Gaussian 09 GINC-KIMIK2123 CBGUSER 000074350 EM64L-G09RevD.01 6-Jun-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 124.09570000000001 0 1 AuxInfo=1/0/N:9,8,10,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s4s6;s2;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25631.inp" -scrdir="/scratch/" chk=000074350.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 000074350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 3 10 3 6 8 5 5 7 9 11 7 12 13 14 15 16 17 18 19 20 21 22 1.3628 1.426 1.3949 1.3949 1.4933 1.3947 1.3949 1.3949 1.4914 1.0849 1.3949 1.0868 1.0868 1.095 1.095 1.0952 1.0953 1.0952 1.0946 1.0955 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 1 1 2 5 5 7 3 3 4 2 2 7 4 4 6 2 2 2 14 14 15 4 4 4 17 17 18 1 1 1 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 6 8 8 2 5 5 7 9 9 4 11 11 7 12 12 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.0164 120.0035 120.7337 119.2628 120.7741 119.2252 120.0008 119.998 120.0346 119.9673 120.0012 123.5133 116.4853 119.9946 120.9186 119.0868 120.0019 120.791 119.207 110.3099 110.3101 111.9511 109.1507 107.5061 107.5064 110.6816 111.6463 110.0959 107.0974 108.9588 108.2582 111.6678 111.6716 107.0708 112.4755 106.7747 106.7788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 3 3 3 6 6 8 8 3 3 8 8 3 3 3 6 6 6 1 1 2 2 7 7 9 9 5 5 9 9 5 5 5 7 7 7 2 2 12 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 3 3 10 10 10 3 3 3 3 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 7 7 2 5 20 21 22 1 5 1 5 7 12 7 12 14 15 16 14 15 16 4 11 4 11 3 11 3 11 6 13 6 13 17 18 19 17 18 19 4 13 4 13 179.998 0.0317 63.4694 -63.4377 -179.9877 -179.966 0.0 0.0651 -179.9689 -0.0047 -179.9657 179.9646 0.0037 -60.2564 60.4055 -179.9252 119.7745 -119.5636 0.1057 179.9713 -0.1446 0.0047 179.8888 -0.0047 -179.8967 179.9553 0.0633 0.0 179.886 -179.9601 -0.0741 44.3013 163.5044 -76.2225 -135.7387 -16.5355 103.7376 0.0047 -179.8831 179.9664 0.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3464 LenP2D= 12353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.31D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00799 0.00855 0.01348 0.01583 0.01670 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02164 0.02184 0.07206 0.07222 0.07260 0.07300 0.10170 0.10681 0.14406 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16066 0.16197 0.16286 0.21006 0.22468 0.23546 0.24791 0.24997 0.25049 0.29606 0.32845 0.33265 0.34029 0.34191 0.34198 0.34212 0.34231 0.34240 0.34268 0.34289 0.34535 0.35163 0.35214 0.35679 0.36794 0.42620 0.42913 0.45750 0.46513 0.46719 0.49020 0.52605 RFO step: Lambda=-6.56913593D-07. 1 2 3 0.00166343 0.00000380 0.00000000 0.00000368 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66274 2.76265 2.69630 2.66568 2.86185 2.67066 2.68316 2.67049 2.87275 2.07016 2.67646 2.07282 2.07131 2.08940 2.08943 2.08539 2.08917 2.08573 2.09285 2.09389 2.09390 2.07888 2.05437 2.04446 2.10084 2.13788 2.00106 2.16203 2.12009 2.06822 2.09845 2.11644 2.10311 2.10446 2.07561 2.12825 2.06826 2.08666 2.10223 2.08933 2.09162 1.94051 1.94062 1.93551 1.85366 1.89546 1.89543 1.94739 1.94225 1.94154 1.88338 1.87050 1.87531 1.94545 1.94532 1.83680 1.90757 1.91378 1.91372 3.13906 0.00079 1.06768 -1.06892 3.14104 -3.13832 0.00003 0.00037 3.13872 0.00016 3.13796 -3.13847 -0.00066 -1.02880 1.03273 -3.13961 2.10974 -2.11192 -0.00107 3.14032 -0.00088 0.00228 -3.13892 -0.00468 3.13653 3.12318 -0.01880 0.00486 -3.13596 -3.12285 0.01952 0.77693 2.88168 -1.31097 -2.37878 -0.27403 1.81650 -0.00266 3.13815 -3.14043 0.00038 0.00028 0.00027 -0.00005 0.00009 0.00004 0.00006 0.00016 0.00003 0.00002 0.00001 0.00014 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00007 -0.00008 0.00007 0.00002 0.00005 0.00000 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00011 -0.00011 -0.00003 0.00006 -0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00006 -0.00006 0.00000 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00003 0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00090 0.00079 0.00015 0.00000 -0.00002 -0.00012 0.00015 -0.00007 0.00002 -0.00010 0.00013 -0.00002 -0.00001 -0.00002 -0.00003 -0.00011 -0.00004 -0.00012 -0.00002 -0.00013 -0.00013 -0.00008 -0.00011 -0.00022 0.00006 0.00016 -0.00055 0.00028 0.00026 -0.00013 0.00000 0.00013 -0.00008 0.00029 -0.00021 -0.00003 0.00013 -0.00010 0.00019 -0.00007 -0.00011 0.00004 0.00006 0.00039 -0.00039 -0.00007 -0.00007 0.00023 0.00016 -0.00004 -0.00006 -0.00017 -0.00014 -0.00026 -0.00028 -0.00082 0.00058 0.00038 0.00038 0.00004 -0.00003 0.00016 -0.00019 -0.00001 0.00004 0.00011 -0.00002 0.00005 -0.00016 -0.00006 -0.00009 0.00000 0.00012 -0.00030 -0.00008 0.00005 -0.00037 -0.00015 0.00009 0.00018 0.00002 0.00011 -0.00011 -0.00020 -0.00021 -0.00030 0.00007 0.00021 0.00017 0.00031 0.00112 0.00131 0.00121 0.00101 0.00121 0.00111 0.00007 -0.00008 -0.00003 -0.00017 0.00023 0.00058 -0.00019 0.00013 -0.00005 -0.00004 0.00029 0.00002 -0.00008 0.00009 0.00018 -0.00007 0.00007 0.00010 0.00009 0.00007 0.00009 0.00009 0.00004 -0.00018 -0.00018 0.00022 -0.00035 0.00024 0.00000 -0.00024 0.00029 -0.00022 -0.00008 0.00010 -0.00008 -0.00002 -0.00004 0.00043 -0.00039 -0.00011 0.00030 -0.00019 -0.00011 0.00022 -0.00011 0.00013 0.00008 -0.00016 0.00024 -0.00015 -0.00013 -0.00002 0.00000 0.00004 -0.00022 0.00011 0.00009 -0.00030 -0.00024 0.00047 0.00054 -0.00024 -0.00025 -0.00007 -0.00001 0.00005 -0.00026 -0.00011 -0.00003 -0.00009 0.00011 0.00005 0.00017 0.00014 0.00003 -0.00001 -0.00059 -0.00016 -0.00038 -0.00044 -0.00001 -0.00023 -0.00015 -0.00006 -0.00008 0.00001 0.00018 0.00009 0.00026 0.00017 -0.00010 -0.00021 -0.00018 -0.00028 0.00393 0.00364 0.00378 0.00401 0.00371 0.00386 -0.00007 0.00003 -0.00004 0.00006 0.00112 0.00137 -0.00004 0.00012 -0.00007 -0.00015 0.00043 -0.00005 -0.00006 -0.00001 0.00031 -0.00009 0.00005 0.00008 0.00006 -0.00004 0.00005 -0.00003 0.00002 -0.00031 -0.00031 0.00013 -0.00046 0.00002 0.00006 -0.00008 -0.00025 0.00007 0.00019 -0.00003 -0.00009 0.00012 -0.00012 0.00072 -0.00060 -0.00014 0.00043 -0.00029 0.00008 0.00015 -0.00022 0.00016 0.00015 0.00023 -0.00015 -0.00022 -0.00020 0.00021 0.00017 0.00000 -0.00028 -0.00007 -0.00005 -0.00056 -0.00053 -0.00035 0.00112 0.00014 0.00013 -0.00003 -0.00004 0.00022 -0.00045 -0.00012 0.00001 0.00002 0.00009 0.00010 0.00002 0.00008 -0.00006 0.00000 -0.00047 -0.00046 -0.00046 -0.00039 -0.00037 -0.00038 -0.00006 0.00012 -0.00006 0.00012 0.00007 -0.00011 0.00004 -0.00013 -0.00003 0.00000 -0.00001 0.00003 0.00505 0.00495 0.00499 0.00502 0.00492 0.00497 -0.00001 -0.00005 -0.00007 -0.00011 2.66387 2.76402 2.69626 2.66580 2.86178 2.67051 2.68360 2.67044 2.87270 2.07015 2.67677 2.07272 2.07136 2.08948 2.08949 2.08536 2.08922 2.08570 2.09287 2.09358 2.09358 2.07901 2.05391 2.04448 2.10090 2.13780 2.00081 2.16209 2.12027 2.06819 2.09836 2.11655 2.10300 2.10518 2.07501 2.12811 2.06869 2.08638 2.10231 2.08948 2.09140 1.94067 1.94077 1.93574 1.85351 1.89524 1.89522 1.94760 1.94242 1.94154 1.88309 1.87043 1.87526 1.94489 1.94480 1.83645 1.90869 1.91392 1.91385 3.13902 0.00075 1.06789 -1.06937 3.14092 -3.13831 0.00005 0.00046 3.13882 0.00017 3.13804 -3.13854 -0.00067 -1.02927 1.03228 -3.14007 2.10935 -2.11230 -0.00145 3.14027 -0.00076 0.00222 -3.13881 -0.00461 3.13642 3.12322 -0.01893 0.00482 -3.13596 -3.12286 0.01955 0.78198 2.88663 -1.30597 -2.37376 -0.26911 1.82147 -0.00267 3.13811 -3.14050 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000056 0.008753 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073326e-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 R22 1 1 2 2 2 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 3 10 3 6 8 5 5 7 9 11 7 12 13 14 15 16 17 18 19 20 21 22 1.4091 1.4619 1.4268 1.4106 1.5144 1.4133 1.4199 1.4132 1.5202 1.0955 1.4163 1.0969 1.0961 1.1057 1.1057 1.1035 1.1055 1.1037 1.1075 1.108 1.108 1.1001 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 3 3 3 6 1 1 2 5 5 7 3 3 4 2 2 7 4 4 6 2 2 2 14 14 15 4 4 4 17 17 18 1 1 1 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 6 8 8 2 5 5 7 9 9 4 11 11 7 12 12 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.707 117.1389 120.3693 122.4916 114.6525 123.8751 121.4721 118.5 120.2322 121.263 120.4995 120.5767 118.9237 121.9399 118.5027 119.557 120.449 119.7098 119.8412 111.1831 111.1895 110.8964 106.2069 108.6018 108.6 111.5775 111.2829 111.2423 107.9095 107.1718 107.4473 111.466 111.4589 105.241 109.2958 109.6515 109.6481 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 3 3 3 6 6 8 8 3 3 8 8 3 3 3 6 6 6 1 1 2 2 7 7 9 9 5 5 9 9 5 5 5 7 7 7 2 2 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 3 3 10 10 10 3 3 3 3 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 7 7 7 2 5 20 21 22 1 5 1 5 7 12 7 12 14 15 16 14 15 16 4 11 4 11 3 11 3 11 6 13 6 13 17 18 19 17 18 19 4 13 4 179.8547 0.0455 61.1734 -61.2446 179.9683 -179.8126 0.0017 0.0213 179.8355 0.0089 179.7921 -179.8211 -0.0379 -58.9457 59.1712 -179.8863 120.879 -121.0042 -0.0616 179.9273 -0.0503 0.1306 -179.847 -0.268 179.7099 178.945 -1.077 0.2782 -179.6773 -178.9264 1.1182 44.5148 165.1083 -75.1128 -136.2943 -15.7008 104.0781 -0.1525 179.803 -179.9334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,8,10,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s4s6;s2;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397507 0.000000 1.362778 1.394872 0.000000 3.653941 2.789645 2.415899 0.000000 2.378734 2.415860 1.394712 1.394911 0.000000 3.666197 1.394866 2.416027 2.415994 2.789751 0.000000 4.152382 2.415899 2.789687 1.394872 2.415999 1.394850 0.000000 2.857498 1.493268 2.510869 4.282833 3.789484 2.492352 3.777323 0.000000 4.879032 4.281043 3.781999 1.491398 2.500518 3.781547 2.499638 5.774217 0.000000 1.426005 3.676502 2.378267 4.086421 2.692020 4.792585 4.955751 4.283177 4.979051 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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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13220 0.85949 0.93782 0.88032 1.14480 1.02125 1.31072 0.32518 0.15738 0.47183 1.17428 0.81398 0.75364 0.35110 0.92530 0.90236 0.80113 -0.09618 -0.19745 0.21367 1.17435 0.81383 0.77452 0.28010 0.80947 0.94165 0.82987 0.05670 -0.09292 0.19344 1.17436 0.81395 0.75784 0.36313 0.91394 0.92559 0.76318 -0.18032 -0.21045 0.19937 1.17424 0.81397 0.74375 0.53330 0.92038 0.93623 0.81825 0.09236 0.21393 0.30048 1.17437 0.81401 0.75438 0.51847 0.92291 0.94086 0.76570 0.05310 0.20893 0.25183 1.17433 0.81404 0.74943 0.52812 0.93424 0.92049 0.78881 0.20529 0.08999 0.25632 1.17415 0.81430 0.72524 0.71145 0.90779 0.91163 0.93354 0.17448 0.20989 0.23764 1.17415 0.81427 0.72556 0.71627 0.90124 0.92440 0.92894 0.18137 0.22793 0.22971 1.17427 0.81429 0.74848 0.67784 0.98592 0.70864 0.97286 0.24166 0.05499 0.18324 0.52077 0.22940 0.52113 0.23986 0.52147 0.24327 0.51195 0.25404 0.51198 0.25416 0.51563 0.26720 0.51400 0.26465 0.51482 0.25956 0.51275 0.25475 0.51671 0.26066 0.51671 0.26046 0.51690 0.23410 0.2864 -1.6691 0.0397 1.6940 -58.3837 -50.5932 -63.0063 2.5203 0.0532 -0.0146 -1.0560 6.7345 -5.6785 2.5203 0.0532 -0.0146 9.8426 -0.7021 0.6448 -10.1786 -2.9002 -0.1434 -3.7606 -1.6866 -0.3261 -0.2248 -1166.4955 -798.5688 -86.1394 47.1061 -1.8967 48.6516 1.6055 1.9981 -0.8634 -311.0383 -213.8552 -161.1684 -1.1550 -0.4892 -0.3371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,8,10,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s4s6;s2;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387148 0.000000 1.409063 1.426820 0.000000 3.774912 2.878809 2.459709 0.000000 2.490513 2.477624 1.413253 1.419868 0.000000 3.673693 1.410615 2.421121 2.455930 2.808551 0.000000 4.218472 2.471778 2.811553 1.413162 2.434728 1.416322 0.000000 2.780331 1.514423 2.552289 4.393088 3.859625 2.564843 3.871418 0.000000 5.040052 4.398870 3.851108 1.520195 2.549634 3.857142 2.556911 5.913074 0.000000 1.461932 3.730571 2.457286 4.298788 2.879055 4.877391 5.113978 4.240380 5.243931 0.000000 2.765216 3.469802 2.184598 2.172710 1.095482 3.904029 3.424706 4.736049 2.738259 2.555770 0.000000 4.545435 2.160955 3.416276 3.444885 3.905420 1.096887 2.177574 2.765383 4.732800 5.844622 5.000891 0.000000 5.314022 3.456342 3.907578 2.175727 3.431696 2.179987 1.096091 4.743848 2.767307 6.189359 4.333911 2.502821 0.000000 2.748741 2.173958 2.865978 4.896147 4.205993 3.297820 4.516158 1.105665 6.391348 4.117618 4.963443 3.540278 5.417559 0.000000 2.752147 2.174048 2.867578 4.897835 4.208601 3.298598 4.518227 1.105678 6.387029 4.122435 4.967217 3.541822 5.420656 1.768457 0.000000 3.871832 2.168749 3.468479 4.906733 4.645566 2.670513 4.084621 1.103543 6.404091 5.333669 5.612976 2.409117 4.763132 1.794082 1.794073 0.000000 5.169951 4.917446 4.152543 2.183886 2.782390 4.569673 3.374610 6.403309 1.105542 5.132283 2.622535 5.500849 3.670676 6.719874 6.900320 6.993224 0.000000 5.913102 4.914793 4.629902 2.178814 3.456622 4.086118 2.677631 6.408221 1.103719 6.247881 3.788889 4.773666 2.440480 6.918380 6.981943 6.739787 1.786303 0.000000 5.372224 4.900041 4.276249 2.181169 2.978287 4.427155 3.190526 6.385954 1.107487 5.455410 2.992348 5.295726 3.375114 6.961522 6.697352 6.905145 1.780931 1.782615 0.000000 2.133209 4.105888 2.782517 4.218053 2.865899 5.108886 5.165732 4.777904 4.985145 1.108040 2.351062 6.115856 6.197228 4.874073 4.539471 5.836971 4.926526 6.049378 4.974901 0.000000 2.133123 4.104644 2.782913 4.217915 2.866201 5.106622 5.163355 4.775500 4.993740 1.108042 2.351541 6.112138 6.193469 4.532142 4.876814 5.833630 4.669127 5.976029 5.336048 1.807463 0.000000 2.047684 4.434268 3.334837 5.368179 3.952392 5.703775 6.096876 4.612155 6.343931 1.100095 3.649499 6.593113 7.185601 4.336871 4.341699 5.712734 6.214452 7.344193 6.536763 1.804943 1.804908 0.000000 1.7889032 1.1302339 0.7019106 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3449 LenP2D= 12242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.22D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.579293952559 -424.655659881647 -0.076365929088 -424.780246861638 -0.124586979991 -424.782414078665 -0.002167217027 -424.791266617940 -0.008852539275 -424.791544923624 -0.000278305684 -424.791547164511 -0.000002240887 -424.791551439793 -0.000004275282 -424.791572669516 -0.000021229723 -424.791572746339 -0.000000076823 -424.791572792257 -0.000000045918 -424.791572823879 -0.000000031622 -424.791572828438 -0.000000004559 -424.791572828499 -0.000000000061 -424.791572828515 -0.000000000016 -424.791572828518 -0.000000000003 -424.791572829 16 4.233062135405e+02 -2.020742828356e+03 6.567148374510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104158. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12693650e-01 -6.56677751e-01 1.56291237e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035323975 0.013836386 -0.000080796 -0.013659510 0.023414318 -0.000046749 0.022331141 -0.014304026 0.000548321 0.010327476 0.002221570 -0.001850877 0.013377469 -0.003804734 0.000186421 0.004680132 -0.001533824 0.000610395 0.008495434 0.007768253 0.000088807 -0.006697913 0.002983388 -0.000187912 0.006972628 -0.004067048 -0.002425938 -0.016026990 -0.013703472 0.000021052 -0.003365778 -0.005034060 -0.000319806 -0.003353906 0.005962291 -0.000098215 0.006767367 0.000745905 -0.000350909 -0.008017066 -0.001615880 -0.002848688 -0.007980114 -0.001651559 0.002901720 0.002862170 0.004720255 -0.000008618 0.000959186 -0.007253547 -0.002035161 0.004778303 0.002829421 0.000128969 0.004054273 -0.005554897 0.005785805 0.007557802 -0.004227628 0.003658614 0.007561370 -0.004229249 -0.003673772 -0.006299499 0.002498137 -0.000002661 0.035323975 0.008362331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.803299649501 -424.803308073409 -0.000008423907 -424.803307405602 0.000000667807 -424.803311157869 -0.000003752267 -424.803311246833 -0.000000088964 -424.803311255313 -0.000000008480 -424.803311256478 -0.000000001166 -424.803311256506 -0.000000000027 -424.803311256513 -0.000000000008 -424.803311257 9 4.225888150106e+02 -2.001259650797e+03 6.474533163431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101803. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.786271 -9.953034 -9.947474 -9.908119 -9.902877 -9.894758 -9.894135 -9.888491 -9.887767 -9.879291 -0.961129 -0.769767 -0.707255 -0.670502 -0.642653 -0.631415 -0.580212 -0.534167 -0.510575 -0.458328 -0.427676 -0.414924 -0.408874 -0.390183 -0.368336 -0.364945 -0.357193 -0.348942 -0.344523 -0.324441 -0.308017 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4.225888150106D+02 PT434.400S Tue Jun 6 17:32:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.240977 0.358151 0.218996 0.479414 -0.546883 -0.404569 -0.461041 -0.800106 -0.823851 -0.562194 0.249825 0.239006 0.235263 0.234010 0.233865 0.217176 0.221343 0.225620 0.232501 0.222625 0.222830 0.248995 0.00000 -9.89476 -9.89414 -9.88849 -9.88777 -9.87929 -0.96113 -0.76977 -0.70726 -0.67050 -0.64265 -0.63141 -0.58021 -0.53417 -0.51057 -0.45833 -0.42768 -0.41492 -0.40887 -0.39018 -0.36834 -0.36494 -0.35719 -0.34894 -0.34452 -0.32444 -0.30802 -0.30744 -0.29442 -0.27104 -0.26386 -0.20673 -0.18149 -0.02498 -0.01558 0.04659 0.09061 0.10021 0.10404 0.10766 0.12890 0.13948 0.15098 0.15512 0.16014 0.16816 0.17307 0.18121 0.18359 0.19270 0.19495 0.20639 0.22844 0.23182 0.25290 0.25605 0.26736 0.27057 0.27985 0.29519 0.31121 0.32360 0.32498 0.32824 0.36744 0.38061 0.38248 0.39717 0.40682 0.41435 0.42495 0.42631 0.44910 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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 -18.78627 -9.95303 -9.94747 -9.90812 -9.90288 -9.89476 -9.89414 -9.88849 -9.88777 -9.87929 -0.96113 -0.76977 -0.70726 -0.67050 -0.64265 -0.63141 -0.58021 -0.53417 -0.51057 -0.45833 -0.42768 -0.41492 -0.40887 -0.39018 -0.36834 -0.36494 -0.35719 -0.34894 -0.34452 -0.32444 -0.30802 -0.30744 -0.29442 -0.27104 -0.26386 -0.20673 -0.18149 -0.02498 -0.01558 0.04659 0.09061 0.10021 0.10404 0.10766 0.12890 0.13948 0.15098 0.15512 0.16014 0.16816 0.17307 0.18121 0.18359 0.19270 0.19495 0.20639 0.22844 0.23182 0.25290 0.25605 0.26736 0.27057 0.27985 0.29519 0.31121 0.32360 0.32498 0.32824 0.36744 0.38061 0.38248 0.39717 0.40682 0.41435 0.42495 0.42631 0.44910 0.45515 0.46118 0.46552 0.47688 0.52913 0.54514 0.59351 0.62984 0.65115 0.66849 0.72740 0.74615 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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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85937 0.94397 0.90396 1.09935 1.01995 1.31090 0.32369 0.19568 0.48442 1.17437 0.81401 0.75405 0.38977 0.91442 0.89009 0.78612 -0.09643 -0.17594 0.21541 1.17446 0.81386 0.77260 0.34976 0.79065 0.92170 0.81699 0.02987 -0.08270 0.20635 1.17442 0.81402 0.75657 0.39754 0.89666 0.91435 0.75894 -0.17664 -0.21188 0.20440 1.17429 0.81403 0.74219 0.55201 0.90322 0.92720 0.81466 0.07717 0.20933 0.29980 1.17441 0.81405 0.75343 0.53279 0.91218 0.93379 0.76221 0.03844 0.20261 0.25754 1.17437 0.81409 0.74874 0.54361 0.92532 0.90924 0.78527 0.19588 0.08307 0.26188 1.17419 0.81432 0.72404 0.72033 0.89347 0.90768 0.92903 0.17117 0.21200 0.23968 1.17420 0.81431 0.72342 0.73129 0.88896 0.91692 0.92278 0.18224 0.22892 0.23174 1.17435 0.81431 0.74785 0.68459 0.97348 0.69866 0.96310 0.23193 0.05923 0.18901 0.51600 0.24617 0.51682 0.25478 0.51664 0.25560 0.50703 0.25658 0.50706 0.25669 0.51179 0.27710 0.50960 0.26794 0.51103 0.26507 0.50765 0.26109 0.51176 0.26940 0.51175 0.26933 0.51337 0.24432 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.273609 0.334138 0.206453 0.471607 -0.513906 -0.381456 -0.441464 -0.785904 -0.814775 -0.536512 0.237833 0.228402 0.227761 0.236390 0.236245 0.211113 0.222462 0.223902 0.231264 0.218831 0.218920 0.242304 0.00000 8.02919782e-02 -6.76326267e-01 1.51563288e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2041 -1.7190 0.0385 1.7316 -56.8219 -50.7259 -63.7704 2.4203 0.0994 -0.0345 0.2841 6.3802 -6.6643 2.4203 0.0994 -0.0345 5.0873 -1.3213 0.9525 -10.8262 -4.9349 0.0807 -4.6589 -1.8948 -0.3122 -0.3808 -1234.2409 -796.4668 -87.6468 48.1748 -0.4828 43.6104 1.6296 2.8729 -0.7670 -321.9089 -232.0142 -162.0706 -1.6507 -0.3872 -0.6831 0 -424.8033113 9.588E-9 9.993E-5 0.2112483,4.7434966,-4.9547449,1.7994546,0.0739349,-0.0256621 C01 [X(C9H12O1)] 0.080292 -0.6763263 0.0151563 @ -0.000220851 0.000168652 0.000001578 -0.000000479 -0.000193606 -0.000004463 0.000211357 0.000213687 0.000003989 0.000138728 0.000030312 0.000008668 -0.000230547 -0.000082135 0.000048565 -0.000112218 0.000217939 -0.000006343 0.000122480 -0.000088698 -0.000045185 0.000045069 -0.000020056 0.000005929 -0.000039515 0.000010995 0.000024106 0.000183871 -0.000432094 -0.000002954 0.000100876 -0.000012836 -0.000001109 0.000046235 -0.000034950 0.000001840 0.000008531 0.000027297 0.000000930 -0.000016418 0.000033473 -0.000023968 -0.000014163 0.000028269 0.000020511 -0.000027886 0.000012986 0.000002539 0.000040873 0.000003793 -0.000048566 0.000014918 -0.000022720 0.000012779 -0.000012543 -0.000034446 -0.000004132 -0.000083010 0.000092635 -0.000005714 -0.000085761 0.000090659 0.000009073 -0.000069547 -0.000009156 0.000001926 124.09570000000001 AuxInfo=1/0/N:9,8,10,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s4s6;s2;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074350 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,8,10,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s4s6;s2;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26296.inp" -scrdir="/scratch/" chk=000074350-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 000074350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000481 0.000102 0.155107 0.036895 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.354187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.4141997817 124 288 124 37 37 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,8,10,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s4s6;s2;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387148 0.000000 1.409063 1.426820 0.000000 3.774913 2.878809 2.459710 0.000000 2.490513 2.477624 1.413254 1.419868 0.000000 3.673693 1.410615 2.421121 2.455931 2.808551 0.000000 4.218472 2.471778 2.811553 1.413162 2.434728 1.416323 0.000000 2.780331 1.514424 2.552289 4.393088 3.859625 2.564843 3.871419 0.000000 5.040053 4.398869 3.851108 1.520195 2.549634 3.857142 2.556911 5.913074 0.000000 1.461932 3.730571 2.457286 4.298788 2.879055 4.877391 5.113978 4.240380 5.243931 0.000000 2.765217 3.469802 2.184599 2.172709 1.095481 3.904029 3.424706 4.736049 2.738259 2.555770 0.000000 4.545435 2.160956 3.416276 3.444886 3.905421 1.096888 2.177574 2.765383 4.732800 5.844622 5.000891 0.000000 5.314022 3.456342 3.907579 2.175727 3.431696 2.179988 1.096091 4.743848 2.767306 6.189359 4.333911 2.502821 0.000000 2.748741 2.173959 2.865978 4.896148 4.205994 3.297820 4.516158 1.105665 6.391349 4.117619 4.963444 3.540279 5.417560 0.000000 2.752146 2.174049 2.867578 4.897836 4.208601 3.298598 4.518227 1.105678 6.387029 4.122434 4.967217 3.541823 5.420657 1.768457 0.000000 3.871832 2.168750 3.468479 4.906734 4.645567 2.670513 4.084621 1.103544 6.404091 5.333669 5.612977 2.409117 4.763132 1.794082 1.794073 0.000000 5.169951 4.917445 4.152543 2.183885 2.782390 4.569673 3.374610 6.403308 1.105542 5.132282 2.622534 5.500849 3.670676 6.719874 6.900320 6.993225 0.000000 5.913102 4.914793 4.629903 2.178814 3.456622 4.086118 2.677630 6.408221 1.103719 6.247881 3.788889 4.773666 2.440479 6.918380 6.981943 6.739787 1.786304 0.000000 5.372224 4.900041 4.276250 2.181169 2.978287 4.427155 3.190526 6.385954 1.107488 5.455411 2.992348 5.295727 3.375115 6.961523 6.697353 6.905146 1.780931 1.782616 0.000000 2.133209 4.105888 2.782517 4.218052 2.865899 5.108885 5.165731 4.777904 4.985145 1.108040 2.351062 6.115856 6.197227 4.874073 4.539471 5.836971 4.926526 6.049378 4.974901 0.000000 2.133123 4.104644 2.782913 4.217915 2.866201 5.106622 5.163355 4.775500 4.993740 1.108042 2.351542 6.112138 6.193469 4.532143 4.876813 5.833630 4.669127 5.976029 5.336048 1.807463 0.000000 2.047684 4.434268 3.334837 5.368179 3.952392 5.703775 6.096876 4.612154 6.343931 1.100095 3.649499 6.593114 7.185601 4.336872 4.341699 5.712734 6.214452 7.344193 6.536764 1.804944 1.804909 0.000000 C9H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,8,10,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s4s6;s2;s4;s1;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7889036 1.1302338 0.7019106 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= 3570 NPrTT= 18012 LenC2= 3449 LenP2D= 12242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.22D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.609053250019 -424.676456843708 -0.067403593689 -424.790066592206 -0.113609748499 -424.793725402433 -0.003658810226 -424.802881570312 -0.009156167879 -424.803303285882 -0.000421715570 -424.803308950317 -0.000005664434 -424.803316021727 -0.000007071411 -424.803292533001 0.000023488726 -424.803292635696 -0.000000102695 -424.803292690727 -0.000000055030 -424.803292747350 -0.000000056623 -424.803292753864 -0.000000006513 -424.803292753988 -0.000000000125 -424.803292754003 -0.000000000015 -424.803292753999 0.000000000004 -424.803292754 16 4.225888614198e+02 -2.001259685278e+03 6.474533313222e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31102011. IVT= 66666 IEndB= 66666 NGot= 4160749568 MDV= 4130647778 LenX= 4130647778 LenY= 4130631961 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31100379. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 2.38D+02 8.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 8.32D+01 1.76D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 3.18D-01 8.52D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 8.18D-05 9.37D-04. 32 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 4.38D-09 6.12D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 1.84D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.956 0.238 115.045 0.205 -0.174 56.078 234.071 4.122 210.130 0.190 -0.349 85.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT444.500S Tue Jun 6 17:33:31 2017 -18.78627 -9.95303 -9.94748 -9.90812 -9.90288 -9.89476 -9.89414 -9.88849 -9.88777 -9.87929 -0.96113 -0.76976 -0.70725 -0.67050 -0.64265 -0.63142 -0.58021 -0.53417 -0.51057 -0.45833 -0.42768 -0.41492 -0.40887 -0.39018 -0.36834 -0.36495 -0.35719 -0.34894 -0.34452 -0.32444 -0.30802 -0.30744 -0.29442 -0.27104 -0.26386 -0.20673 -0.18149 -0.02498 -0.01558 0.04659 0.09061 0.10022 0.10404 0.10766 0.12890 0.13948 0.15098 0.15512 0.16014 0.16816 0.17307 0.18121 0.18359 0.19269 0.19496 0.20639 0.22844 0.23181 0.25289 0.25605 0.26736 0.27057 0.27985 0.29519 0.31121 0.32360 0.32498 0.32824 0.36744 0.38061 0.38248 0.39717 0.40681 0.41435 0.42495 0.42630 0.44909 0.45515 0.46118 0.46553 0.47689 0.52914 0.54515 0.59352 0.62984 0.65115 0.66850 0.72740 0.74616 0.76112 0.79371 0.81971 0.86677 0.89566 0.91315 0.96059 0.97676 0.99721 1.04361 1.05470 1.06248 1.07610 1.08252 1.08951 1.11266 1.13531 1.17064 1.18908 1.21251 1.29299 1.32295 1.36034 1.44676 1.79087 22.30595 22.51777 22.55054 22.59216 22.63546 22.65241 22.69076 22.71375 22.80498 41.56454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.273620 0.334176 0.206470 0.471585 -0.513899 -0.381437 -0.441490 -0.785923 -0.814779 -0.536526 0.237828 0.228398 0.227767 0.236392 0.236246 0.211118 0.222463 0.223906 0.231265 0.218834 0.218922 0.242306 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 -0.273620 0.334176 0.206470 0.471585 -0.276071 -0.153039 -0.213723 -0.102167 -0.137146 0.143535 0.00000 9.97951580e-02 -6.73743036e-01 1.51090921e-02 1.28955533e+02 2.38149192e-01 1.15044706e+02 2.04822170e-01 -1.74183137e-01 5.60776769e+01 -32.2624 -8.1944 -4.5147 0.0001 0.0004 0.0006 8.2780 94.1935 127.9011 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.9716 94.1908 127.8992 134.0981 191.0348 196.4369 264.6857 269.4132 318.8004 350.5385 448.4039 450.6787 505.4004 530.5078 587.2165 702.8209 722.1635 754.1840 813.3540 854.1594 899.8715 942.0955 980.0318 1006.2908 1012.9506 1044.3396 1048.5296 1113.7633 1131.6905 1150.3758 1164.2221 1215.2590 1262.9493 1283.7622 1378.5038 1394.1584 1397.2747 1406.0695 1442.9275 1457.1690 1465.5736 1466.7470 1470.8969 1472.9456 1480.7742 1508.4405 1594.0113 1620.6899 2954.2160 2972.3446 2981.2025 3039.2889 3050.9798 3059.2358 3082.8718 3088.2207 3117.2310 3120.7016 3139.1838 3144.2721 1.0228 2.3882 1.2537 2.4080 1.9166 2.9620 1.4918 2.6380 3.3363 3.0109 2.9920 4.2951 3.5386 5.2128 3.7507 5.7305 2.9271 4.1427 1.2613 1.4268 3.8508 1.3385 1.9093 1.4855 2.8722 1.5436 1.5170 1.2632 2.3338 1.3848 1.6899 1.8489 5.0245 1.3727 4.1364 1.2613 1.5285 2.0180 1.2643 1.0456 1.0520 1.0873 1.0529 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