Gaussian 09 GINC-KIMIK2132 CBGUSER 000076582 EM64L-G09RevD.01 10-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:9,5,10,11,7,8,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:s1;;s1s3;s2;s2s3;s3;s4;s5;s7;s8s10;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10594.inp" -scrdir="/scratch/" chk=000076582.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 000076582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 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 R22 1 1 2 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 2 4 5 6 4 6 7 8 9 12 13 14 10 15 11 16 17 18 19 11 20 21 1.3586 1.3628 1.4693 1.3757 1.3912 1.4199 1.4058 1.3936 1.535 1.0965 1.0966 1.0811 1.4017 1.0858 1.3981 1.0835 1.0953 1.0944 1.0952 1.3972 1.087 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 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 2 1 1 5 4 4 6 1 1 3 2 2 2 9 9 12 2 2 3 3 3 10 4 4 11 5 5 5 17 17 18 7 7 11 8 8 10 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 4 5 6 6 6 7 7 3 8 8 9 12 13 12 13 13 3 14 14 10 15 15 11 16 16 17 18 19 18 19 19 11 20 20 10 21 21 106.8743 116.2183 110.7483 133.0334 105.7651 118.5422 135.6927 110.235 125.6631 124.1019 113.1176 109.9109 109.5785 108.8451 108.7225 106.4397 106.3773 126.1947 127.428 118.6684 121.1138 120.2177 116.3919 121.9398 121.6682 110.9616 110.2106 110.9098 108.3257 107.9821 108.3567 121.0444 119.4021 119.5535 121.2511 119.3321 119.4169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 1 1 1 6 6 6 1 1 5 5 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 2 2 2 12 12 12 13 13 13 3 3 15 15 4 4 16 16 7 7 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 2 2 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 6 3 8 9 12 13 9 12 13 3 14 3 14 1 8 1 8 2 14 2 14 10 15 10 15 11 16 11 16 17 18 19 17 18 19 17 18 19 11 20 11 20 10 21 10 21 8 21 8 21 -179.99 -0.0017 0.0047 -179.991 -90.0023 31.8795 148.5138 90.0126 -148.1055 -31.4713 -0.0018 179.9835 179.9838 -0.0309 -0.0057 179.99 179.9868 -0.0174 0.0045 -179.9806 -179.9862 0.0288 -0.0118 -179.9946 179.9779 -0.0049 -179.9851 0.002 0.0198 -179.9931 -60.0046 -179.9929 60.0134 177.5179 57.5295 -62.4642 61.9602 -58.0281 -178.0218 0.0379 -179.9979 -179.9792 -0.015 0.0071 179.9967 -179.9801 0.0095 -0.036 179.9744 179.9998 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 126 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= 3741 NPrTT= 19176 LenC2= 3560 LenP2D= 12763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.74D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00305 0.01678 0.01975 0.02041 0.02071 0.02093 0.02115 0.02122 0.02124 0.02150 0.02180 0.02262 0.02765 0.04230 0.05442 0.05528 0.05572 0.09570 0.12426 0.14289 0.15989 0.16000 0.16002 0.16007 0.16015 0.16045 0.16182 0.16434 0.21998 0.22087 0.22698 0.24148 0.24425 0.28822 0.29783 0.33857 0.34073 0.34140 0.34221 0.34293 0.34998 0.35057 0.35209 0.35275 0.35524 0.35805 0.37246 0.37962 0.41527 0.41783 0.43668 0.45246 0.45972 0.47384 0.48596 0.53498 RFO step: Lambda=-2.10967621D-07. 1 2 0.00056353 0.00000020 0.00000161 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.70215 2.66728 2.82936 2.61174 2.69666 2.75058 2.67912 2.64810 2.93315 2.09423 2.08813 2.05677 2.66788 2.06957 2.67325 2.06673 2.08700 2.08769 2.08506 2.69151 2.07038 2.06991 1.85137 2.01699 1.92691 2.33926 1.85146 2.07077 2.36095 1.91629 2.20195 2.16494 1.97669 1.90793 1.88681 1.90178 1.92125 1.86614 1.87874 2.18820 2.21624 2.06683 2.11084 2.10552 2.02994 2.12322 2.13003 1.93687 1.92665 1.92966 1.89124 1.88660 1.89147 2.11850 2.08713 2.07755 2.11539 2.08257 2.08523 3.13602 0.00021 0.00097 3.14018 -1.07934 1.04471 3.07011 2.05472 -2.10442 -0.07902 -0.00127 3.14073 -3.13562 0.00638 -0.00172 -3.14099 3.13936 0.00010 0.00181 -3.14019 -3.13914 0.00204 0.00015 -3.14133 3.14105 -0.00043 -3.13921 0.00235 -0.00032 3.14123 -1.06170 3.12435 1.03160 3.09400 0.99686 -1.09589 1.05274 -1.04440 -3.13715 -0.00016 3.14133 3.14132 -0.00038 0.00031 -3.14130 -3.14124 0.00033 -0.00008 3.14153 -3.14157 0.00005 -0.00006 0.00024 -0.00006 -0.00003 -0.00012 -0.00005 -0.00001 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00007 -0.00004 0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00051 0.00002 -0.00012 0.00002 0.00001 -0.00003 -0.00010 0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00025 -0.00009 0.00023 -0.00016 0.00003 -0.00011 0.00009 0.00001 -0.00013 0.00012 -0.00010 -0.00005 -0.00031 0.00003 0.00025 0.00020 -0.00001 -0.00005 0.00006 0.00005 -0.00004 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00006 -0.00005 0.00002 0.00005 -0.00004 0.00002 0.00005 -0.00007 -0.00004 0.00005 -0.00001 -0.00087 -0.00051 0.00033 0.00017 -0.00001 -0.00007 -0.00003 -0.00049 -0.00056 -0.00052 0.00048 0.00015 0.00095 0.00062 -0.00005 0.00010 -0.00013 0.00002 -0.00027 0.00007 -0.00017 0.00017 -0.00003 -0.00001 -0.00013 -0.00012 0.00014 0.00009 -0.00003 -0.00008 0.00007 0.00002 0.00008 0.00018 0.00013 0.00018 -0.00022 -0.00027 -0.00022 0.00004 0.00005 0.00002 0.00003 0.00004 -0.00002 0.00009 0.00003 -0.00005 0.00002 -0.00006 0.00001 -0.00025 0.00029 -0.00004 0.00004 -0.00025 -0.00012 0.00002 -0.00006 -0.00017 -0.00006 0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00002 -0.00001 -0.00003 -0.00009 -0.00003 -0.00002 -0.00001 0.00007 0.00003 -0.00010 0.00012 -0.00012 0.00000 -0.00010 -0.00012 0.00021 0.00000 0.00024 0.00008 -0.00001 -0.00021 -0.00009 -0.00004 0.00004 0.00000 0.00000 0.00006 -0.00006 -0.00011 0.00007 0.00004 -0.00002 0.00001 0.00006 -0.00001 0.00001 -0.00006 0.00003 -0.00011 0.00007 -0.00003 -0.00002 0.00004 0.00038 0.00038 -0.00067 -0.00051 0.00028 0.00043 0.00050 0.00028 0.00043 0.00049 0.00005 0.00018 0.00005 0.00019 0.00070 0.00054 0.00039 0.00022 -0.00045 -0.00059 -0.00006 -0.00020 -0.00009 0.00004 -0.00053 -0.00039 -0.00040 -0.00025 -0.00021 -0.00006 0.00033 0.00035 0.00037 0.00004 0.00006 0.00008 0.00028 0.00029 0.00032 -0.00003 0.00002 -0.00017 -0.00011 0.00008 0.00007 -0.00008 -0.00008 0.00004 0.00004 -0.00001 -0.00001 -0.00023 0.00080 -0.00002 -0.00008 -0.00023 -0.00011 -0.00001 -0.00017 -0.00014 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00000 -0.00011 -0.00002 -0.00003 -0.00026 -0.00002 0.00026 -0.00025 0.00015 -0.00023 0.00008 -0.00009 -0.00024 0.00033 -0.00010 0.00019 -0.00023 0.00002 0.00004 0.00011 -0.00005 -0.00001 0.00006 0.00005 0.00002 -0.00007 -0.00014 0.00006 0.00008 -0.00005 0.00007 0.00001 0.00001 0.00007 -0.00010 0.00005 -0.00005 0.00000 -0.00007 0.00004 0.00003 -0.00050 -0.00012 -0.00035 -0.00033 0.00028 0.00036 0.00046 -0.00021 -0.00012 -0.00002 0.00053 0.00033 0.00100 0.00080 0.00066 0.00065 0.00026 0.00025 -0.00072 -0.00052 -0.00022 -0.00002 -0.00012 0.00003 -0.00066 -0.00052 -0.00026 -0.00015 -0.00024 -0.00014 0.00040 0.00037 0.00045 0.00021 0.00019 0.00027 0.00005 0.00003 0.00010 0.00001 0.00007 -0.00014 -0.00008 0.00012 0.00005 0.00002 -0.00005 -0.00001 0.00006 -0.00007 0.00000 2.70192 2.66808 2.82934 2.61166 2.69643 2.75046 2.67912 2.64793 2.93301 2.09418 2.08811 2.05675 2.66787 2.06957 2.67331 2.06668 2.08699 2.08769 2.08506 2.69140 2.07036 2.06988 1.85111 2.01698 1.92717 2.33901 1.85161 2.07054 2.36103 1.91620 2.20171 2.16527 1.97659 1.90812 1.88658 1.90180 1.92129 1.86625 1.87869 2.18819 2.21630 2.06688 2.11086 2.10545 2.02980 2.12328 2.13011 1.93682 1.92672 1.92967 1.89125 1.88666 1.89137 2.11856 2.08708 2.07755 2.11532 2.08261 2.08525 3.13553 0.00009 0.00063 3.13985 -1.07907 1.04507 3.07057 2.05451 -2.10454 -0.07904 -0.00074 3.14106 -3.13462 0.00718 -0.00106 -3.14034 3.13962 0.00034 0.00109 -3.14071 -3.13937 0.00202 0.00003 -3.14130 3.14038 -0.00095 -3.13946 0.00219 -0.00056 3.14109 -1.06130 3.12472 1.03205 3.09421 0.99705 -1.09562 1.05279 -1.04437 -3.13705 -0.00015 3.14140 3.14118 -0.00046 0.00043 -3.14125 -3.14123 0.00028 -0.00009 3.14159 3.14155 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000032 0.002481 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.457825e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 2 4 5 6 4 6 7 8 9 12 13 14 10 15 11 16 17 18 19 11 20 21 1.4299 1.4115 1.4972 1.3821 1.427 1.4555 1.4177 1.4013 1.5522 1.1082 1.105 1.0884 1.4118 1.0952 1.4146 1.0937 1.1044 1.1048 1.1034 1.4243 1.0956 1.0954 -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 = -0.0001|-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 = -0.0001|-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 2 1 1 5 4 4 6 1 1 3 2 2 2 9 9 12 2 2 3 3 3 10 4 4 11 5 5 5 17 17 18 7 7 11 8 8 10 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 4 5 6 6 6 7 7 3 8 8 9 12 13 12 13 13 3 14 14 10 15 15 11 16 16 17 18 19 18 19 19 11 20 20 10 21 21 106.0754 115.5653 110.4039 134.0297 106.081 118.6466 135.2724 109.7955 126.1627 124.0417 113.256 109.3165 108.1063 108.9643 110.0797 106.9217 107.6441 125.3745 126.9814 118.4206 120.942 120.6373 116.307 121.6514 122.0416 110.9747 110.3891 110.5615 108.3599 108.094 108.3734 121.3814 119.5837 119.0349 121.2027 119.3226 119.4747 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 4 4 2 2 1 1 1 6 6 6 1 1 5 5 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 2 2 2 12 12 12 13 13 13 3 3 15 15 4 4 16 16 7 7 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 2 2 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 6 3 8 9 12 13 9 12 13 3 14 3 14 1 8 1 8 2 14 2 14 10 15 10 15 11 16 11 16 17 18 19 17 18 19 17 18 19 11 20 11 20 10 21 10 21 8 21 8 179.6809 0.0118 0.0558 179.919 -61.8417 59.8573 175.9041 117.7269 -120.5741 -4.5273 -0.0727 179.9504 -179.6575 0.3656 -0.0985 -179.9653 179.8723 0.0055 0.1039 -179.9197 -179.8597 0.1167 0.0086 -179.9849 179.9687 -0.0248 -179.8633 0.1345 -0.0185 179.9793 -60.8309 179.0121 59.1062 177.273 57.116 -62.7899 60.3173 -59.8397 -179.7456 -0.0089 179.9849 179.9846 -0.0215 0.0179 -179.9835 -179.9799 0.0188 -0.0047 179.9966 180.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:9,5,10,11,7,8,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:s1;;s1s3;s2;s2s3;s3;s4;s5;s7;s8s10;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.358579 0.000000 2.259227 2.238332 0.000000 1.362793 2.185818 1.391194 0.000000 2.401756 1.469319 3.695521 3.556981 0.000000 2.250024 1.375723 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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 1.13225 0.85936 0.95157 0.86887 1.04031 1.19950 1.23780 0.16980 0.31905 0.44252 1.17440 0.81394 0.77840 0.28644 0.91415 0.80249 0.83380 -0.16774 -0.03725 0.20754 1.17425 0.81394 0.75818 0.34324 0.93943 0.91599 0.81157 -0.12114 -0.15271 0.22006 1.17428 0.81382 0.77222 0.27466 0.79425 0.95005 0.85973 0.00572 0.00229 0.19523 1.17417 0.81424 0.72353 0.64829 0.87024 0.95036 0.89739 0.11449 0.21889 0.11826 1.17422 0.81410 0.73876 0.54760 0.89682 0.94463 0.83987 0.09061 0.22897 0.26695 1.17434 0.81406 0.74898 0.54934 0.90948 0.94600 0.77393 0.06245 0.20232 0.24493 1.17431 0.81412 0.74908 0.53040 0.91395 0.94883 0.78595 0.02646 0.18460 0.24220 1.17424 0.81436 0.72936 0.66867 0.91121 0.93337 0.87215 0.19823 0.23414 0.13595 1.17437 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0.6772964 0.5800349 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= 128 128 128 128 128 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 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= 3741 NPrTT= 19176 LenC2= 3554 LenP2D= 12685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.43D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.454875224585 -461.509468405498 -0.054593180914 -461.613663955330 -0.104195549831 -461.312740964191 0.300922991139 -461.624881051926 -0.312140087736 -461.657565747288 -0.032684695361 -461.658082040466 -0.000516293178 -461.658120680874 -0.000038640408 -461.658124728689 -0.000004047816 -461.658132881755 -0.000008153065 -461.658132977654 -0.000000095900 -461.658133054665 -0.000000077011 -461.658133122852 -0.000000068186 -461.658133133757 -0.000000010905 -461.658133134049 -0.000000000292 -461.658133134094 -0.000000000045 -461.658133134088 0.000000000005 -461.658133134 17 4.601129896341e+02 -2.208954084075e+03 7.198756395744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64035741e-01 2.67017979e-01 -4.40076637e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006898787 -0.044499252 0.001486504 -0.021377986 0.029741610 0.005581651 0.016559998 0.018570641 -0.002955682 0.030034079 -0.023853996 -0.003275774 -0.013433081 0.001527021 0.003038014 -0.015483656 0.015075503 0.001133027 0.004786002 0.006433610 -0.000588672 -0.002433000 -0.004524106 0.000518727 -0.001680506 -0.000853658 -0.003520513 0.002311723 0.016878181 -0.000693270 0.006858101 -0.015571726 -0.000227876 0.000512395 -0.005196892 0.003686399 -0.001231754 0.004879676 0.002971752 -0.002152404 0.004009998 0.000495038 0.000170393 0.006468769 -0.000221252 -0.001565704 -0.006850172 0.000316515 0.000580375 0.004779007 -0.003406209 -0.006940743 -0.001118416 0.000092546 0.001640257 -0.004619949 -0.003405489 0.005297861 0.002306098 -0.000643610 0.004446436 -0.003581948 -0.000381827 0.044499252 0.010715612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.668456810808 -461.668487272422 -0.000030461614 -461.668487189342 0.000000083080 -461.668487327041 -0.000000137699 -461.668487343157 -0.000000016116 -461.668487346030 -0.000000002872 -461.668487346076 -0.000000000046 -461.668487346087 -0.000000000012 -461.668487346093 -0.000000000005 -461.668487346 9 4.593185548199e+02 -2.189648087046e+03 7.107769712772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 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 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 -18.817133 -9.962273 -9.955311 -9.914341 -9.913677 -9.909550 -9.907451 -9.906262 -9.904186 -9.903311 -9.889376 -1.004623 -0.776260 -0.735431 -0.706901 -0.672605 -0.648605 -0.584181 -0.548846 -0.538196 -0.512385 -0.457056 -0.442657 -0.421597 -0.401795 -0.392402 -0.386514 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15.957288 15.954969 15.955455 15.956685 15.953887 15.956458 15.957761 2.470779 1.579017 1.660210 1.506302 1.713028 1.649236 1.452899 1.662491 1.454866 1.549303 1.218650 1.458301 1.207606 1.254617 1.268786 1.229881 1.351109 1.310906 1.399421 1.674925 1.447366 1.234702 1.234367 1.352302 1.695955 1.202472 1.427388 1.320370 1.521650 1.638005 1.562868 1.731691 1.548927 1.023640 1.405768 1.561669 1.115207 1.273189 1.204146 1.143129 1.294242 1.353053 1.720099 1.345383 1.126711 1.257758 1.101240 1.321303 1.145896 1.343196 1.258133 1.335038 1.378527 1.416632 1.579079 1.325986 1.377924 1.538072 1.960914 1.545196 1.735109 1.604453 1.562231 2.108202 1.735167 2.213556 1.865607 1.899652 2.079582 2.266946 1.612707 2.107499 2.024594 1.631014 1.711194 1.588668 2.418802 2.353032 2.609642 2.050994 2.444261 2.487958 3.157543 2.385420 2.294938 2.427135 2.776445 2.889949 2.636368 2.977785 2.941282 3.065719 2.968495 3.005471 2.970588 2.508780 2.589996 2.724282 2.697371 2.787354 2.601772 2.554519 3.038448 2.673749 2.742751 2.855849 2.871515 5.453727 57.408405 57.409234 57.410253 57.407367 57.403185 57.398737 57.380636 57.396693 57.391048 57.380641 105.841975 4.593185548199D+02 PT785.800S 2017-06-10T04:32:13.000+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 O C C C C C C C C C C H H H H H H H H H H -0.221019 0.393837 0.297177 0.157757 -0.529867 -0.542535 -0.425837 -0.369896 -0.671670 -0.243360 -0.217475 0.233655 0.227532 0.271584 0.246658 0.255086 0.222544 0.223384 0.232076 0.228657 0.231711 0.00000 -9.90955 -9.90745 -9.90626 -9.90419 -9.90331 -9.88938 -1.00462 -0.77626 -0.73543 -0.70690 -0.67260 -0.64861 -0.58418 -0.54885 -0.53820 -0.51238 -0.45706 -0.44266 -0.42160 -0.40180 -0.39240 -0.38651 -0.37830 -0.36723 -0.34268 -0.33003 -0.32224 -0.31700 -0.30913 -0.30016 -0.29228 -0.25806 -0.21108 -0.19374 -0.05036 -0.02373 0.01316 0.06691 0.09264 0.10315 0.11253 0.11404 0.12821 0.13406 0.13725 0.14838 0.15986 0.16510 0.16996 0.17967 0.19125 0.19703 0.20582 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81713 -9.96227 -9.95531 -9.91434 -9.91368 -9.90955 -9.90745 -9.90626 -9.90419 -9.90331 -9.88938 -1.00462 -0.77626 -0.73543 -0.70690 -0.67260 -0.64861 -0.58418 -0.54885 -0.53820 -0.51238 -0.45706 -0.44266 -0.42160 -0.40180 -0.39240 -0.38651 -0.37830 -0.36723 -0.34268 -0.33003 -0.32224 -0.31700 -0.30913 -0.30016 -0.29228 -0.25806 -0.21108 -0.19374 -0.05036 -0.02373 0.01316 0.06691 0.09264 0.10315 0.11253 0.11404 0.12821 0.13406 0.13725 0.14838 0.15986 0.16510 0.16996 0.17967 0.19125 0.19703 0.20582 0.22133 0.23462 0.24377 0.25711 0.27052 0.27497 0.28626 0.29848 0.31309 0.32874 0.33985 0.34391 0.34661 0.36081 0.36522 0.37721 0.37949 0.39163 0.39813 0.40284 0.40797 0.42099 0.43601 0.44738 0.45554 0.47439 0.51108 0.51505 0.53373 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2.18052 0.95523 1.29812 0.32528 -0.41028 -0.22109 -0.35161 -0.05960 0.10115 -0.06189 -0.82206 0.64348 -0.04943 0.35776 -0.16697 0.78602 0.15653 -0.00140 -1.03790 1.27992 -1.33392 -2.15088 2.28338 0.77382 0.89907 -0.65910 -0.52542 -2.74770 -0.47240 -0.07465 -0.01253 -0.09035 -0.04760 0.02675 0.01304 0.00473 0.02574 -0.05447 -0.02264 -0.05381 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 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 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 1.13239 0.85926 0.95441 0.90600 1.01704 1.16125 1.23924 0.21642 0.33767 0.45553 1.17454 0.81395 0.77813 0.33159 0.90622 0.76928 0.81920 -0.14959 -0.06464 0.20719 1.17432 0.81400 0.75612 0.38785 0.92496 0.89664 0.80348 -0.11108 -0.15992 0.22212 1.17439 0.81386 0.77048 0.32718 0.77124 0.93634 0.84596 0.00754 -0.00972 0.19711 1.17423 0.81425 0.72260 0.66380 0.85367 0.93525 0.89865 0.11786 0.19965 0.13544 1.17428 0.81412 0.74007 0.56030 0.88522 0.93820 0.82874 0.08776 0.22125 0.27307 1.17437 0.81409 0.74920 0.55858 0.90275 0.93869 0.77241 0.06069 0.19252 0.24667 1.17434 0.81415 0.74883 0.54373 0.90552 0.94102 0.78560 0.02758 0.16894 0.24606 1.17426 0.81440 0.72678 0.68157 0.90911 0.92150 0.87002 0.20235 0.21882 0.14881 1.17441 0.81417 0.75385 0.52318 0.93050 0.90509 0.76923 0.13488 -0.01503 0.24805 1.17441 0.81419 0.75431 0.52617 0.91858 0.91386 0.76848 0.07791 0.01744 0.25295 0.50885 0.26476 0.51156 0.26511 0.51170 0.22167 0.51552 0.24188 0.51207 0.23798 0.51005 0.26910 0.51108 0.26991 0.50940 0.25329 0.51592 0.26073 0.51554 0.25751 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 C C C C C C C C C C H H H H H H H H H H -0.279226 0.414126 0.291501 0.165608 -0.515395 -0.523007 -0.409968 -0.355761 -0.667614 -0.238336 -0.218304 0.226390 0.223335 0.266633 0.242605 0.249946 0.220851 0.219013 0.237309 0.223344 0.226949 0.00000 -3.08380482e-01 3.37091681e-01 3.08019393e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7838 0.8568 0.0783 1.1639 -54.5662 -59.5404 -68.7781 -1.9768 -1.5531 1.3159 6.3953 1.4212 -7.8165 -1.9768 -1.5531 1.3159 16.8858 -0.5471 6.6210 13.9312 -0.2579 1.7905 -1.9481 -3.5355 2.5608 1.5677 -1922.3480 -399.7086 -147.6504 -10.1407 -33.3940 -21.0376 -21.3090 -3.9371 -39.7511 -400.0946 -395.5219 -106.5089 -5.9653 -6.9538 -2.7766 0 -461.6684873 3.683E-9 7.281E-5 4.7547769,1.0566051,-5.811382,-1.4696948,-1.1546653,0.9783719 C01 [X(C10H10O1)] -0.3083805 0.3370917 0.0308019 @ -0.000296744 -0.000080928 0.000026151 0.000049445 0.000026353 -0.000010668 -0.000124836 -0.000088673 -0.000050263 0.000364056 0.000223763 -0.000006676 0.000028574 -0.000045121 -0.000019238 0.000022042 -0.000021691 0.000023928 -0.000007056 -0.000005155 -0.000012986 -0.000082704 -0.000038779 0.000024879 0.000024741 0.000008208 0.000017635 -0.000003383 -0.000053609 0.000005344 0.000027198 0.000069532 0.000000573 -0.000006626 0.000012298 -0.000020863 0.000014042 0.000000276 -0.000019832 0.000002587 -0.000010457 0.000016856 0.000002900 -0.000004842 -0.000006982 0.000006734 0.000020123 0.000013339 0.000003045 -0.000004994 0.000005090 0.000005120 -0.000013983 -0.000009125 -0.000009521 -0.000008473 0.000005991 -0.000012817 0.000007632 0.000005247 -0.000006796 0.000008517 0.000011601 136.1064 AuxInfo=1/0/N:9,5,10,11,7,8,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:s1;;s1s3;s2;s2s3;s3;s4;s5;s7;s8s10;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000076582 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,5,10,11,7,8,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:s1;;s1s3;s2;s2s3;s3;s4;s5;s7;s8s10;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14682.inp" -scrdir="/scratch/" chk=000076582-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 000076582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 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| 0.000404 0.000081 0.051926 0.016650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.275822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 557.8840657744 130 304 130 39 39 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 0 136.1064 AuxInfo=1/0/N:9,5,10,11,7,8,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:s1;;s1s3;s2;s2s3;s3;s4;s5;s7;s8s10;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.429916 0.000000 2.322247 2.290899 0.000000 1.411462 2.270378 1.427009 0.000000 2.476720 1.497232 3.777673 3.662345 0.000000 2.309278 1.382073 1.455543 2.303399 2.651087 0.000000 3.646513 3.696257 1.417732 2.446651 5.168615 2.657205 0.000000 2.508015 3.635419 2.497773 1.401313 4.947240 3.659058 2.892319 0.000000 3.065729 2.546773 4.661551 4.321791 1.552154 3.710603 6.034195 5.444949 0.000000 4.173533 4.641977 2.430700 2.773791 6.138403 3.859069 1.411781 2.473333 6.879837 0.000000 3.739354 4.620303 2.828378 2.392046 6.050036 4.245472 2.473030 1.414620 6.635435 1.424287 0.000000 2.749104 2.137189 4.317508 4.014342 1.108221 3.334009 5.705139 5.185091 2.180674 6.576849 6.363413 0.000000 3.392623 2.119205 4.165395 4.388421 1.104988 2.802959 5.457525 5.749900 2.192685 6.594156 6.717498 1.778205 0.000000 3.356488 2.199180 2.282364 3.361270 3.058639 1.088394 3.120155 4.677407 4.157427 4.477499 5.103429 3.797885 2.793744 0.000000 4.514303 4.275716 2.192266 3.450406 5.661224 3.016142 1.095172 3.987440 6.593301 2.183658 3.465621 6.259845 5.748444 3.095237 0.000000 2.815824 4.160632 3.487412 2.183625 5.277312 4.479444 3.985920 1.093668 5.594576 3.474212 2.199742 5.381235 6.205324 5.544504 5.081066 0.000000 3.452141 2.831537 4.635772 4.481669 2.203649 3.694343 5.904946 5.610376 1.104394 6.795617 6.673586 3.105817 2.548484 4.018735 6.375543 5.865923 0.000000 4.062724 3.493560 5.695573 5.371467 2.196473 4.646219 7.076837 6.484880 1.104758 7.955609 7.705270 2.503870 2.536789 4.963833 7.592572 6.572426 1.791311 0.000000 2.774990 2.811640 4.728695 4.066403 2.197630 4.077733 6.089077 4.978057 1.103368 6.729163 6.265133 2.542575 3.109111 4.745552 6.798378 4.935267 1.787182 1.790632 0.000000 5.268761 5.687394 3.426626 3.869160 7.184209 4.799677 2.172717 3.453969 7.935584 1.095598 2.177987 7.635594 7.580062 5.283851 2.510796 4.367645 7.799505 9.013123 7.803904 0.000000 4.660388 5.653754 3.923531 3.391894 7.048660 5.338464 3.455719 2.172236 7.559155 2.182576 1.095350 7.308852 7.764418 6.196544 4.357742 2.531425 7.609755 8.620492 7.092016 2.494985 0.000000 C10H10O 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 0 136.1064 AuxInfo=1/0/N:9,5,10,11,7,8,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21OC3C3C3CC3C3C3CC3C3HHHHHHHHHH/rB:s1;;s1s3;s2;s2s3;s3;s4;s5;s7;s8s10;s5;s5;s6;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1323187 0.6772964 0.5800348 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= 3741 NPrTT= 19176 LenC2= 3554 LenP2D= 12685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.43D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.482066167413 -461.527654730308 -0.045588562895 -461.623218188668 -0.095563458360 -461.303515426166 0.319702762501 -461.632665462455 -0.329150036288 -461.667966713156 -0.035301250701 -461.668416583428 -0.000449870272 -461.668466378279 -0.000049794850 -461.668474345101 -0.000007966823 -461.668500525963 -0.000026180861 -461.668500456100 0.000000069862 -461.668500655410 -0.000000199310 -461.668500690890 -0.000000035480 -461.668500702199 -0.000000011309 -461.668500702577 -0.000000000378 -461.668500702581 -0.000000000004 -461.668500702589 -0.000000000009 -461.668500703 17 4.593184427050e+02 -2.189647813794e+03 7.107768046115e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 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= 5.38D-15 1.52D-09 XBig12= 3.56D+02 1.42D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 9.88D+01 2.11D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 4.38D-01 9.18D-02. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 1.22D-04 1.22D-03. 41 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 1.55D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 1.65D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 4.31D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.479 2.543 106.785 -6.695 2.757 56.088 299.589 -4.756 227.358 -21.845 12.263 85.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587.100S 2017-06-10T04:35:12.000+02:00 -18.81714 -9.96228 -9.95531 -9.91434 -9.91368 -9.90955 -9.90745 -9.90626 -9.90420 -9.90331 -9.88938 -1.00463 -0.77626 -0.73544 -0.70690 -0.67260 -0.64861 -0.58418 -0.54885 -0.53820 -0.51239 -0.45706 -0.44266 -0.42160 -0.40180 -0.39240 -0.38652 -0.37830 -0.36723 -0.34269 -0.33004 -0.32224 -0.31701 -0.30914 -0.30016 -0.29228 -0.25806 -0.21107 -0.19375 -0.05036 -0.02373 0.01315 0.06691 0.09264 0.10315 0.11252 0.11403 0.12820 0.13405 0.13726 0.14837 0.15986 0.16510 0.16995 0.17966 0.19124 0.19702 0.20581 0.22133 0.23462 0.24375 0.25710 0.27051 0.27497 0.28625 0.29847 0.31307 0.32874 0.33985 0.34390 0.34660 0.36080 0.36520 0.37720 0.37950 0.39160 0.39815 0.40280 0.40795 0.42098 0.43597 0.44735 0.45551 0.47439 0.51107 0.51503 0.53375 0.56472 0.57627 0.60649 0.62673 0.63852 0.68829 0.71016 0.73331 0.75018 0.76571 0.82801 0.88847 0.90871 0.91428 0.93203 0.94814 0.97785 0.99839 1.01437 1.07318 1.09031 1.10335 1.12106 1.13019 1.14650 1.19251 1.23411 1.28450 1.32600 1.35467 1.45177 1.76411 22.29919 22.44128 22.52386 22.57043 22.57693 22.62270 22.65308 22.67280 22.73024 22.77928 41.53995 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 C C C C C C C C C C H H H H H H H H H H -0.279210 0.414068 0.291386 0.165654 -0.515475 -0.522986 -0.409902 -0.355764 -0.667601 -0.238308 -0.218315 0.226402 0.223350 0.266686 0.242596 0.249939 0.220856 0.219018 0.237317 0.223329 0.226960 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 -0.279210 0.414068 0.291386 0.165654 -0.065723 -0.256300 -0.167305 -0.105826 0.009590 -0.014978 0.008645 0.00000 3.02640056e-01 3.42008028e-01 3.40921082e-02 1.63478992e+02 2.54263229e+00 1.06784807e+02 -6.69491888e+00 2.75674709e+00 5.60883176e+01 -5.7833 -2.8981 0.0005 0.0005 0.0008 11.2614 54.0214 95.1337 182.8292 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 54.0058 95.1274 182.8277 218.3655 248.0606 280.1612 358.9741 431.9971 454.0406 492.2736 571.4222 602.7840 622.6881 666.4559 748.7828 752.1024 777.6630 796.7948 828.1157 859.6794 862.0512 901.8375 936.3494 960.2409 975.2180 1007.0610 1054.6955 1069.9460 1095.1920 1144.0439 1159.3964 1164.8707 1221.1233 1255.4465 1274.5301 1310.3461 1320.9710 1388.5637 1411.9843 1442.2588 1457.5618 1464.3833 1474.9618 1487.5896 1591.5055 1603.7494 1624.0601 2985.3877 2990.8034 3051.6827 3088.4162 3101.2759 3130.9341 3144.7667 3159.7944 3174.1013 3221.3792 2.7360 3.4302 1.7903 1.9758 4.3367 1.9946 4.0631 3.0213 3.7940 4.4211 3.6571 6.6197 5.0125 3.8963 3.7410 1.2430 1.3329 3.6897 1.3351 4.6830 1.4803 7.1513 1.3860 2.1642 1.3029 2.0874 1.8566 1.6358 2.1743 1.4763 1.4865 1.5003 2.0207 2.2537 1.4662 1.7258 1.6173 1.2005 4.2802 3.0552 1.1229 2.6945 1.0448 1.0608 7.0277 7.4033 7.9743 1.0629 1.0356 1.0972 1.1006 1.1009 1.0855 1.0906 1.0961 1.0990 1.0984 0.0047 0.0183 0.0353 0.0555 0.1572 0.0922 0.3085 0.3322 0.4608 0.6312 0.7036 1.4171 1.1451 1.0196 1.2358 0.4143 0.4749 1.3802 0.5394 2.0392 0.6481 3.4268 0.7160 1.1757 0.7301 1.2473 1.2168 1.1033 1.5366 1.1384 1.1772 1.1994 1.7753 2.0928 1.4033 1.7459 1.6628 1.3638 5.0278 3.7444 1.4055 3.4044 1.3393 1.3831 10.4876 11.2189 12.3922 5.5814 5.4579 6.0202 6.1854 6.2384 6.2692 6.3548 6.4476 6.5236 6.7155 0.3865 1.9739 1.3527 1.1913 0.8730 2.0409 1.4697 5.5772 1.5268 0.9287 0.0623 1.3050 2.8038 4.2478 1.5727 85.0222 2.0494 5.3969 44.5298 10.4330 7.7129 12.6183 6.1760 19.7693 0.0187 9.7383 17.9248 3.1076 8.9146 8.5679 18.8059 14.7225 5.5457 14.1409 2.9769 1.1370 16.7209 8.6428 10.0338 31.8828 9.7460 7.3643 12.3395 9.4548 9.8593 24.5708 1.9008 27.3801 39.3520 8.8351 46.4187 33.4327 1.4633 12.7041 26.3789 14.3359 4.4613 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 0.04 0.12 0.00 0.06 0.08 -0.02 0.02 -0.02 0.02 0.02 0.07 0.00 0.09 0.05 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