Gaussian 09 GINC-KIMIK2068 CBGUSER 000211260 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2252.inp" -scrdir="/scratch/" chk=000211260.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000211260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 5 6 7 8 10 11 9 12 13 14 15 16 17 18 19 20 21 1.4505 1.3799 1.2091 1.5471 1.5458 1.5379 1.5362 1.52 1.1068 1.1082 1.5009 1.1129 1.1117 1.0958 1.095 1.096 1.0962 1.095 1.0961 1.107 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 9 9 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 1 4 4 20 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 6 7 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 20 21 20 21 21 2 5 5 122.2077 107.6538 109.3899 111.0619 109.2911 109.9888 109.4203 111.4407 110.3161 109.5171 109.7332 110.17 105.4964 115.2661 110.1879 110.276 107.4377 108.6725 104.4061 111.3782 112.2245 111.5161 107.2425 106.9631 107.2307 112.0119 111.6444 111.5363 107.4536 106.8241 107.0808 114.1206 101.8944 104.8978 112.6678 112.6561 109.8316 114.3163 120.5955 125.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 3 3 12 12 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 4 20 21 2 5 8 10 11 8 10 11 8 10 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 1 2 1 2 1 2 -25.4883 -147.2125 98.281 -170.7616 12.3835 -58.1775 179.6682 63.9783 -176.8338 61.012 -54.6779 62.2849 -59.8694 -175.5593 45.114 -76.6619 168.6029 163.8335 42.0576 -72.6776 -76.0224 162.2017 47.4665 -64.0883 56.1641 176.4983 178.278 -61.4696 58.8646 57.7857 178.0382 -61.6277 -65.3173 55.2453 175.0022 53.7535 174.3161 -65.9271 173.8193 -65.6181 54.1387 49.2582 164.8358 -70.2234 171.7482 -72.6741 52.2667 -72.5201 43.0575 167.9983 -23.2739 160.2255 99.9722 -76.5283 -147.6063 35.8931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 3024 LenP2D= 11155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.59D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00274 0.00309 0.00667 0.01052 0.02506 0.03098 0.03960 0.04591 0.04701 0.04782 0.05043 0.05119 0.05328 0.05425 0.05472 0.05545 0.06073 0.06960 0.08232 0.08751 0.09715 0.10596 0.12524 0.12788 0.13484 0.15378 0.15897 0.15999 0.16005 0.16018 0.16023 0.16203 0.18973 0.21264 0.27099 0.27370 0.27941 0.28875 0.29739 0.30056 0.31735 0.32331 0.32509 0.32852 0.32910 0.32996 0.33194 0.34126 0.34148 0.34181 0.34214 0.34260 0.34559 0.38295 0.48544 0.97301 RFO step: Lambda=-5.71356768D-08. 1 2 0.00075099 0.00000043 0.00000081 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.82642 2.65468 2.35649 2.93569 2.93460 2.92453 2.93297 2.89366 2.09304 2.09406 2.89415 2.09702 2.08712 2.09029 2.09104 2.09032 2.08878 2.09018 2.08935 2.08319 2.08858 2.13057 1.86046 1.91665 1.94367 1.91149 1.92097 1.90997 1.95264 1.92797 1.90190 1.89060 1.91836 1.87063 2.02750 1.91052 1.94628 1.85095 1.86301 1.85581 1.93553 1.94230 1.93675 1.88375 1.88073 1.88236 1.96139 1.93622 1.92479 1.88591 1.87120 1.88126 1.98799 1.81909 1.85302 1.95399 1.94655 1.89531 2.05990 2.07477 2.14652 -0.41934 -2.55377 1.72958 -2.99532 0.21198 -1.04845 3.12706 1.07641 -3.11764 1.05787 -0.99278 1.04707 -1.06060 -3.11125 0.84336 -1.25151 2.98304 2.91592 0.82105 -1.22759 -1.26675 2.92156 0.87292 -1.14087 0.95633 3.05259 3.10489 -1.08109 1.01517 0.99769 3.09489 -1.09203 -1.13039 0.98306 3.06609 0.92901 3.04246 -1.15770 3.03044 -1.13930 0.94373 0.85702 2.91540 -1.24005 2.98626 -1.23854 0.88919 -1.25836 0.80002 2.92776 -0.44790 2.76285 1.67880 -1.39363 -2.63069 0.58007 -0.00011 0.00006 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00005 -0.00006 -0.00002 0.00003 0.00007 -0.00010 -0.00004 -0.00005 0.00005 -0.00001 -0.00009 0.00001 0.00003 0.00003 0.00002 0.00002 0.00003 0.00005 0.00003 -0.00002 -0.00001 0.00013 0.00004 -0.00002 -0.00006 -0.00005 0.00003 0.00005 -0.00003 -0.00006 0.00007 0.00006 -0.00005 0.00001 -0.00012 -0.00007 -0.00003 0.00000 0.00018 0.00006 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00007 -0.00004 -0.00003 0.00000 0.00010 -0.00006 -0.00004 0.00001 -0.00002 0.00001 -0.00011 -0.00017 0.00028 0.00002 -0.00001 0.00002 0.00078 0.00060 0.00016 0.00014 0.00012 0.00021 0.00018 0.00017 0.00019 0.00017 0.00015 0.00053 0.00068 0.00066 0.00051 0.00065 0.00064 0.00056 0.00070 0.00069 0.00046 0.00045 0.00046 0.00044 0.00044 0.00045 0.00041 0.00040 0.00041 0.00065 0.00059 0.00065 0.00069 0.00063 0.00069 0.00067 0.00062 0.00068 -0.00046 -0.00047 -0.00047 -0.00051 -0.00051 -0.00051 -0.00050 -0.00050 -0.00050 -0.00086 -0.00103 -0.00103 -0.00120 -0.00088 -0.00105 -0.00018 0.00015 0.00005 0.00002 -0.00005 0.00009 0.00002 0.00020 -0.00007 -0.00001 -0.00002 0.00001 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00006 0.00005 0.00006 -0.00005 -0.00004 0.00003 0.00007 -0.00006 -0.00010 -0.00010 0.00009 0.00010 -0.00010 -0.00007 -0.00001 -0.00002 0.00006 0.00016 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00006 -0.00009 -0.00002 0.00004 0.00001 0.00000 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00006 -0.00005 -0.00006 0.00009 -0.00019 -0.00022 -0.00017 0.00064 0.00079 0.00009 0.00022 0.00019 0.00016 0.00028 0.00025 0.00005 0.00017 0.00014 0.00048 0.00063 0.00048 0.00048 0.00063 0.00048 0.00046 0.00061 0.00046 0.00014 0.00012 0.00013 0.00021 0.00019 0.00020 0.00027 0.00024 0.00025 0.00009 0.00012 0.00006 0.00003 0.00007 0.00000 -0.00003 0.00000 -0.00007 -0.00024 -0.00018 -0.00026 -0.00034 -0.00028 -0.00036 -0.00022 -0.00016 -0.00024 -0.00094 -0.00077 -0.00111 -0.00094 -0.00090 -0.00074 -0.00023 0.00009 0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00015 -0.00002 -0.00002 -0.00011 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00009 -0.00001 0.00003 0.00000 -0.00011 0.00000 0.00008 0.00004 -0.00012 -0.00003 -0.00004 0.00004 0.00011 -0.00021 -0.00014 -0.00004 -0.00002 0.00024 0.00022 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00007 0.00005 0.00001 -0.00002 0.00001 0.00013 -0.00003 -0.00004 0.00001 -0.00002 -0.00006 -0.00015 -0.00023 0.00038 -0.00017 -0.00024 -0.00014 0.00142 0.00140 0.00025 0.00035 0.00031 0.00037 0.00047 0.00042 0.00024 0.00034 0.00029 0.00102 0.00131 0.00114 0.00099 0.00128 0.00112 0.00103 0.00132 0.00115 0.00060 0.00057 0.00059 0.00065 0.00063 0.00065 0.00067 0.00065 0.00067 0.00074 0.00071 0.00071 0.00072 0.00070 0.00069 0.00064 0.00062 0.00061 -0.00070 -0.00064 -0.00072 -0.00085 -0.00079 -0.00087 -0.00072 -0.00066 -0.00075 -0.00180 -0.00180 -0.00213 -0.00214 -0.00179 -0.00179 2.82619 2.65477 2.35651 2.93574 2.93462 2.92452 2.93295 2.89381 2.09303 2.09404 2.89404 2.09704 2.08709 2.09031 2.09104 2.09032 2.08879 2.09019 2.08936 2.08318 2.08859 2.13066 1.86045 1.91668 1.94367 1.91139 1.92096 1.91006 1.95268 1.92785 1.90187 1.89057 1.91839 1.87073 2.02729 1.91038 1.94624 1.85093 1.86325 1.85603 1.93552 1.94227 1.93679 1.88375 1.88072 1.88237 1.96142 1.93615 1.92484 1.88592 1.87118 1.88127 1.98812 1.81906 1.85298 1.95399 1.94654 1.89525 2.05975 2.07454 2.14690 -0.41951 -2.55400 1.72944 -2.99390 0.21338 -1.04820 3.12741 1.07672 -3.11728 1.05834 -0.99235 1.04731 -1.06026 -3.11095 0.84437 -1.25021 2.98418 2.91691 0.82233 -1.22647 -1.26573 2.92288 0.87408 -1.14028 0.95690 3.05318 3.10555 -1.08046 1.01582 0.99836 3.09554 -1.09136 -1.12965 0.98377 3.06680 0.92973 3.04315 -1.15701 3.03108 -1.13868 0.94434 0.85632 2.91475 -1.24078 2.98542 -1.23933 0.88832 -1.25908 0.79936 2.92701 -0.44970 2.76105 1.67667 -1.39576 -2.63248 0.57828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000016 0.004700 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.337025e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 5 6 7 8 10 11 9 12 13 14 15 16 17 18 19 20 21 1.4957 1.4048 1.247 1.5535 1.5529 1.5476 1.5521 1.5313 1.1076 1.1081 1.5315 1.1097 1.1045 1.1061 1.1065 1.1061 1.1053 1.1061 1.1056 1.1024 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 9 9 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 1 4 4 20 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 6 7 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 20 21 20 21 21 2 5 5 122.0724 106.5967 109.8159 111.3643 109.5206 110.0634 109.4334 111.8779 110.4647 108.9706 108.3236 109.9137 107.1791 116.1674 109.4648 111.5135 106.0517 106.7426 106.3301 110.8976 111.2854 110.9678 107.9311 107.7582 107.8512 112.3794 110.9375 110.2825 108.0548 107.2119 107.7884 113.9035 104.2261 106.1703 111.9551 111.5293 108.5932 118.0235 118.8757 122.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 3 3 12 12 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 4 20 21 2 5 8 10 11 8 10 11 8 10 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 1 2 1 2 1 -24.0264 -146.3201 99.0978 -171.6195 12.1456 -60.072 179.1672 61.6739 -178.6278 60.6114 -56.8819 59.9928 -60.768 -178.2613 48.3209 -71.7064 170.9154 167.0699 47.0426 -70.3357 -72.5796 167.3931 50.0149 -65.3671 54.7938 174.9008 177.8974 -61.9418 58.1652 57.1635 177.3244 -62.5686 -64.7665 56.3251 175.6738 53.2284 174.32 -66.3313 173.6315 -65.2769 54.0718 49.1036 167.0399 -71.0497 171.1003 -70.9634 50.947 -72.0986 45.8377 167.7481 -25.663 158.2997 96.1884 -79.8489 -150.7274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 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-0.45464 1.44679 -0.12499 0.54369 0.43429 -0.48221 0.22609 -0.56560 -0.77154 -0.19399 0.38601 -0.18434 0.89381 0.05626 -0.51091 0.08803 -0.55953 -0.13134 0.49137 0.44191 -0.02186 0.50325 -0.96297 0.72022 -0.85282 -0.50308 0.50384 -0.68903 -0.31902 -1.15061 -0.76759 -1.41912 0.51582 -0.57720 -0.85762 0.18329 0.45671 -0.12240 -1.06227 1.04147 0.31011 -1.49089 -1.49562 0.38380 -1.06994 0.20145 0.09449 0.75386 0.61154 -0.13426 0.04617 0.25776 -0.03692 0.09131 -0.13635 -0.00513 -0.01683 0.07365 0.04401 0.02942 -0.01951 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85931 0.95332 0.85692 1.15506 1.02560 1.26519 0.34473 0.14533 0.45665 1.13246 0.85920 0.97507 0.83191 1.13522 1.25893 1.01318 0.24263 0.39554 0.35349 1.17436 0.81410 0.72552 0.45788 0.85949 0.85267 0.86429 -0.03173 -0.01474 -0.03832 1.17426 0.81419 0.72255 0.63702 0.88692 0.88106 0.91162 0.13329 0.10275 0.18615 1.17423 0.81415 0.72521 0.65169 0.85955 0.91002 0.92724 0.07248 0.19627 0.23333 1.17423 0.81424 0.72583 0.70513 0.88858 0.91934 0.91308 0.16638 0.22319 0.21778 1.17422 0.81426 0.72441 0.70122 0.92779 0.92825 0.86992 0.23799 0.24470 0.12612 1.17438 0.81417 0.74713 0.61242 0.78574 0.85138 0.96481 0.07412 0.12539 0.19897 1.17454 0.81397 0.80415 0.23045 0.93005 0.80442 0.74415 0.10569 0.05468 0.15457 0.51039 0.26883 0.51235 0.26805 0.50430 0.24573 0.50496 0.24440 0.51426 0.26626 0.51536 0.26597 0.51417 0.26403 0.51663 0.24681 0.51475 0.26456 0.51368 0.26146 0.51399 0.26063 0.51611 0.26085 5.3557 1.2495 0.2520 5.5053 -68.1768 -52.7494 -52.7743 -2.6102 -0.2836 -0.1803 -10.2766 5.1508 5.1259 -2.6102 -0.2836 -0.1803 15.4284 3.8894 2.9614 -0.3899 8.7108 -0.8892 -9.0388 -0.9092 -0.5821 -0.2005 -941.5268 -420.4136 -239.6432 1.9760 -1.5179 2.4299 12.9963 6.8995 3.9622 -231.5968 -182.0871 -111.6894 3.1018 -1.6781 6.0239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274764 0.000000 2.957118 3.758765 0.000000 2.537288 4.164092 1.553498 0.000000 2.529216 2.445430 1.552922 2.490599 0.000000 4.405270 4.971364 1.547595 2.537408 2.532335 0.000000 3.479817 4.210015 1.552060 2.564952 2.544439 2.530270 0.000000 1.495677 3.651584 2.555572 1.531260 2.952412 3.910411 3.047535 0.000000 1.404796 1.247000 2.618164 2.919613 1.531518 3.932268 3.230594 2.538081 0.000000 3.463216 5.216765 2.200748 1.107592 3.473451 2.791393 2.825225 2.153581 3.971500 0.000000 2.898851 4.363193 2.181868 1.108127 2.718428 2.737949 3.515898 2.174534 3.195239 1.783178 0.000000 3.044230 2.859168 2.188943 2.816610 1.109693 2.663660 3.496420 3.466924 2.125280 3.812244 2.586692 0.000000 3.360476 2.599212 2.211186 3.472953 1.104458 2.881092 2.730950 3.908669 2.130710 4.356011 3.772743 1.772134 0.000000 5.044033 5.895589 2.199958 2.835453 3.505701 1.106136 2.759393 4.256321 4.788315 2.637734 3.155754 3.716109 3.870561 0.000000 4.627061 5.174161 2.205163 2.755306 2.806709 1.106528 3.507089 4.189350 4.168981 3.090437 2.490487 2.481297 3.300139 1.789301 0.000000 5.011187 5.128261 2.200859 3.508749 2.770804 1.106149 2.804794 4.741598 4.270784 3.828873 3.738323 2.937694 2.678515 1.787028 1.788403 0.000000 2.985612 3.751731 2.221936 2.884904 2.768702 3.511219 1.105333 2.772193 2.898513 3.262881 3.890463 3.835106 2.964958 3.812859 4.386383 3.794537 0.000000 4.172598 5.229882 2.204362 2.796298 3.513487 2.828166 1.106075 3.373325 4.184629 2.603660 3.804583 4.358265 3.789055 2.604704 3.827245 3.236302 1.789688 0.000000 4.275146 4.486756 2.195685 3.523800 2.842549 2.726332 1.105636 4.074887 3.710744 3.814772 4.352898 3.772521 2.587297 3.019770 3.770158 2.543173 1.779733 1.786908 0.000000 2.064621 4.312084 3.515451 2.195957 3.859091 4.718758 4.109991 1.102375 3.314911 2.588654 2.456197 4.165733 4.877867 4.994328 4.820129 5.638508 3.837673 4.310510 5.157414 0.000000 2.092680 4.090347 2.915741 2.192811 3.508734 4.315212 2.814316 1.105228 3.072932 2.453955 3.097089 4.247116 4.283129 4.502265 4.820738 5.065940 2.300482 2.963967 3.862985 1.792682 0.000000 2.4347018 1.3362855 1.0881190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 3019 LenP2D= 11121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.90D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.585939848326 -423.564158091884 0.021781756442 -423.745484973417 -0.181326881533 -423.652512746535 0.092972226882 -423.818883942478 -0.166371195943 -423.842439433460 -0.023555490982 -423.842619494249 -0.000180060789 -423.842679666189 -0.000060171939 -423.842681990390 -0.000002324201 -423.842750331024 -0.000068340634 -423.842750449891 -0.000000118866 -423.842750462323 -0.000000012433 -423.842750482385 -0.000000020061 -423.842750485743 -0.000000003359 -423.842750485942 -0.000000000198 -423.842750485966 -0.000000000024 -423.842750485965 0.000000000001 -423.842750486 17 4.222343019358e+02 -1.962011180070e+03 6.294473568208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22529674. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10710051e+00 4.91576954e-01 9.91498913e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004364261 0.006229042 0.002481728 -0.051111435 -0.044793797 -0.001908577 0.004907469 -0.000846737 0.005759406 0.005093060 0.001657707 0.004169403 0.012564368 -0.010361453 0.003475534 0.001767555 -0.000650908 -0.001070695 -0.001807727 0.000677936 -0.003581890 0.001623984 0.018573015 -0.001762852 0.021522933 0.018091738 0.000288489 -0.000685721 0.000510943 -0.002257989 -0.001825042 -0.001488206 0.000389509 -0.000759449 0.003020482 -0.001385977 -0.002824066 0.004267849 0.000372829 0.005142801 0.004254011 -0.002572532 -0.002134381 0.001116674 0.007333217 -0.000072466 -0.006714184 -0.002295255 -0.005170952 0.001457784 -0.003404048 0.005407376 0.004918096 -0.000965610 0.001006241 -0.006447543 -0.000223811 0.007173325 0.002157370 -0.004020462 0.004546388 0.004370178 0.001179582 0.051111435 0.010306334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.850035366634 -423.850044693106 -0.000009326472 -423.850044724685 -0.000000031579 -423.850044736025 -0.000000011340 -423.850044752457 -0.000000016432 -423.850044754035 -0.000000001578 -423.850044754163 -0.000000000128 -423.850044754162 0.000000000001 -423.850044754 8 4.217613255623e+02 -1.949879025916e+03 6.236958599494e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22528772. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797056 -18.748243 -10.024274 -9.963631 -9.936291 -9.917809 -9.916427 -9.898379 -9.897677 -0.993952 -0.924563 -0.772505 -0.699066 -0.657806 -0.632804 -0.601335 -0.524934 -0.479135 -0.455565 -0.435362 -0.424424 -0.422664 -0.396736 -0.373839 -0.363246 -0.358182 -0.348231 -0.342869 -0.321307 -0.316099 -0.300661 -0.296599 -0.276942 -0.244047 -0.214606 -0.040649 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85929 0.95468 0.87384 1.14230 1.01207 1.25862 0.35442 0.16534 0.46170 1.13255 0.85914 0.97858 0.85409 1.13692 1.21962 1.01580 0.27176 0.38724 0.36737 1.17439 0.81410 0.72491 0.47120 0.85449 0.84824 0.85827 -0.02805 -0.00980 -0.03128 1.17428 0.81420 0.72304 0.63970 0.88135 0.88000 0.90974 0.13112 0.10320 0.18933 1.17426 0.81414 0.72624 0.65444 0.84812 0.91115 0.92360 0.06859 0.20241 0.22477 1.17427 0.81426 0.72446 0.71351 0.88154 0.91382 0.90746 0.16205 0.22096 0.21338 1.17425 0.81428 0.72287 0.71272 0.92204 0.92209 0.86252 0.23521 0.23907 0.12805 1.17443 0.81416 0.74694 0.62876 0.76745 0.84511 0.96540 0.07331 0.12823 0.18957 1.17466 0.81399 0.80383 0.26494 0.91161 0.78809 0.72511 0.10216 0.05645 0.16395 0.51018 0.27031 0.51253 0.26846 0.50611 0.24927 0.50809 0.24111 0.51001 0.27451 0.51077 0.27658 0.50994 0.27139 0.51269 0.25212 0.51049 0.27545 0.50996 0.26951 0.51477 0.25638 0.51538 0.25916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.214659 -0.223060 0.323531 -0.445950 -0.547724 -0.725698 -0.733112 -0.333358 0.195203 0.219512 0.219011 0.244619 0.250795 0.215474 0.212649 0.218667 0.235196 0.214063 0.220529 0.228847 0.225462 0.00000 2.13539543e+00 6.17459949e-01 1.37014431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4276 1.5694 0.3483 5.6607 -68.4947 -52.8125 -53.0420 -2.8335 -0.5929 -0.2413 -10.3783 5.3039 5.0744 -2.8335 -0.5929 -0.2413 16.7155 8.3176 4.3568 1.2041 10.1591 0.0344 -8.7125 -0.0504 -0.5633 -0.1866 -961.9322 -428.6889 -243.3167 -4.9633 -6.7141 -4.2025 12.4330 4.5292 3.6949 -239.8800 -186.6036 -114.8159 2.6591 -3.2492 4.6408 0 -423.8500448 7.113E-9 3.556E-5 -7.7160111,3.9433497,3.7726615,-2.1066097,-0.4408156,-0.1794093 C01 [X(C7H12O2)] 2.1353954 0.6174599 0.1370144 @ 0.000056416 0.000123718 0.000005345 -0.000056722 0.000002743 -0.000032145 0.000010164 0.000015294 -0.000002340 0.000052513 0.000012681 0.000042176 0.000016516 -0.000028885 -0.000010999 0.000001130 -0.000009256 0.000004229 -0.000011941 -0.000000720 -0.000013994 -0.000142715 -0.000075996 -0.000020471 0.000090384 -0.000095305 0.000053126 -0.000015512 -0.000003682 -0.000021504 -0.000015930 -0.000003690 -0.000009669 -0.000006039 0.000027307 0.000010061 0.000020512 0.000005295 0.000000958 0.000002217 0.000015621 -0.000001669 -0.000001180 0.000012959 0.000002956 0.000009143 0.000009709 0.000002017 -0.000001719 -0.000005669 0.000000986 0.000004341 0.000006157 0.000004573 0.000003756 -0.000005281 0.000002246 -0.000013689 -0.000004288 -0.000010060 -0.000001647 0.000001290 -0.000005824 116.0737 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000211260 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2762.inp" -scrdir="/scratch/" chk=000211260-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 000211260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000061 0.008040 0.002626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.5718030010 114 264 114 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274765 0.000000 2.957118 3.758765 0.000000 2.537288 4.164092 1.553498 0.000000 2.529216 2.445430 1.552922 2.490598 0.000000 4.405270 4.971364 1.547595 2.537408 2.532335 0.000000 3.479817 4.210015 1.552060 2.564951 2.544438 2.530269 0.000000 1.495676 3.651584 2.555572 1.531260 2.952411 3.910411 3.047535 0.000000 1.404796 1.247000 2.618164 2.919613 1.531518 3.932269 3.230594 2.538080 0.000000 3.463215 5.216766 2.200748 1.107592 3.473451 2.791393 2.825225 2.153581 3.971501 0.000000 2.898851 4.363193 2.181868 1.108127 2.718428 2.737949 3.515897 2.174533 3.195238 1.783178 0.000000 3.044231 2.859168 2.188942 2.816610 1.109694 2.663660 3.496420 3.466924 2.125280 3.812244 2.586692 0.000000 3.360476 2.599212 2.211186 3.472952 1.104458 2.881092 2.730949 3.908668 2.130711 4.356011 3.772742 1.772134 0.000000 5.044033 5.895590 2.199959 2.835453 3.505702 1.106136 2.759394 4.256321 4.788316 2.637734 3.155755 3.716110 3.870561 0.000000 4.627062 5.174162 2.205164 2.755307 2.806710 1.106528 3.507089 4.189350 4.168982 3.090438 2.490488 2.481297 3.300139 1.789301 0.000000 5.011187 5.128261 2.200859 3.508749 2.770805 1.106149 2.804794 4.741598 4.270785 3.828873 3.738323 2.937695 2.678516 1.787028 1.788403 0.000000 2.985612 3.751731 2.221936 2.884903 2.768701 3.511219 1.105333 2.772193 2.898513 3.262881 3.890462 3.835106 2.964957 3.812859 4.386383 3.794537 0.000000 4.172597 5.229881 2.204362 2.796298 3.513486 2.828166 1.106074 3.373326 4.184629 2.603660 3.804583 4.358264 3.789053 2.604704 3.827245 3.236302 1.789687 0.000000 4.275146 4.486756 2.195685 3.523799 2.842548 2.726332 1.105636 4.074887 3.710744 3.814772 4.352897 3.772521 2.587297 3.019770 3.770158 2.543173 1.779732 1.786907 0.000000 2.064621 4.312085 3.515452 2.195957 3.859091 4.718758 4.109991 1.102376 3.314912 2.588654 2.456197 4.165734 4.877867 4.994328 4.820130 5.638509 3.837673 4.310510 5.157414 0.000000 2.092680 4.090348 2.915741 2.192811 3.508733 4.315212 2.814316 1.105228 3.072932 2.453956 3.097089 4.247117 4.283129 4.502265 4.820739 5.065940 2.300482 2.963966 3.862984 1.792683 0.000000 C7H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4347020 1.3362855 1.0881189 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 3019 LenP2D= 11121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.90D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.597374857489 -423.535855739225 0.061519118264 -423.730251381558 -0.194395642333 -423.639286647643 0.090964733915 -423.831586221924 -0.192299574281 -423.849518945518 -0.017932723594 -423.849838677892 -0.000319732374 -423.849914237825 -0.000075559933 -423.849919472021 -0.000005234196 -423.850037060251 -0.000117588230 -423.850037179961 -0.000000119711 -423.850037187216 -0.000000007255 -423.850037278918 -0.000000091702 -423.850037299414 -0.000000020495 -423.850037299562 -0.000000000149 -423.850037299563 -0.000000000001 -423.850037299564 -0.000000000001 -423.850037300 17 4.217613908950e+02 -1.949879132969e+03 6.236959017730e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22528964. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22529529. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 9.31D+01 4.68D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 3.24D+01 1.88D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.40D-01 6.59D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 3.36D-05 7.12D-04. 29 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 1.36D-09 5.58D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 1.09D-13 3.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.708 -4.554 83.502 1.467 0.060 66.301 134.822 -19.548 147.783 3.613 -1.263 105.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT524.100S 2017-11-19T22:54:40.000+01:00 -18.79705 -18.74825 -10.02427 -9.96363 -9.93629 -9.91781 -9.91642 -9.89838 -9.89767 -0.99395 -0.92456 -0.77250 -0.69906 -0.65781 -0.63281 -0.60133 -0.52493 -0.47913 -0.45556 -0.43536 -0.42442 -0.42266 -0.39673 -0.37384 -0.36325 -0.35818 -0.34823 -0.34287 -0.32131 -0.31610 -0.30066 -0.29660 -0.27694 -0.24405 -0.21461 -0.04065 0.03576 0.06834 0.08149 0.09462 0.10491 0.11033 0.12225 0.13187 0.13295 0.13980 0.14159 0.15972 0.16864 0.17440 0.18436 0.18746 0.20130 0.21888 0.22779 0.23810 0.24753 0.25035 0.28622 0.29315 0.30217 0.31679 0.33275 0.33737 0.34646 0.35578 0.37838 0.39859 0.40329 0.41754 0.44468 0.45288 0.47897 0.50776 0.51416 0.52599 0.55164 0.59615 0.67255 0.74810 0.76230 0.78364 0.84672 0.85833 0.88906 0.90731 0.93936 0.95481 0.97622 0.98000 1.03593 1.05016 1.07441 1.09625 1.11293 1.13979 1.15237 1.17000 1.22118 1.25384 1.27281 1.33297 1.37292 1.63949 1.75664 22.38198 22.48257 22.54871 22.62431 22.63191 22.64090 22.66027 41.49332 41.56728 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.214662 -0.223056 0.323823 -0.446089 -0.547784 -0.725800 -0.733199 -0.333316 0.195193 0.219517 0.219025 0.244642 0.250804 0.215484 0.212662 0.218670 0.235198 0.214074 0.220532 0.228835 0.225447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.214662 -0.223056 0.323823 -0.007548 -0.052338 -0.078984 -0.063395 0.120966 0.195193 0.00000 -2.10737667e+00 6.96298217e-01 -1.84806181e-01 8.47083882e+01 -4.55373477e+00 8.35024655e+01 1.46722709e+00 6.03776845e-02 6.63006511e+01 -26.5663 -0.0010 -0.0006 -0.0005 7.0238 15.0656 79.4016 108.8634 197.5830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.3821 108.8383 197.5769 235.4821 256.1791 272.7569 310.5254 349.8188 387.5961 437.0524 460.1866 485.8648 540.5513 622.1688 726.8039 749.3651 863.2331 870.5449 931.7958 933.1660 940.6637 974.1640 1001.7358 1036.5241 1059.5119 1114.5873 1148.6347 1173.5026 1193.5851 1227.2085 1268.6054 1285.5599 1308.8654 1347.5111 1370.7865 1381.7172 1400.2700 1432.5908 1451.5982 1464.7148 1473.1236 1478.6437 1483.5354 1494.5994 1656.2476 2968.9586 2973.9384 2978.0666 2983.8876 3013.3466 3043.3716 3060.2318 3065.6787 3067.8743 3071.3558 3073.7553 3087.2189 3.4880 5.0281 1.2425 1.1802 2.3878 1.3072 2.5096 2.9157 2.0105 3.7368 3.5032 3.8190 3.4323 3.6694 2.6080 3.7357 2.0397 2.6249 1.7735 2.2458 1.4811 1.6882 1.5716 1.6520 2.7027 2.7693 1.8986 1.7370 1.4096 1.5599 2.0016 1.7233 1.7651 1.5280 1.3231 1.2026 1.2078 1.0789 1.0837 1.0508 1.0614 1.0740 1.0585 1.0671 11.9024 1.0355 1.0388 1.0627 1.0595 1.0661 1.0974 1.0963 1.0993 1.0998 1.0988 1.0987 1.1049 0.0130 0.0351 0.0286 0.0386 0.0923 0.0573 0.1426 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