 0.17415 0.07472 0.17819 1.17445 0.81423 0.75612 0.60322 0.92798 0.88152 0.79444 0.22480 0.14356 0.23939 0.51569 0.24488 0.50926 0.21530 0.51521 0.25136 0.51478 0.24755 0.51605 0.27010 0.51544 0.31092 0.51217 0.26639 0.51321 0.26633 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C H H H H H H H H -0.211467 0.325216 0.192893 -0.372918 -0.342514 -0.226206 -0.230755 -0.189849 -0.200067 -0.559709 0.239427 0.275445 0.233435 0.237673 0.213854 0.173640 0.221443 0.220460 0.00000 -2.33477397e-01 -1.50903238e+00 -1.99681081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5934 -3.8356 -0.5075 3.9143 -48.4016 -65.8234 -61.9094 -3.2135 1.4395 0.0084 10.3099 -7.1120 -3.1979 -3.2135 1.4395 0.0084 -9.0715 -59.5310 -0.5948 -14.8158 -5.5275 0.0257 1.0880 2.4226 -14.0720 -0.9743 -811.9085 -1132.9068 -92.7038 27.3361 -2.2612 -7.1076 -64.1848 -24.4813 -57.9812 -295.3914 -185.1492 -189.4080 -15.8800 -19.0203 18.7872 0 -422.3859872 6.576E-9 3.497E-5 7.6651469,-5.2875661,-2.3775808,-2.3891662,1.0702372,0.0062653 C01 [X(C9H8O1)] -0.2334774 -1.5090324 -0.1996811 @ 0.000004006 -0.000008664 -0.000035486 -0.000083988 0.000083887 -0.000020740 0.000123815 -0.000034338 -0.000018188 0.000015331 -0.000067389 0.000003780 -0.000064618 0.000026441 0.000036904 -0.000009246 -0.000029428 -0.000007493 0.000031674 0.000036882 0.000003658 0.000056380 0.000024986 0.000019401 -0.000071533 -0.000014728 0.000035142 0.000022828 0.000020406 -0.000044556 -0.000001622 0.000019332 0.000000337 -0.000021393 -0.000015848 -0.000022139 -0.000018580 0.000005018 0.000022364 -0.000020121 -0.000024731 -0.000000029 0.000017109 -0.000003577 -0.000014702 0.000020643 0.000001420 0.000017763 -0.000001521 -0.000013773 0.000013338 0.000000834 -0.000005896 0.000010648 124.09570000000001 AuxInfo=1/0/N:10,8,6,7,4,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18O1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s8;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000039391 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,6,7,4,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18O1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s8;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3515.inp" -scrdir="/scratch/" chk=000039391-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.000173 0.000051 0.012744 0.002812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.637853e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 455.7065574744 116 272 116 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,8,6,7,4,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18O1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s8;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.725653 0.000000 2.429353 1.437026 0.000000 4.878804 1.424116 2.449711 0.000000 2.856500 2.478850 1.422743 2.816213 0.000000 5.096564 2.470816 2.830058 1.408139 2.435720 0.000000 4.261269 2.868252 2.460652 2.452059 1.404877 1.418369 0.000000 4.283685 1.484017 2.556263 2.519795 3.851373 3.821497 4.351840 0.000000 1.263116 2.562660 1.487849 3.837351 2.487717 4.315810 3.793261 3.023221 0.000000 5.581045 2.531140 3.797496 3.035174 4.990603 4.432582 5.255217 1.361919 4.320476 0.000000 5.850579 2.178109 3.443957 1.095052 3.910491 2.166888 3.439200 2.720499 4.732407 2.740117 0.000000 2.482634 3.454031 2.159691 3.911366 1.095667 3.442205 2.187255 4.713472 2.637654 5.922766 5.005663 0.000000 6.169685 3.457345 3.925814 2.170628 3.429998 1.095802 2.182992 4.689712 5.411537 5.091989 2.488279 4.354587 0.000000 4.915803 3.963251 3.453853 3.444162 2.175382 2.185783 1.095007 5.446759 4.662446 6.328189 4.341901 2.532936 2.518152 0.000000 3.915938 2.210768 2.795984 3.451028 4.193995 4.648623 4.953766 1.097245 2.732489 2.105760 3.746360 4.880107 5.586312 6.032291 0.000000 2.056381 2.765400 2.222748 4.175923 3.474552 4.945814 4.672389 2.633753 1.114820 3.824502 4.890199 3.741365 6.025905 5.622272 2.058710 0.000000 6.186996 3.518228 4.678543 4.112164 5.956360 5.515340 6.312376 2.141872 4.955952 1.094888 3.756113 6.833223 6.161499 7.393501 2.430345 4.256874 0.000000 6.224373 2.828872 4.196640 2.830407 5.184877 4.154200 5.178885 2.159261 4.974901 1.096231 2.256985 6.193053 4.624363 6.191070 3.104279 4.639184 1.863149 0.000000 C9H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,8,6,7,4,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18O1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s8;s4;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.6244412 1.3093654 0.7291474 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= 2926 NPrTT= 15112 LenC2= 2824 LenP2D= 10337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.52D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -422.229959456951 -422.277063997289 -0.047104540338 -422.313954064248 -0.036890066959 -422.070442627613 0.243511436635 -422.368600191458 -0.298157563844 -422.385502668128 -0.016902476670 -422.385931329823 -0.000428661696 -422.385950534510 -0.000019204687 -422.385958457305 -0.000007922795 -422.385968838322 -0.000010381017 -422.385968616677 0.000000221645 -422.385968940039 -0.000000323362 -422.385968937866 0.000000002173 -422.385968954700 -0.000000016834 -422.385968955419 -0.000000000720 -422.385968955430 -0.000000000011 -422.385968955437 -0.000000000006 -422.385968955 17 4.202191619688e+02 -1.894160197373e+03 5.958485089744e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24058473. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24053297. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.97D-15 1.75D-09 XBig12= 4.64D+02 1.57D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 9.75D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 4.50D-01 9.38D-02. 54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 2.31D-04 1.58D-03. 36 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 2.25D-08 1.69D-05. 6 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 2.07D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 6.69D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.291 -5.092 122.875 2.592 1.341 41.274 326.466 5.980 250.042 8.451 3.461 61.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT435.600S Mon May 8 03:27:44 2017 -18.76339 -9.98626 -9.94286 -9.92989 -9.92847 -9.92709 -9.92368 -9.92315 -9.92164 -9.91458 -0.95248 -0.80042 -0.73416 -0.70446 -0.67413 -0.59779 -0.58178 -0.52572 -0.51532 -0.47606 -0.43746 -0.42909 -0.40360 -0.39617 -0.38705 -0.36806 -0.36460 -0.34939 -0.32912 -0.31934 -0.31549 -0.28189 -0.24337 -0.22277 -0.20707 -0.10979 -0.07792 -0.01769 -0.00874 0.08004 0.09348 0.10362 0.10991 0.11643 0.13314 0.14796 0.15082 0.16675 0.18047 0.19390 0.20984 0.21944 0.23905 0.24275 0.25199 0.26543 0.28565 0.29720 0.30544 0.30952 0.32731 0.34162 0.34581 0.35750 0.36484 0.37073 0.37143 0.38157 0.39674 0.41383 0.42097 0.42480 0.43708 0.45651 0.48807 0.50067 0.51384 0.53623 0.55859 0.57419 0.60696 0.62510 0.65554 0.68297 0.70617 0.72355 0.72958 0.77688 0.84387 0.88338 0.89534 0.92700 0.94503 0.96811 0.98630 1.01076 1.08695 1.13082 1.13883 1.18454 1.19736 1.22316 1.28677 1.33947 1.44768 1.66922 22.25517 22.46897 22.51348 22.55710 22.56541 22.65209 22.67464 22.69404 22.76412 41.52768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C H H H H H H H H -0.211487 0.325202 0.192915 -0.372816 -0.342514 -0.226210 -0.230771 -0.189937 -0.200049 -0.559732 0.239406 0.275432 0.233424 0.237673 0.213871 0.173675 0.221452 0.220467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.211487 0.325202 0.192915 -0.133411 -0.067082 0.007214 0.006902 0.023934 -0.026374 -0.117814 0.00000 1.29670322e+00 8.30776145e-01 -1.32941056e-02 1.43290830e+02 -5.09230484e+00 1.22874725e+02 2.59195420e+00 1.34124560e+00 4.12737605e+01 -14.8514 -0.0004 0.0006 0.0010 1.9380 7.7109 72.5624 116.0796 129.2285 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 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 72.5386 116.0763 129.2214 225.9498 236.3837 255.7825 398.5198 432.9718 455.1347 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