Gaussian 09 GINC-KIMIK2125 CBGUSER 000089313 EM64L-G09RevD.01 17-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 136.1064 0 1 AuxInfo=1/0/N:7,3,4,9,11,8,2,6,10,5,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s5;s6;s1s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29200.inp" -scrdir="/scratch/" chk=000089313.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 000089313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 10 23 3 5 7 12 4 13 14 6 15 16 6 8 9 17 18 19 10 20 11 21 11 22 1.3623 0.9726 1.5439 1.5025 1.524 1.0957 1.5368 1.095 1.0996 1.4956 1.0948 1.0935 1.4006 1.3857 1.3846 1.0959 1.0951 1.0955 1.3964 1.0852 1.3965 1.0847 1.4038 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 3 3 3 5 5 7 2 2 2 4 4 13 3 3 3 6 6 15 2 2 6 4 4 5 2 2 2 17 17 18 5 5 10 6 6 11 1 1 8 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 5 7 12 7 12 12 4 13 14 13 14 14 6 15 16 15 16 16 6 8 8 5 9 9 17 18 19 18 19 19 10 20 20 11 21 21 8 11 11 10 22 22 108.9252 100.832 112.4812 109.9526 112.0308 111.0102 110.2255 107.0463 113.3574 108.6801 112.2467 108.5573 106.8306 101.2016 111.2464 111.3481 110.187 112.528 110.074 111.0768 127.9895 120.9272 111.0077 127.8747 121.076 111.9744 110.5142 110.871 107.9256 107.4859 107.9076 118.3687 120.8066 120.8248 118.3255 121.156 120.5185 119.7587 119.5952 120.6447 120.6532 119.0097 120.337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 23 23 5 5 5 7 7 7 12 12 12 3 3 7 7 12 12 3 3 3 5 5 5 12 12 12 2 2 2 13 13 13 14 14 14 3 3 15 15 16 16 2 2 8 8 2 2 6 6 4 4 5 5 5 5 20 20 6 6 21 21 1 1 8 8 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 11 4 13 14 4 13 14 4 13 14 6 8 6 8 6 8 17 18 19 17 18 19 17 18 19 6 15 16 6 15 16 6 15 16 5 9 5 9 5 9 4 9 4 9 10 20 10 20 11 21 11 21 1 11 1 11 10 22 10 22 9 22 9 22 179.8495 0.2841 -28.2633 -152.5791 88.805 91.2417 -33.074 -151.69 -145.5094 90.1749 -28.4411 17.0848 -163.8443 -102.744 76.327 133.5506 -47.3784 -56.573 63.7812 -176.6136 56.1864 176.5406 -63.8542 -179.6693 -59.315 60.2902 28.7657 -88.2631 148.5509 153.757 36.7282 -86.4578 -88.3835 154.5878 31.4018 -18.3224 164.0309 99.4789 -78.1679 -137.263 45.0903 0.7434 178.5747 -178.403 -0.5718 -179.0072 1.0392 -0.0177 -179.9713 178.2494 -1.7295 0.8145 -179.1644 -179.2237 0.3372 0.7299 -179.7093 -0.4913 179.61 179.4878 -0.4109 179.479 -0.6236 -0.0825 179.8148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3945 LenP2D= 14224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.89D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00453 0.01099 0.01419 0.01669 0.02079 0.02104 0.02116 0.02188 0.02209 0.02214 0.02224 0.03351 0.03370 0.04348 0.05097 0.05418 0.05593 0.05606 0.06068 0.06273 0.07097 0.07578 0.08096 0.10210 0.13229 0.14606 0.16000 0.16000 0.16000 0.16019 0.16088 0.16910 0.19339 0.21391 0.22724 0.23507 0.24477 0.25073 0.27088 0.27988 0.29733 0.30623 0.32433 0.33736 0.34148 0.34174 0.34200 0.34215 0.34265 0.34334 0.34404 0.35119 0.35402 0.35491 0.39064 0.42784 0.44951 0.45543 0.47290 0.47790 0.50949 0.53051 RFO step: Lambda=-1.77833516D-06. 1 2 3 0.00120961 0.00000127 0.00000000 0.00000125 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.66454 1.86955 2.95996 2.88909 2.93335 2.09256 2.95182 2.08798 2.09074 2.88028 2.09642 2.08856 2.68482 2.65740 2.66133 2.09001 2.08999 2.08890 2.67503 2.06900 2.67582 2.07167 2.67827 2.07577 1.93093 1.78399 1.96662 1.93741 1.94536 1.94250 1.88779 1.84411 1.95855 1.90742 1.96710 1.90316 1.88255 1.79505 1.93685 1.96255 1.93089 1.97550 1.86446 1.93253 2.23646 2.11367 1.92659 2.26321 2.09331 1.93538 1.93269 1.93852 1.88920 1.87879 1.88730 2.06841 2.13638 2.07835 2.08822 2.10864 2.08632 2.03409 2.13650 2.11259 2.09015 2.09824 2.09478 3.13809 0.00071 -0.47974 -2.62996 1.56579 1.61024 -0.53997 -2.62740 -2.55256 1.58042 -0.50702 0.31260 -2.86409 -1.79222 1.31428 2.38180 -0.79489 -0.96896 1.12861 -3.05731 1.02502 3.12260 -1.06332 -3.11729 -1.01971 1.07755 0.47335 -1.59182 2.60416 2.61813 0.55296 -1.53425 -1.57506 2.64296 0.55575 -0.28843 2.86713 1.78092 -1.34671 -2.41046 0.74510 -0.01665 3.11255 -3.12600 0.00319 -3.11057 0.04142 -0.00731 -3.13851 3.12931 -0.01852 0.00282 3.13818 -3.13186 0.00558 -0.00031 3.13713 -0.00451 3.13083 -3.13995 -0.00460 3.13747 0.00211 0.00028 -3.13508 0.00052 -0.00016 -0.00001 -0.00012 0.00017 -0.00013 0.00002 -0.00005 -0.00007 -0.00023 -0.00011 -0.00002 0.00026 -0.00009 -0.00029 -0.00012 -0.00010 -0.00007 0.00009 -0.00006 0.00035 -0.00005 -0.00009 -0.00009 -0.00004 0.00005 -0.00005 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00005 0.00002 0.00002 0.00003 -0.00008 0.00007 0.00000 -0.00004 -0.00001 -0.00004 0.00004 -0.00006 0.00016 -0.00010 -0.00002 -0.00013 0.00015 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00006 -0.00006 -0.00008 0.00001 0.00007 0.00005 -0.00011 0.00006 -0.00004 -0.00010 0.00014 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00002 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00104 0.00024 -0.00017 -0.00029 0.00028 -0.00012 -0.00030 -0.00008 -0.00022 -0.00036 0.00006 0.00000 -0.00005 -0.00020 -0.00033 -0.00010 -0.00012 -0.00013 0.00012 -0.00019 0.00010 -0.00005 -0.00054 -0.00018 0.00029 0.00039 -0.00027 0.00019 -0.00024 0.00012 -0.00016 -0.00027 -0.00010 0.00026 -0.00026 0.00012 0.00026 0.00037 0.00004 -0.00003 0.00035 -0.00017 -0.00052 -0.00019 0.00026 -0.00007 -0.00003 0.00006 -0.00003 -0.00007 -0.00013 -0.00025 0.00011 0.00014 0.00022 -0.00010 0.00055 -0.00046 0.00023 -0.00011 -0.00012 -0.00017 -0.00011 0.00028 -0.00032 0.00010 0.00022 -0.00013 -0.00012 0.00044 0.00101 0.00057 0.00027 0.00083 0.00039 0.00000 0.00056 0.00013 -0.00020 0.00005 0.00001 0.00026 0.00030 0.00055 0.00115 0.00116 0.00118 0.00132 0.00133 0.00135 0.00121 0.00122 0.00124 -0.00050 -0.00114 -0.00048 -0.00097 -0.00161 -0.00095 -0.00072 -0.00136 -0.00070 0.00028 0.00012 0.00070 0.00053 0.00016 0.00000 -0.00006 0.00009 -0.00029 -0.00015 -0.00007 0.00020 0.00020 0.00047 0.00019 0.00025 0.00001 0.00008 -0.00010 -0.00012 -0.00036 -0.00038 0.00007 -0.00003 0.00000 -0.00009 -0.00003 0.00007 -0.00002 0.00008 0.00055 -0.00046 -0.00002 -0.00023 0.00055 -0.00026 0.00035 -0.00010 -0.00007 -0.00049 -0.00032 0.00001 0.00084 -0.00013 -0.00038 -0.00025 -0.00020 -0.00011 0.00011 0.00001 0.00073 -0.00006 0.00009 -0.00015 -0.00110 -0.00008 -0.00028 -0.00017 0.00015 0.00032 0.00006 0.00009 0.00043 0.00013 0.00045 0.00024 -0.00130 -0.00002 0.00032 -0.00038 0.00005 -0.00048 0.00049 -0.00007 0.00044 -0.00038 0.00000 -0.00063 0.00063 -0.00035 0.00010 0.00036 -0.00013 0.00000 0.00001 -0.00006 0.00024 -0.00018 -0.00047 0.00009 0.00038 -0.00010 -0.00024 0.00035 -0.00007 -0.00073 0.00080 -0.00068 -0.00068 -0.00026 -0.00114 0.00014 -0.00027 -0.00115 0.00013 -0.00051 -0.00139 -0.00012 0.00049 0.00030 0.00079 0.00061 0.00040 0.00021 0.00194 0.00161 0.00193 0.00176 0.00144 0.00175 0.00230 0.00197 0.00228 -0.00002 -0.00022 -0.00081 0.00085 0.00064 0.00006 -0.00034 -0.00054 -0.00113 0.00039 0.00055 0.00078 0.00094 0.00112 0.00128 -0.00055 -0.00070 -0.00040 -0.00055 0.00051 -0.00003 0.00031 -0.00023 0.00029 0.00034 0.00047 0.00052 0.00000 0.00000 0.00052 0.00052 -0.00017 0.00019 -0.00021 0.00014 -0.00006 -0.00041 -0.00006 -0.00042 0.00158 -0.00022 -0.00019 -0.00051 0.00082 -0.00038 0.00005 -0.00018 -0.00028 -0.00085 -0.00026 0.00001 0.00079 -0.00033 -0.00071 -0.00035 -0.00032 -0.00023 0.00023 -0.00018 0.00083 -0.00011 -0.00045 -0.00032 -0.00081 0.00031 -0.00055 0.00002 -0.00009 0.00044 -0.00011 -0.00018 0.00033 0.00039 0.00020 0.00037 -0.00104 0.00036 0.00036 -0.00041 0.00041 -0.00065 -0.00003 -0.00026 0.00071 -0.00044 -0.00003 -0.00057 0.00060 -0.00041 -0.00004 0.00011 -0.00001 0.00015 0.00022 -0.00015 0.00079 -0.00063 -0.00024 -0.00002 0.00027 -0.00028 -0.00035 0.00063 -0.00039 -0.00063 0.00102 -0.00081 -0.00080 0.00019 -0.00013 0.00071 0.00000 -0.00031 0.00052 -0.00051 -0.00083 0.00001 0.00029 0.00035 0.00080 0.00087 0.00070 0.00076 0.00309 0.00278 0.00311 0.00308 0.00277 0.00310 0.00350 0.00319 0.00352 -0.00052 -0.00136 -0.00129 -0.00012 -0.00096 -0.00089 -0.00106 -0.00190 -0.00183 0.00067 0.00067 0.00148 0.00147 0.00128 0.00128 -0.00061 -0.00061 -0.00069 -0.00070 0.00044 0.00017 0.00051 0.00024 0.00048 0.00059 0.00048 0.00059 -0.00011 -0.00012 0.00016 0.00014 -0.00010 0.00016 -0.00021 0.00005 -0.00009 -0.00035 -0.00008 -0.00033 2.66613 1.86933 2.95977 2.88858 2.93417 2.09217 2.95186 2.08780 2.09046 2.87943 2.09616 2.08857 2.68561 2.65707 2.66062 2.08966 2.08967 2.08866 2.67525 2.06882 2.67665 2.07155 2.67782 2.07545 1.93012 1.78430 1.96607 1.93743 1.94527 1.94295 1.88769 1.84393 1.95888 1.90781 1.96730 1.90353 1.88151 1.79540 1.93720 1.96215 1.93129 1.97485 1.86443 1.93227 2.23717 2.11322 1.92656 2.26263 2.09391 1.93497 1.93265 1.93863 1.88918 1.87894 1.88752 2.06826 2.13717 2.07772 2.08797 2.10861 2.08658 2.03381 2.13615 2.11322 2.08976 2.09761 2.09580 3.13727 -0.00009 -0.47956 -2.63008 1.56651 1.61024 -0.54028 -2.62688 -2.55307 1.57959 -0.50701 0.31289 -2.86374 -1.79141 1.31515 2.38250 -0.79413 -0.96587 1.13139 -3.05420 1.02810 3.12537 -1.06022 -3.11378 -1.01652 1.08107 0.47284 -1.59318 2.60287 2.61801 0.55200 -1.53514 -1.57611 2.64106 0.55392 -0.28775 2.86779 1.78240 -1.34524 -2.40917 0.74637 -0.01725 3.11193 -3.12669 0.00249 -3.11013 0.04159 -0.00680 -3.13827 3.12979 -0.01792 0.00330 3.13877 -3.13196 0.00546 -0.00015 3.13727 -0.00461 3.13099 -3.14016 -0.00455 3.13738 0.00177 0.00020 -3.13541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000519 0.000086 0.005436 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.981321e-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 R23 R24 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 10 23 3 5 7 12 4 13 14 6 15 16 6 8 9 17 18 19 10 20 11 21 11 22 1.41 0.9893 1.5663 1.5288 1.5523 1.1073 1.562 1.1049 1.1064 1.5242 1.1094 1.1052 1.4207 1.4062 1.4083 1.106 1.106 1.1054 1.4156 1.0949 1.416 1.0963 1.4173 1.0985 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 A38 A39 A40 A41 A42 A43 10 3 3 3 5 5 7 2 2 2 4 4 13 3 3 3 6 6 15 2 2 6 4 4 5 2 2 2 17 17 18 5 5 10 6 6 11 1 1 8 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 5 7 12 7 12 12 4 13 14 13 14 14 6 15 16 15 16 16 6 8 8 5 9 9 17 18 19 18 19 19 10 20 20 11 21 21 8 11 11 10 22 22 110.6343 102.2149 112.6791 111.0052 111.4612 111.2972 108.1626 105.6597 112.2166 109.2873 112.7066 109.0433 107.8623 102.8486 110.9731 112.4461 110.6318 113.188 106.8255 110.7256 128.1398 121.1042 110.3855 129.6722 119.9376 110.8892 110.7349 111.0688 108.2429 107.647 108.1342 118.5113 122.4056 119.0805 119.6459 120.816 119.5371 116.5446 122.4122 121.0427 119.7567 120.2203 120.0221 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 23 23 5 5 5 7 7 7 12 12 12 3 3 7 7 12 12 3 3 3 5 5 5 12 12 12 2 2 2 13 13 13 14 14 14 3 3 15 15 16 16 2 2 8 8 2 2 6 6 4 4 5 5 5 5 20 20 6 6 21 21 1 1 8 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 11 4 13 14 4 13 14 4 13 14 6 8 6 8 6 8 17 18 19 17 18 19 17 18 19 6 15 16 6 15 16 6 15 16 5 9 5 9 5 9 4 9 4 9 10 20 10 20 11 21 11 21 1 11 1 11 10 22 10 22 9 22 9 179.7992 0.0408 -27.4873 -150.6854 89.7134 92.2602 -30.938 -150.5391 -146.2506 90.5512 -29.0499 17.9105 -164.1003 -102.6865 75.3028 136.4671 -45.5437 -55.5176 64.6648 -175.1709 58.7295 178.9119 -60.9238 -178.6074 -58.425 61.7393 27.1211 -91.2046 149.2071 150.0079 31.6821 -87.9061 -90.2441 151.4302 31.8419 -16.5257 164.2742 102.0395 -77.1607 -138.109 42.6909 -0.9537 178.3358 -179.1067 0.1828 -178.2226 2.373 -0.4191 -179.8235 179.2964 -1.061 0.1616 179.8043 -179.4421 0.3197 -0.0176 179.7443 -0.2585 179.3835 -179.9057 -0.2637 179.7637 0.121 0.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:7,3,4,9,11,8,2,6,10,5,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s5;s6;s1s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.978167 0.000000 5.950302 1.543859 0.000000 5.612908 2.477157 1.536805 0.000000 3.636934 1.502469 2.347926 2.387572 0.000000 4.131302 2.394286 2.343438 1.495631 1.400594 0.000000 5.573816 1.524027 2.550598 3.297439 2.509562 3.341189 0.000000 2.386227 2.596290 3.697609 3.701028 1.385736 2.424237 3.320692 0.000000 3.669911 3.707887 3.691549 2.587849 2.425067 1.384641 4.561434 2.827535 0.000000 1.362266 3.829641 4.662085 4.251586 2.389360 2.769194 4.541332 1.396401 2.433036 0.000000 2.390677 4.259675 4.659725 3.820975 2.770393 2.387928 5.047396 2.432890 1.396451 1.403803 0.000000 5.191811 1.095689 2.176815 3.364924 2.153699 3.217354 2.162820 2.877326 4.452087 4.200142 4.834495 0.000000 6.941958 2.218787 1.095007 2.198867 3.306213 3.297454 2.679283 4.642089 4.627640 5.661930 5.656012 2.758442 0.000000 6.189101 2.163315 1.099558 2.155543 2.818501 2.809512 3.434420 4.035013 4.025233 4.949002 4.945260 2.326298 1.762187 0.000000 6.080073 2.970193 2.186256 1.094787 2.975068 2.136715 3.288135 4.229999 3.034363 4.742022 4.262905 3.990277 2.433968 3.043583 0.000000 6.201109 3.388375 2.186590 1.093545 3.241974 2.164721 4.338905 4.477815 2.880894 4.855221 4.211844 4.119448 2.730739 2.352024 1.793387 0.000000 5.718851 2.184840 2.800596 3.071163 2.763267 3.212008 1.095880 3.635805 4.309489 4.630924 4.909046 3.086907 2.852179 3.847683 2.722647 4.140206 0.000000 6.613590 2.166002 2.834566 3.859285 3.457034 4.212321 1.095076 4.323262 5.507772 5.591587 6.086407 2.502237 2.563744 3.632081 3.804368 4.806864 1.771684 0.000000 5.202158 2.170779 3.503030 4.176646 2.805534 3.887363 1.095463 3.148383 4.948010 4.384434 5.143325 2.513952 3.743075 4.282004 4.193328 5.236714 1.767037 1.771144 0.000000 2.640589 2.877426 4.232732 4.540121 2.153647 3.410963 3.389393 1.085188 3.912714 2.163458 3.419986 2.843023 5.081030 4.532835 5.044258 5.365983 3.920927 4.292859 2.921700 0.000000 4.547812 4.548976 4.228324 2.875345 3.413231 2.155940 5.365806 3.912255 1.084750 3.417643 2.159917 5.340340 5.062642 4.523358 3.180343 2.839158 4.984409 6.248322 5.856377 4.997425 0.000000 2.637267 5.345513 5.680629 4.721510 3.857621 3.371561 6.098869 3.417477 2.145862 2.166681 1.087228 5.909128 6.667471 5.927468 5.102094 4.977890 5.895291 7.147467 6.159320 4.319110 2.474628 0.000000 0.972565 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0.75868 0.76639 0.78613 0.89879 0.91180 0.93166 0.94854 0.98067 0.99478 0.99832 1.02654 1.06538 1.06686 1.08540 1.10377 1.11877 1.13032 1.17201 1.20288 1.20705 1.24856 1.32474 1.37395 1.42963 1.45023 1.73464 22.30999 22.52685 22.57696 22.60271 22.61678 22.67473 22.70633 22.70788 22.74617 22.83194 41.53142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78589 -9.95629 -9.89594 -9.89566 -9.89484 -9.89363 -9.88857 -9.88747 -9.88546 -9.88267 -9.87629 -0.98562 -0.79708 -0.73992 -0.69261 -0.65917 -0.63806 -0.59020 -0.55148 -0.53908 -0.51191 -0.46827 -0.43333 -0.42278 -0.41173 -0.39573 -0.38034 -0.36177 -0.35361 -0.34972 -0.33938 -0.31686 -0.30430 -0.30223 -0.29141 -0.28047 -0.27542 -0.26521 -0.21720 -0.18200 -0.02946 -0.00919 0.04359 0.09359 0.09589 0.10945 0.11429 0.12393 0.13148 0.14126 0.15124 0.15945 0.16658 0.17531 0.18592 0.19217 0.20131 0.20421 0.22631 0.23109 0.23575 0.24659 0.25169 0.26802 0.28641 0.28801 0.30346 0.31091 0.32938 0.33042 0.35228 0.35783 0.37057 0.37424 0.39081 0.39459 0.40267 0.40891 0.42794 0.43426 0.43996 0.45154 0.46647 0.47508 0.48630 0.49602 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2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.13223 0.85950 0.94650 0.88036 0.98995 1.18527 1.31159 0.19640 0.39517 0.51970 1.17426 0.81408 0.72417 0.59141 0.86143 0.89326 0.89699 0.07460 0.08233 0.11884 1.17429 0.81418 0.72543 0.62939 0.90856 0.84637 0.91274 0.19761 0.06245 0.21141 1.17421 0.81419 0.72430 0.62673 0.87261 0.91010 0.92027 0.11809 0.19331 0.23100 1.17436 0.81378 0.75749 0.38295 0.92282 0.91974 0.76691 -0.11184 -0.20530 0.19614 1.17431 0.81384 0.75361 0.37933 0.91641 0.91353 0.79549 -0.06316 -0.16412 0.18666 1.17423 0.81429 0.72827 0.67919 0.92018 0.91386 0.88811 0.22519 0.22556 0.15952 1.17424 0.81402 0.74328 0.55144 0.91746 0.94207 0.81259 0.13971 0.25821 0.25189 1.17433 0.81402 0.75024 0.53301 0.92709 0.94058 0.77466 0.06474 0.19982 0.23909 1.17439 0.81401 0.77834 0.26466 0.82377 0.91889 0.82082 -0.03930 -0.07592 0.18218 1.17428 0.81413 0.74320 0.53541 0.93182 0.90048 0.82533 0.19226 0.05237 0.27851 0.52138 0.24344 0.51963 0.26320 0.51845 0.25376 0.51764 0.24908 0.51811 0.25099 0.51453 0.25758 0.51584 0.26497 0.51537 0.25987 0.51681 0.21360 0.52150 0.23278 0.51936 0.26539 0.49420 0.15379 -0.1032 -1.3950 -0.3049 1.4316 -56.7998 -64.1523 -67.9143 -5.7401 -1.7812 1.0510 6.1557 -1.1968 -4.9588 -5.7401 -1.7812 1.0510 59.2757 -9.1571 4.8366 -1.0005 -20.3995 -4.8195 0.6638 -0.4230 1.1146 -0.2719 -1320.5274 -614.4326 -167.4662 -52.4652 -22.9387 2.2062 11.5216 -4.3762 4.8361 -393.8814 -294.7104 -139.7985 1.4335 -8.2687 8.9932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:7,3,4,9,11,8,2,6,10,5,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s5;s6;s1s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041959 0.000000 6.072271 1.566342 0.000000 5.728622 2.492832 1.562034 0.000000 3.690113 1.528841 2.409172 2.418732 0.000000 4.225116 2.427602 2.412871 1.524180 1.420745 0.000000 5.616339 1.552261 2.595741 3.342642 2.546254 3.384312 0.000000 2.403318 2.640141 3.777501 3.755458 1.406234 2.461752 3.360371 0.000000 3.758325 3.758040 3.787961 2.654645 2.449276 1.408316 4.615725 2.850080 0.000000 1.410016 3.891074 4.764515 4.324611 2.425217 2.816026 4.594819 1.415564 2.450666 0.000000 2.477725 4.333454 4.778624 3.908352 2.817752 2.441544 5.116616 2.466101 1.415985 1.417280 0.000000 5.244346 1.107334 2.218797 3.406484 2.189364 3.277416 2.169631 2.920021 4.525130 4.268176 4.923745 0.000000 7.047053 2.232268 1.104912 2.234552 3.356990 3.359764 2.693399 4.708833 4.721268 5.752036 5.766826 2.793681 0.000000 6.340255 2.195972 1.106372 2.189010 2.897203 2.903740 3.485495 4.136906 4.150716 5.079764 5.094851 2.386337 1.787403 0.000000 6.225722 3.014446 2.216116 1.109377 3.039129 2.178405 3.358209 4.317962 3.110011 4.842355 4.367314 4.051577 2.450747 3.074497 0.000000 6.343698 3.428950 2.231541 1.105218 3.292940 2.207082 4.402314 4.551950 2.959530 4.945019 4.311534 4.195171 2.795877 2.412719 1.778211 0.000000 5.790173 2.203860 2.823253 3.096607 2.801027 3.240051 1.105988 3.689392 4.356284 4.695313 4.980091 3.098510 2.832823 3.878783 2.771484 4.174099 0.000000 6.655885 2.201890 2.893146 3.932134 3.507581 4.280900 1.105974 4.368319 5.589386 5.654888 6.174901 2.505340 2.599057 3.687819 3.898018 4.900639 1.792267 0.000000 5.191187 2.205694 3.555889 4.212378 2.820824 3.906984 1.105397 3.157303 4.964959 4.398609 5.169750 2.531689 3.771560 4.346902 4.256623 5.292112 1.785035 1.790558 0.000000 2.595765 2.950626 4.332486 4.614771 2.196916 3.466902 3.459049 1.094867 3.944620 2.170053 3.447983 2.902064 5.169749 4.647434 5.157462 5.458986 4.008726 4.358437 2.968079 0.000000 4.648857 4.610385 4.333250 2.952117 3.449246 2.183349 5.436055 3.946321 1.096278 3.441739 2.176552 5.427261 5.172649 4.654980 3.257667 2.922497 5.043437 6.350940 5.888942 5.040764 0.000000 2.733144 5.430966 5.814408 4.827507 3.916136 3.439057 6.179392 3.457660 2.185713 2.184749 1.098451 6.008748 6.795532 6.092510 5.224130 5.096161 5.980475 7.247674 6.192929 4.346693 2.509322 0.000000 0.989325 5.843980 6.743652 6.215059 4.408416 4.690929 6.440310 3.244053 3.938127 1.987482 2.532826 6.117312 7.738766 6.997668 6.680508 6.729019 6.509010 7.505386 6.065556 3.567663 4.656720 2.364023 0.000000 2.0914033 0.8155689 0.6323557 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3940 LenP2D= 14126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.66D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.622389883882 -462.694914580221 -0.072524696339 -462.843449419014 -0.148534838794 -462.853649211979 -0.010199792965 -462.862045628962 -0.008396416983 -462.862364838793 -0.000319209831 -462.862377776556 -0.000012937762 -462.862381283395 -0.000003506839 -462.862436590603 -0.000055307208 -462.862436688878 -0.000000098275 -462.862436812402 -0.000000123524 -462.862436908915 -0.000000096513 -462.862436915618 -0.000000006703 -462.862436915677 -0.000000000060 -462.862436915695 -0.000000000018 -462.862436915687 0.000000000008 -462.862436916 16 4.612389659304e+02 -2.271110336852e+03 7.502430648600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.05950511e-02 -5.48822078e-01 -1.19976341e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018387520 0.027668451 0.004118125 -0.003342673 -0.005385851 0.003477967 -0.014977672 -0.002048855 0.007577352 -0.002323498 0.001519131 0.004341485 0.001496881 0.001936466 0.002049978 -0.004811108 -0.007261143 -0.004060993 -0.001851618 0.007269497 -0.003558475 0.000991939 0.013080586 0.001580981 0.004887437 -0.004820074 -0.001403473 -0.012397108 -0.014844604 -0.001879774 0.004552614 -0.007709815 -0.002119422 -0.001123427 0.006964553 0.003517877 -0.006661820 0.002521337 -0.001952246 -0.000198082 -0.001240793 0.004888241 -0.004263932 -0.004488813 -0.006991540 -0.002500247 -0.007942779 -0.001006530 0.000768682 -0.004535570 -0.004353170 -0.006608218 0.002684603 0.000194354 0.003375353 0.005597573 -0.002169509 0.003204015 0.006525400 0.001408842 0.000190070 -0.007282844 -0.001140781 0.008408214 -0.002551234 -0.000712725 0.014796678 -0.005655220 -0.001806566 0.027668451 0.006833516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.871113581764 -462.871165435223 -0.000051853459 -462.871157679986 0.000007755237 -462.871173519411 -0.000015839426 -462.871173731613 -0.000000212202 -462.871173754405 -0.000000022791 -462.871173757069 -0.000000002664 -462.871173757167 -0.000000000098 -462.871173757186 -0.000000000019 -462.871173757186 0.000000000000 -462.871173757 10 4.604638734652e+02 -2.250991488483e+03 7.406873026669e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786120 -9.960943 -9.903285 -9.903258 -9.902454 -9.901337 -9.897305 -9.894991 -9.894365 -9.890500 -9.881084 -0.962753 -0.786304 -0.732354 -0.685062 -0.654269 -0.635770 -0.584788 -0.549143 -0.530935 -0.508369 -0.463393 -0.426800 -0.419121 -0.406578 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41.524886 29.117043 15.957481 15.958404 15.955342 15.955161 15.953727 15.953954 15.953710 15.957431 15.958158 15.957169 2.580780 1.450355 1.479574 1.550389 1.528765 1.648440 1.427760 1.472205 1.705869 1.271874 1.393475 1.319951 1.280306 1.106161 1.270850 1.150401 1.135860 1.141080 1.310515 1.122646 1.775712 1.506823 1.575211 1.345829 1.280634 1.502792 1.417879 1.196709 1.605514 1.376611 1.633209 1.473547 1.250444 1.124898 1.490915 1.135462 1.125797 1.340768 1.114993 1.263771 1.246393 1.474326 1.313339 1.149688 1.224962 1.586560 1.215378 1.225857 1.382557 1.274323 1.112460 1.352626 1.079974 1.389629 1.409293 1.354356 1.216756 1.768634 1.536706 1.624414 1.449402 1.892984 1.967943 1.629533 1.969623 1.590008 1.955605 1.839248 1.686307 2.108506 2.292193 1.968126 2.336448 2.114587 2.081921 2.127141 2.140780 1.765710 2.392211 1.676890 2.693382 2.176130 2.560292 2.145407 2.453276 2.470769 2.759929 2.269884 2.332509 3.083280 3.037571 2.962410 2.789788 3.036560 2.989833 3.007458 2.990050 2.678190 2.812858 2.762268 2.632912 2.608602 2.657249 2.674968 2.704620 2.832625 2.621245 2.701079 2.850284 2.844388 2.897695 5.064394 57.410290 57.412425 57.409293 57.406154 57.406176 57.396815 57.388603 57.385106 57.392552 57.386902 105.845680 4.604638734652D+02 PT444.200S 2017-06-17T12:09:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.416678 -0.231358 -0.482422 -0.584790 0.382943 0.294103 -0.728389 -0.604915 -0.417590 0.338160 -0.447794 0.235172 0.217163 0.227793 0.233280 0.230903 0.227894 0.219188 0.224761 0.269598 0.245719 0.215254 0.352007 0.00000 -9.90134 -9.89731 -9.89499 -9.89436 -9.89050 -9.88108 -0.96275 -0.78630 -0.73235 -0.68506 -0.65427 -0.63577 -0.58479 -0.54914 -0.53094 -0.50837 -0.46339 -0.42680 -0.41912 -0.40658 -0.39311 -0.37650 -0.35492 -0.34942 -0.34307 -0.33441 -0.31588 -0.30466 -0.30301 -0.29327 -0.28115 -0.27539 -0.26315 -0.21539 -0.18427 -0.03384 -0.01603 0.03694 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78612 -9.96094 -9.90328 -9.90326 -9.90245 -9.90134 -9.89731 -9.89499 -9.89436 -9.89050 -9.88108 -0.96275 -0.78630 -0.73235 -0.68506 -0.65427 -0.63577 -0.58479 -0.54914 -0.53094 -0.50837 -0.46339 -0.42680 -0.41912 -0.40658 -0.39311 -0.37650 -0.35492 -0.34942 -0.34307 -0.33441 -0.31588 -0.30466 -0.30301 -0.29327 -0.28115 -0.27539 -0.26315 -0.21539 -0.18427 -0.03384 -0.01603 0.03694 0.08868 0.09315 0.10093 0.10903 0.12047 0.12371 0.13924 0.14401 0.15286 0.15728 0.16582 0.18244 0.18612 0.19027 0.19654 0.21706 0.22176 0.22932 0.24115 0.24356 0.26868 0.28166 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.13231 0.85944 0.94838 0.89934 0.97312 1.16684 1.31301 0.20796 0.40999 0.53009 1.17433 0.81409 0.72231 0.61669 0.84674 0.88344 0.88618 0.07908 0.08714 0.11924 1.17434 0.81422 0.72458 0.64430 0.89872 0.83608 0.90909 0.18396 0.06976 0.20980 1.17427 0.81421 0.72213 0.65325 0.85603 0.90187 0.91207 0.12234 0.19641 0.21659 1.17442 0.81383 0.75609 0.42075 0.90995 0.90829 0.76047 -0.10340 -0.20114 0.19863 1.17438 0.81390 0.75209 0.41808 0.90278 0.90247 0.78710 -0.06639 -0.15543 0.19321 1.17428 0.81432 0.72671 0.69138 0.91333 0.90575 0.87805 0.22544 0.22467 0.16215 1.17430 0.81405 0.74381 0.56987 0.90547 0.93423 0.80440 0.12959 0.24280 0.25445 1.17438 0.81407 0.74957 0.55123 0.91206 0.93164 0.77198 0.05501 0.19181 0.24589 1.17448 0.81404 0.77579 0.31528 0.80539 0.90221 0.81433 -0.02816 -0.07258 0.19100 1.17432 0.81417 0.74286 0.54215 0.92466 0.89103 0.81770 0.17027 0.04780 0.27733 0.51657 0.25668 0.51473 0.27489 0.51507 0.25943 0.51166 0.26378 0.51327 0.25912 0.51070 0.26441 0.51157 0.27312 0.51119 0.26545 0.51184 0.22352 0.51625 0.24719 0.51361 0.27186 0.48586 0.16367 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.440473 -0.229245 -0.464849 -0.569174 0.362101 0.277816 -0.716071 -0.572972 -0.397629 0.308212 -0.402296 0.226749 0.210386 0.225503 0.224566 0.227614 0.224898 0.215305 0.223362 0.264632 0.236565 0.214536 0.350464 0.00000 -5.47398855e-02 -5.45150021e-01 -1.22915760e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1391 -1.3856 -0.3124 1.4272 -55.6168 -64.2867 -68.4638 -5.3847 -1.8744 1.1349 7.1723 -1.4976 -5.6747 -5.3847 -1.8744 1.1349 63.8872 -9.0199 4.8854 -1.8318 -18.6145 -5.2435 0.0767 -0.0082 0.7329 -0.3122 -1332.4666 -634.2960 -172.3593 -47.5057 -21.4479 -3.6050 11.6858 -1.6991 3.8341 -405.2466 -305.6844 -144.3179 1.3924 -7.0678 7.8123 0 -462.8711738 7.816E-9 1.92E-4 5.3324377,-1.1134121,-4.2190256,-4.0033608,-1.3935612,0.8437348 C01 [X(C10H12O1)] -0.0547399 -0.54515 -0.1229158 @ 0.000606193 0.000151306 -0.000024257 0.000231357 -0.000169926 0.000228277 0.000025517 0.000059725 -0.000039887 0.000173341 0.000035101 -0.000230601 -0.000094711 0.000521657 0.000062826 0.000168972 -0.000379249 -0.000019613 -0.000108064 0.000122378 -0.000221143 -0.000181124 -0.000033062 0.000047557 -0.000554471 -0.000254257 -0.000031690 -0.000513543 -0.000350198 -0.000055457 0.000530180 0.000375833 0.000059022 -0.000037600 -0.000093816 -0.000094635 0.000004279 -0.000035833 0.000140164 -0.000111360 0.000017616 -0.000073254 0.000038971 0.000009233 0.000105593 0.000034049 0.000054462 0.000066784 -0.000020921 0.000048008 0.000111745 0.000098027 -0.000029719 -0.000013570 -0.000039128 -0.000061833 -0.000009193 0.000057125 -0.000057772 -0.000025012 -0.000033000 0.000051089 -0.000003287 -0.000136441 -0.000054023 -0.000016166 -0.000137649 0.000073282 0.000035796 136.1064 AuxInfo=1/0/N:7,3,4,9,11,8,2,6,10,5,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s5;s6;s1s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000089313 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:7,3,4,9,11,8,2,6,10,5,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s5;s6;s1s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3003.inp" -scrdir="/scratch/" chk=000089313-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 000089313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 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 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 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 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| 0.000607 0.000191 0.007949 0.002288 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.567141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.9691118096 134 312 134 40 40 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:7,3,4,9,11,8,2,6,10,5,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s5;s6;s1s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041959 0.000000 6.072271 1.566342 0.000000 5.728622 2.492832 1.562034 0.000000 3.690113 1.528842 2.409173 2.418732 0.000000 4.225116 2.427602 2.412872 1.524181 1.420745 0.000000 5.616340 1.552262 2.595742 3.342643 2.546255 3.384312 0.000000 2.403317 2.640141 3.777502 3.755459 1.406234 2.461753 3.360372 0.000000 3.758325 3.758041 3.787962 2.654646 2.449277 1.408317 4.615726 2.850080 0.000000 1.410015 3.891075 4.764516 4.324611 2.425217 2.816026 4.594820 1.415563 2.450666 0.000000 2.477724 4.333454 4.778624 3.908352 2.817751 2.441544 5.116617 2.466101 1.415984 1.417279 0.000000 5.244346 1.107333 2.218796 3.406485 2.189364 3.277416 2.169632 2.920022 4.525130 4.268176 4.923744 0.000000 7.047053 2.232268 1.104912 2.234552 3.356991 3.359764 2.693399 4.708833 4.721268 5.752036 5.766825 2.793681 0.000000 6.340255 2.195973 1.106372 2.189010 2.897203 2.903740 3.485496 4.136907 4.150716 5.079763 5.094850 2.386337 1.787404 0.000000 6.225722 3.014446 2.216116 1.109376 3.039130 2.178405 3.358210 4.317963 3.110011 4.842355 4.367314 4.051577 2.450747 3.074497 0.000000 6.343698 3.428950 2.231541 1.105217 3.292940 2.207083 4.402314 4.551951 2.959530 4.945019 4.311534 4.195170 2.795876 2.412718 1.778211 0.000000 5.790173 2.203860 2.823253 3.096607 2.801027 3.240051 1.105987 3.689392 4.356285 4.695313 4.980091 3.098510 2.832822 3.878784 2.771485 4.174099 0.000000 6.655885 2.201889 2.893146 3.932134 3.507582 4.280900 1.105974 4.368320 5.589386 5.654888 6.174900 2.505340 2.599057 3.687819 3.898018 4.900638 1.792266 0.000000 5.191187 2.205693 3.555889 4.212378 2.820824 3.906983 1.105396 3.157303 4.964959 4.398609 5.169750 2.531689 3.771560 4.346902 4.256623 5.292112 1.785034 1.790558 0.000000 2.595765 2.950626 4.332487 4.614771 2.196915 3.466902 3.459049 1.094866 3.944621 2.170053 3.447983 2.902065 5.169749 4.647434 5.157462 5.458986 4.008725 4.358437 2.968079 0.000000 4.648857 4.610386 4.333250 2.952117 3.449246 2.183349 5.436055 3.946321 1.096278 3.441740 2.176553 5.427261 5.172648 4.654980 3.257667 2.922497 5.043438 6.350940 5.888942 5.040765 0.000000 2.733144 5.430966 5.814409 4.827508 3.916136 3.439057 6.179393 3.457660 2.185713 2.184749 1.098452 6.008749 6.795532 6.092509 5.224130 5.096161 5.980475 7.247674 6.192928 4.346693 2.509323 0.000000 0.989325 5.843981 6.743653 6.215060 4.408416 4.690928 6.440310 3.244052 3.938126 1.987481 2.532826 6.117312 7.738766 6.997667 6.680508 6.729019 6.509010 7.505386 6.065556 3.567662 4.656721 2.364023 0.000000 C10H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:7,3,4,9,11,8,2,6,10,5,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:23OCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s5;s6;s1s8;s9s10;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0914029 0.8155688 0.6323556 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= 4095 NPrTT= 20770 LenC2= 3940 LenP2D= 14126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.66D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.652570353534 -462.716983169487 -0.064412815953 -462.853883546618 -0.136900377131 -462.862715874520 -0.008832327901 -462.870778124077 -0.008062249557 -462.871176934581 -0.000398810504 -462.871191115337 -0.000014180756 -462.871194946944 -0.000003831607 -462.871173203719 0.000021743225 -462.871173238264 -0.000000034546 -462.871173380607 -0.000000142343 -462.871173450053 -0.000000069446 -462.871173457939 -0.000000007886 -462.871173458022 -0.000000000083 -462.871173458055 -0.000000000033 -462.871173458048 0.000000000006 -462.871173458 16 4.604638754537e+02 -2.250991430888e+03 7.406872701662e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.40D+02 7.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 5.65D+01 1.56D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 2.14D-01 4.81D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 6.90D-05 7.76D-04. 37 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 7.56D-09 8.76D-06. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 5.84D-13 1.33D-07. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 4.60D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.269 -0.211 111.987 2.555 6.434 65.493 246.940 -8.860 219.552 5.725 23.501 105.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.200S 2017-06-17T12:17:29.000+02:00 -18.78612 -9.96094 -9.90329 -9.90326 -9.90245 -9.90134 -9.89730 -9.89499 -9.89437 -9.89050 -9.88108 -0.96275 -0.78630 -0.73235 -0.68506 -0.65427 -0.63577 -0.58479 -0.54914 -0.53094 -0.50837 -0.46339 -0.42680 -0.41912 -0.40658 -0.39311 -0.37650 -0.35492 -0.34942 -0.34307 -0.33441 -0.31588 -0.30466 -0.30301 -0.29327 -0.28115 -0.27538 -0.26315 -0.21539 -0.18427 -0.03384 -0.01603 0.03694 0.08868 0.09315 0.10093 0.10903 0.12047 0.12371 0.13924 0.14401 0.15286 0.15728 0.16582 0.18244 0.18612 0.19027 0.19654 0.21706 0.22176 0.22932 0.24115 0.24356 0.26868 0.28166 0.28598 0.29863 0.30730 0.31614 0.32635 0.34538 0.35282 0.36260 0.36317 0.38506 0.38758 0.39427 0.39755 0.42117 0.42537 0.42918 0.44054 0.45830 0.46469 0.47272 0.48686 0.49591 0.52570 0.53470 0.57287 0.58539 0.62135 0.62474 0.65812 0.69105 0.71087 0.71826 0.74318 0.75401 0.78579 0.88112 0.90582 0.93066 0.94628 0.97337 0.98665 0.99244 1.01877 1.05100 1.05943 1.07594 1.09150 1.11377 1.11971 1.16760 1.18139 1.19510 1.23614 1.32352 1.36448 1.41753 1.44403 1.72439 22.30425 22.51966 22.56985 22.59689 22.61063 22.66610 22.68762 22.69029 22.72626 22.80515 41.52489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.440473 -0.229259 -0.464859 -0.569177 0.362107 0.277817 -0.716057 -0.572976 -0.397634 0.308215 -0.402298 0.226753 0.210390 0.225506 0.224568 0.227615 0.224897 0.215302 0.223361 0.264635 0.236567 0.214537 0.350464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.090009 -0.002506 -0.028963 -0.116995 0.362107 0.277817 -0.052497 -0.308341 -0.161067 0.308215 -0.187761 0.00000 -5.56020622e-02 5.43834389e-01 1.28255897e-01 1.41269268e+02 -2.10535002e-01 1.11987005e+02 2.55515713e+00 6.43426699e+00 6.54933337e+01 -10.9636 -0.0008 -0.0006 -0.0006 3.3979 9.9828 92.3639 124.8393 166.8169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 92.3429 124.8293 166.8152 221.6177 248.4189 303.7813 336.4979 354.8124 368.5636 423.5707 449.2243 470.6637 566.9140 602.1856 655.9767 719.9526 724.3377 767.6085 790.4351 796.6649 883.1179 894.1060 908.5018 921.7186 953.5550 969.6454 1017.5322 1072.3817 1079.1059 1103.7108 1133.0040 1159.8792 1161.5919 1180.4314 1201.7259 1251.2384 1255.1768 1280.9742 1290.0365 1308.7336 1316.8405 1381.2788 1393.1684 1449.6890 1462.6846 1469.7760 1476.9123 1478.6219 1489.6704 1596.8116 1631.1790 2969.8020 2973.0308 2990.6053 3006.7150 3039.0177 3065.6471 3071.3853 3074.9983 3107.3360 3136.7549 3150.6335 3580.6808 3.1313 3.2214 2.6458 1.0718 2.8396 3.7476 3.3730 1.1144 2.4238 4.2933 2.8697 4.0281 4.4469 3.6778 2.6721 4.3747 3.2378 2.7173 2.3332 1.5308 1.5166 1.9760 3.0280 1.3445 1.5560 2.5050 1.6927 1.8265 1.7140 1.8491 1.4007 1.3358 1.4877 1.3991 1.7769 1.7251 1.5038 1.7602 2.0480 1.3737 1.4460 1.2035 5.4234 2.6056 1.1568 1.0788 1.1034 1.1098 2.8520 7.3488 7.0622 1.0629 1.0372 1.0741 1.0739 1.0945 1.1038 1.1002 1.1001 1.0878 1.0959 1.0925 1.0660 0.0157 0.0296 0.0434 0.0310 0.1032 0.2038 0.2250 0.0827 0.1940 0.4538 0.3412 0.5257 0.8421 0.7858 0.6775 1.3360 1.0009 0.9434 0.8589 0.5724 0.6969 0.9307 1.4725 0.6730 0.8336 1.3876 1.0326 1.2376 1.1759 1.3272 1.0594 1.0588 1.1827 1.1486 1.5119 1.5913 1.3959 1.7017 2.0081 1.3862 1.4773 1.3529 6.2020 3.2263 1.4582 1.3730 1.4180 1.4296 3.7290 11.0401 11.0712 5.5232 5.4014 5.6601 5.7200 5.9558 6.1122 6.1150 6.1289 6.1885 6.3531 6.3894 8.0523 0.0202 3.4134 0.6802 0.2175 3.6090 1.6220 6.5229 141.3883 1.5498 6.3758 8.7496 1.0490 1.4956 5.9348 1.3661 2.8160 8.4765 4.1085 7.0280 45.7753 16.0116 10.8279 32.7605 0.8756 2.4652 6.2644 9.3394 15.0760 1.9311 13.6570 72.1715 35.1451 58.4503 13.7264 5.6174 24.1563 0.9724 31.3036 0.8491 2.5207 6.1247 12.8902 48.5945 3.1437 0.7611 17.1353 2.6451 9.1213 59.5461 29.1195 38.0968 34.1554 40.4003 13.3242 53.4264 34.6364 35.5854 56.7241 42.7047 17.4842 23.2763 3.5319 31.9745 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.06 0.16 -0.01 0.04 -0.02 -0.07 0.04 0.17 0.02 0.06 0.04 -0.01 0.04 -0.02 0.01 0.05 -0.07 0.08 -0.19 -0.13 -0.02 0.01 0.03 0.03 0.05 -0.14 -0.01 -0.01 0.03 0.02 0.02 -0.10 -0.02 0.16 -0.12 0.00 0.01 0.37 -0.30 0.05 0.18 0.14 0.12 0.07 -0.02 0.04 0.00 0.10 -0.35 -0.02 0.09 -0.22 -0.15 0.13 -0.20 -0.32 -0.04 0.00 0.10 0.05 0.06 -0.20 0.03 0.01 -0.13 -0.02 -0.07 0.15 -0.04 -0.04 0.08 -0.01 0.01 -0.03 -0.07 -0.02 0.04 -0.02 0.01 -0.05 -0.01 0.03 -0.18 -0.02 0.01 -0.09 0.23 0.08 0.11 -0.02 0.02 -0.19 -0.02 -0.03 0.07 -0.03 -0.02 -0.01 -0.03 -0.05 0.13 -0.12 -0.05 0.02 -0.03 -0.04 0.16 -0.19 -0.04 0.04 0.03 0.07 -0.04 -0.04 -0.02 -0.10 0.40 0.15 0.06 0.21 0.06 0.34 0.28 0.11 0.04 -0.02 0.04 -0.25 -0.02 -0.05 0.18 -0.04 -0.08 0.29 -0.04 -0.08 0.22 0.01 -0.01 0.16 0.00 0.00 -0.04 0.04 0.02 -0.04 -0.03 -0.11 0.22 0.01 -0.01 -0.07 -0.01 -0.03 0.01 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